Datasets:
blaschma
/
NMO_Baseline_Relevant_Candidates

Dataset card Data Studio Files
xet
 Community
1
task
stringclasses
3 values
hash
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32
32
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1 value
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1 value
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1 value
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stringclasses
1 value
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1 value
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2 values
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1 value
calculation_settings__electronic_structure_method
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1 value
calculation_settings__transport_method
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1 value
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stringclasses
1 value
calculation_settings__temperature
float64
289
300
calculation_settings__oracle_config
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3 values
molecular_junction__smiles
stringlengths
49
226
molecular_junction__encoding
stringlengths
47
196
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float64
2.82
4.5
molecular_junction__hl_gap
float64
molecular_junction__oracle_call
int64
molecular_junction__fitness
float64
0
2.46
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listlengths
17
72
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listlengths
17
72
phonon_transport__electrode_model
stringclasses
1 value
phonon_transport__kappa
float64
0.1
10.5
⌀
phonon_transport__energy
listlengths
5k
5k
⌀
phonon_transport__transmission
listlengths
5k
5k
⌀
electronic_transport__electrode_geometry
stringclasses
1 value
electronic_transport__electrode_method
stringclasses
1 value
electronic_transport__conductance
float64
0
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⌀
electronic_transport__seebeck
float64
-371.29
265
⌀
electronic_transport__kappa_el
float64
0.04
34.2
⌀
electronic_transport__zt
float64
3.02
8.63
⌀
electronic_transport__energy
listlengths
1k
1k
⌀
electronic_transport__transmission
listlengths
1k
1k
⌀
upconversion__log_p_upconversion
float64
7.88
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⌀
upconversion__log_p_upconversion_scaled
float64
0.35
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⌀
upconversion__molecular_length
float64
9.46
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⌀
upconversion__surface_area
float64
11.3
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⌀
optomechanics
099097ca645363a7cb26c34114c01183
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]OC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])C2=C1[H]
[:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:0frag_56][Ring2][:0frag_4][pop][Branch]
4.004797
null
null
0.129329
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.73417351, 0.48604651, 3.09530163 ], [ -0.8893007, 0.34785106, 4.42303126 ], [ -1.52602036, 2.33652736, 5.98452945 ], [ -1.22919224, 1.41401028, 5.25175032 ], [ -2.0385611, 3.29849608, 8.15578345 ], [ -1.87456488, 3.3978843,...
null
null
null
null
null
null
null
null
null
null
null
null
8.024951
1.594702
17.465957
74.805693
optomechanics
0994475e4572b83e8703db148b90549f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]ON1C(=O)N=C2C(=NC3=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C3N2[H])C1=O
[:1frag_41][Ring1][:0frag_65][C][:1frag_41][Ring1][:2frag_56][Branch][:0frag_4][pop][Ring1]
3.698368
null
null
0.309878
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.25647831, -2.21853716, 2.32023272 ], [ 0.38335896, -3.37034505, 3.00412281 ], [ 0.39268387, -3.47052877, 5.60804121 ], [ 0.38836481, -3.41618578, 4.39408314 ], [ 0.39636647, -3.55102725, 6.99455813 ], [ 0.28217335, -2.464820...
null
null
null
null
null
null
null
null
null
null
null
null
8.255822
2.545342
17.624554
38.736195
optomechanics
0996f8292e0281da9760e48510b5a835
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41]frag_6][Branch][=Branch][:1frag_65][Ring1][:1frag_41]frag_37][Branch][C][:1frag_65][C][:1frag_41][=N][Ring2][=Branch][C][C][:2frag_53][Ring1][#Branch]
4.396228
null
null
0.407235
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.71933096, 0.29680896, 2.70422515 ], [ -2.71899495, 0.34330088, 3.60151193 ], [ -2.49021357, 0.3543358, 4.974534 ], [ -2.30711066, 0.35586059, 6.17538143 ], [ -2.10561115, 0.34144202, 7.54944631 ], [ -0.87701875, 0.36167073,...
null
null
null
null
null
null
null
null
null
null
null
null
9.169796
4.230047
17.27116
20.495462
phonon
0998ce78cf08432b3b332edc149c1069
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][N][:7frag_64][O][:1frag_0][Ring2][Ring1][:1frag_1]frag_15][Ring2]frag_47][Ring1][Ring2]
2.816667
null
null
0.785092
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.737437897769262, 0.7658864689012739, 3.5871454830598757 ], [ -1.694933173293568, 0.13253690818391584, 2.5486219440009656 ], [ -6.788072255947386, -1.0780278394395388, 7.185983977249442 ], [ -6.7872354391185254, -0.3522405207137989, 8.399442738716461 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.215384
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4017506231277232e-13, 5.619377576107643e-13, 1.2592189660778907e-12, 2.2383709469275814e-12, 3.4934561753824367e-12, 5.019342146778127e-12, 6.867446281783041e-12, 8.948443548650875e-12, 1.13593110612209e-11, 1.3992296904463686e-11, 1.6940509758867073e-11, 2.0139603526536654e-11, 2.367...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
09993eeccbeb0fb40b54b625ba496d73
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][Ring2][Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch]
3.178653
null
null
1.340723
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.593035304163614, 1.2001552251864622, 2.8810651068173896 ], [ 1.4525796195455885, 1.0304095856120987, 2.4938102221711063 ], [ 3.922610468935373, 1.393252507351321, 3.3227435314034848 ], [ 5.003038801503502, 1.0893852901009644, 2.4412783193652485 ], ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.116539
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.573982422603843e-13, 1.0319996810240206e-12, 2.3183139435944966e-12, 4.127289222194408e-12, 6.4703689454936875e-12, 9.28291297996875e-12, 1.2641430437165813e-11, 1.6531205224157297e-11, 2.084242500810518e-11, 2.576358223982389e-11, 3.098327497341735e-11, 3.6942265219108705e-11, 4.3137...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09a25090c34302cd64fea340bea2b2fe
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(S[Au])=C([H])C([H])=C([H])C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:4frag_56][=Branch]
3.464559
null
null
0.224177
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.02738055, 0.64256188, 3.15784982 ], [ -0.29792064, 1.14792503, 4.37501876 ], [ 0.48376608, 0.8340211, 5.52275985 ], [ 0.28010763, 1.28299734, 6.78715104 ], [ -0.69303092, 2.24754779, 7.18173916 ], [ -1.02582742, 2.59173962,...
null
null
null
null
null
null
null
null
null
null
null
null
8.265623
2.326134
15.252065
63.276342
phonon
09b026231c2441293dbe1e1e7d9a241a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][#Branch]
3.178653
null
null
1.342626
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5930352586983174, 1.2001551803601143, 2.8810651614727902 ], [ 1.4525795796275, 1.030409545352617, 2.493810258323013 ], [ 3.922610421355853, 1.3932524624267806, 3.3227435921977317 ], [ 5.003038755072018, 1.0893852423749304, 2.441278382208894 ], [ ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.116374
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.5735858756592567e-13, 1.0329312275306202e-12, 2.325367546088253e-12, 4.113875906597286e-12, 6.4096284703440976e-12, 9.275796276908554e-12, 1.2531613767519101e-11, 1.641277218300541e-11, 2.078049017584238e-11, 2.5544949835976105e-11, 3.092656686298767e-11, 3.6823405435981726e-11, 4.299...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09b02ed4b2d480f80da438d4e60035eb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[Branch][:1frag_41][Ring1][Branch][Branch][C][=Branch][:1frag_41][C][=Branch][=Branch][:1frag_65][=N][:1frag_41][C][Branch][:0frag_65][Ring1][:3frag_37][Ring1]
4.217252
null
null
0.427499
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.22500767, 0.89938868, 2.11207629 ], [ -1.30757112, 0.51350468, 3.01275956 ], [ -1.50236405, 0.58304471, 4.42127877 ], [ -0.57056452, 0.1940343, 5.32191527 ], [ -0.76366071, 0.26632751, 6.69706041 ], [ -0.92469859, 0.3282125...
null
null
null
null
null
null
null
null
null
null
null
null
8.666153
4.169927
16.895892
14.514142
phonon
09bb952f17ceddf5f85f087f1defde6d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][Ring2][:0frag_65][Ring1][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1][=Branch]
2.816667
null
null
0.781472
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7283618778670748, 0.7469194104278524, 3.5951645976181545 ], [ -1.6843150607716606, 0.11387042952160631, 2.5565265257382053 ], [ -6.790993930324764, -1.0945419065905495, 7.178465760742086 ], [ -6.793413532644374, -0.36886042682362113, 8.391990365044013...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.216381
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.296355465465679e-13, 8.595568375992235e-13, 1.182763197278558e-12, 2.06080486876703e-12, 3.197831105819504e-12, 4.583144194020283e-12, 6.260690316867157e-12, 8.186588559833119e-12, 1.036546109361991e-11, 1.2779681826668998e-11, 1.545732292163038e-11, 1.82961996247899e-11, 2.1503143016...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
09c05ace12daac36b601b89caddfe882
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][C][:0frag_65]frag_15][Ring1][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1][=N][Ring1]
2.816667
null
null
0.817519
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7428576389122894, 0.7708540495348265, 3.5831564276861405 ], [ -1.6989861996818303, 0.13590590746328307, 2.545662499651031 ], [ -6.794201742286803, -1.0702648581502205, 7.182653092823301 ], [ -6.793249083650633, -0.3438901813803691, 8.395759479619862 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.206841
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3963151110612387e-13, 5.573379214737773e-13, 1.2544614869450244e-12, 2.231906933575223e-12, 3.486625701695778e-12, 5.0203851492680585e-12, 6.848092839323305e-12, 8.947456490993044e-12, 1.1293748922169833e-11, 1.3970489695647181e-11, 1.690719786395789e-11, 2.0015971519127262e-11, 2.358...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
09c63c86da149dd40b0784da95288741
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C(C#CS[Au])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C([H])C([H])=C21
[:0frag_65][#Branch][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][=C]
3.178653
null
null
1.305841
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -2.329340608301841, 1.6504407574199038, 2.8838206968551567 ], [ -1.6149026349672593, 0.7459695273052933, 2.4953356651159373 ], [ -7.567037468735016, 6.961011382085597, 7.541269820846006 ], [ -7.305422143883957, 5.890400050582627, 8.427555464199953 ], ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.119652
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.552354215566016e-13, 1.0257143441896877e-12, 2.300078313574594e-12, 4.105155451683551e-12, 6.403064276711001e-12, 9.219639808544233e-12, 1.254473955270008e-11, 1.6362387139645662e-11, 2.078498831381559e-11, 2.561780822196713e-11, 3.0860439204083434e-11, 3.6717809348552066e-11, 4.32434...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09ce58b2d81729b524eaea84d8fa160c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(OC(=O)C#CC#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])=N1
[:0frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][C][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:3frag_37][Branch][:3frag_14][C]
4.151249
null
null
0.132262
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.19807633, -3.34474965, 2.80684691 ], [ -0.76189099, -2.23409562, 2.18889056 ], [ -0.79771431, -3.79949354, 5.34282985 ], [ -0.98151928, -3.58161522, 4.16189944 ], [ 0.04838553, -3.23294172, 7.54921034 ], [ -0.59625413, -4.0...
null
null
null
null
null
null
null
null
null
null
null
null
7.97244
1.713572
19.45409
51.758805
optomechanics
09e0ee4e9bc9da759250f66d246789c5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=NC(=O)OC1=C(Cl)N=C([H])N=C1[H]
[:0frag_41][Branch][:0frag_65]frag_11][Ring2][:1frag_41][Ring1][:1frag_65][C][:1frag_52][C][:1frag_10][C][:2frag_37][C][:0frag_20][pop][Ring1]
4.497044
null
null
0.217443
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 3.46029822, -0.62475736, 2.86038985 ], [ 2.60173961, -0.43352391, 1.84074178 ], [ 2.65980504, -1.12373538, 5.2894016 ], [ 3.04827907, -0.89504049, 4.16139256 ], [ 2.21860767, -1.3692392, 6.58123548 ], [ 0.90686362, -1.51583504...
null
null
null
null
null
null
null
null
null
null
null
null
8.03651
2.342147
18.411818
35.018908
phonon
09e0f49884efdd199be9d55cc943348b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][=N][#Branch][:1frag_1][=N][C]
2.816667
null
null
0.778108
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.732028050955056, 0.749916000841597, 3.5926388236086906 ], [ -1.6871424314530714, 0.1159414195857174, 2.5545985075987514 ], [ -6.793435287493609, -1.0921167966503713, 7.177472930597679 ], [ -6.795309209068313, -0.36674672724820256, 8.391185564527424 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.217317
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4205165364301886e-13, 5.675901914269088e-13, 1.276770030846086e-12, 2.2841938843859433e-12, 3.5475478891294765e-12, 5.1303995773910316e-12, 6.975877341053316e-12, 9.106430887140249e-12, 1.1550021355999363e-11, 1.4295570803513069e-11, 1.731032678309319e-11, 2.0544252063436907e-11, 2.41...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
09e962ec09ee2ccca57923bf75813cb1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1]frag_55][Ring1]
2.816667
null
null
0.779491
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7283249106874925, 0.7466229375926194, 3.5953351889447984 ], [ -1.6839675417909332, 0.11331656501959081, 2.556866695799696 ], [ -6.791630526116472, -1.0945133134436622, 7.177778103904243 ], [ -6.794138334021932, -0.36892525634013634, 8.391358799664149 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.216931
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4411924073847587e-13, 5.770116914653733e-13, 1.2976373447992628e-12, 2.308420381930132e-12, 3.599532130693639e-12, 5.173908610572875e-12, 7.051098420418622e-12, 9.235960954367961e-12, 1.1674319497223529e-11, 1.4447690439844951e-11, 1.746443441252854e-11, 2.081895246475174e-11, 2.44296...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09eb477e1b8c5e25108713b809fb5b57
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][=N][:0frag_65][Ring1][:1frag_41][N][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:5frag_57][Ring1]
4.163623
null
null
0.157625
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.87157109, 2.28030092, 2.09560448 ], [ 1.15546655, 3.4584844, 2.67405601 ], [ 1.34133817, 3.75126912, 5.25886359 ], [ 1.25652581, 3.60915175, 4.0557272 ], [ 1.43258181, 3.93186042, 6.63558017 ], [ 1.28040507, 2.9403784, 7...
null
null
null
null
null
null
null
null
null
null
null
null
8.803126
1.573927
21.762902
97.14873
optomechanics
09ec22070f6b7e04e3c649dc4c7d3448
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C(C2=C(Br)C(OC(=O)C#CC([H])=C([H])C([H])=NC([H])=C([H])C#CS[Au])=NC([H])=N2)C([H])=N1
[:0frag_65][Ring1][:1frag_41][Ring1][:0frag_52][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:1frag_37][Ring1][:0frag_38][pop][Ring1][:2frag_37][Ring1]
4.430559
null
null
0.072218
[ "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.61666108, -0.69212361, 3.99005574 ], [ -0.11985854, -0.39103609, 3.07207828 ], [ 1.52198924, -1.03746711, 4.98410065 ], [ 1.20171203, -1.12439606, 6.30302889 ], [ -0.4608319, -0.70863445, 7.90866912 ], [ -0.06868437, -1.0391...
null
null
null
null
null
null
null
null
null
null
null
null
8.805514
2.804862
19.851903
39.36134
phonon
09f5a735f052c08681d695b618ede8bf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][Ring2][:0frag_65]frag_55][Ring1][:7frag_64][O][:1frag_0][Ring2][C][:1frag_1][Ring2]
2.816667
null
null
0.794117
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7456900102701123, 0.7721211069286452, 3.5815527984163964 ], [ -1.703071123905729, 0.13880308753496093, 2.5430199831410665 ], [ -6.800743564869187, -1.0747111460143992, 7.172378771793334 ], [ -6.800240328790283, -0.3514104958063658, 8.387324290682322 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.212936
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.5142365985230943e-13, 6.062682907786998e-13, 1.3633070367058409e-12, 2.42095297801892e-12, 3.7741389874446085e-12, 5.416771631933104e-12, 7.423213085888669e-12, 9.724073976591363e-12, 1.2310670712001315e-11, 1.5225334881741048e-11, 1.831929746787253e-11, 2.181788950894603e-11, 2.56259...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
09fabf8b99191b7ef993d26ce22695b7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][=C][:7frag_64][O][:1frag_0][Ring2][#Branch][=Branch][:1frag_1]frag_28][Ring2][Ring1]
2.816667
null
null
0.761838
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7266638031378534, 0.7448171241741243, 3.5963615432160143 ], [ -1.6817693144111872, 0.11077402493688351, 2.5583524712578383 ], [ -6.789328730600812, -1.0951011785501577, 7.180597257876872 ], [ -6.791399770347032, -0.3692813703106391, 8.394041692552868 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.221958
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4476927415098956e-13, 5.792148444899725e-13, 1.3034591852048583e-12, 2.3231505694859544e-12, 3.618592838566803e-12, 5.220949540751807e-12, 7.091121960456359e-12, 9.238946413470117e-12, 1.1662830423642134e-11, 1.4461609861016189e-11, 1.74899348476254e-11, 2.089357679924131e-11, 2.45252...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0a0085d5e022fc5f0b24217c3537553d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=Branch][:7frag_64][O][:1frag_0][=N][Ring2][=Branch][Branch][Ring2][Branch][:1frag_1][O]
2.816667
null
null
0.782715
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7298752095499108, 0.757203511522204, 3.592374085761006 ], [ -1.6868518103083632, 0.12296103399739175, 2.554414458613664 ], [ -6.784008893659257, -1.0850262773155397, 7.186762412438453 ], [ -6.784706159837904, -0.3583514848557275, 8.399693280775594 ]...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.216038
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.0324305023097849e-13, 4.131436132873839e-13, 9.302567396951567e-13, 1.6553308203326456e-12, 2.5812761216686964e-12, 3.704983368713055e-12, 5.040258141408849e-12, 6.600303203291302e-12, 8.34884158334992e-12, 1.0293196850419406e-11, 1.2544732613806175e-11, 1.488421885742497e-11, 1.75022...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0a03e93343dcbd08ea9af2fad9f58fa1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[C][:0frag_41][C][:1frag_41][Branch][:1frag_65][N][:0frag_41][Ring1][:1frag_65][C][:5frag_57][#Branch]
3.76035
null
null
0.191522
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.25093545, -2.22043964, 3.94263343 ], [ -0.19999343, -1.7939899, 2.6699498 ], [ -0.46684976, -3.58338485, 4.29779853 ], [ -0.52585647, -4.03499767, 5.57357887 ], [ -0.38033312, -3.21891582, 6.6912706 ], [ -0.25558057, -2.515...
null
null
null
null
null
null
null
null
null
null
null
null
8.069369
1.60457
16.91546
82.189395
optomechanics
0a0a86ca214f539c5051afc469392b92
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC2=C(N=C(C([H])=C([H])OC(=O)C3=C4C(=C([H])C([H])=C3C([H])=C([H])C#CC([H])=C([H])S[Au])N=C3C(=O)N([H])C(=O)N=C3N4[H])N([H])C2=O)N1[H]
[:1frag_41][Ring2][:1frag_65][Ring1][:1frag_41][Ring2][Ring1][:2frag_56][#Branch][:1frag_10][Ring1][#Branch][:1frag_41][C][Branch][:2frag_35][Branch][Ring2][C][=Branch][C]
4.331943
null
null
0.039195
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "C", "O", "C", "C", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ -1.05283502, -1.45692529, 2.67096085 ], [ -1.64721486, -1.74195994, 3.84445321 ], [ -1.54144555, -2.98913974, 4.44954192 ], [ -1.45200172, -4.07653141, 4.9844994 ], [ -1.35548171, -5.30567071, 5.62283015 ], [ -0.72973327, -6.3...
null
null
null
null
null
null
null
null
null
null
null
null
8.512554
1.469765
14.181279
194.834146
optomechanics
0a0d9dde7a93a4727a62bf97c7301702
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2N=C([H])N(C3=NC(Br)=NC(OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C3[H])C2=N1
[:1frag_65][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][N][:1frag_65][C][:1frag_10]frag_44][Ring1][:3frag_37][Ring1][:0frag_38][pop][=Branch][:2frag_22][Ring1]
4.360565
null
null
0.146864
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "N", "C", "N", "C", "C", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.39099782, -1.99453729, 1.87655327 ], [ 1.38087538, -2.27503038, 3.0576772 ], [ 1.28157087, -2.50470651, 4.42515522 ], [ 0.46462093, -1.78911149, 5.23691254 ], [ -0.34396748, -0.76018084, 4.77046481 ], [ -1.04159307, 0.136986...
null
null
null
null
null
null
null
null
null
null
null
null
8.19021
1.570687
16.511114
98.880666
optomechanics
0a19a3335e9ed1202395329f5f7c90e3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C([H])=C([H])C1=C(C([H])([H])C([H])([H])[H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_65][C][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:2frag_56][Ring1][Ring2][:1frag_8][pop][Ring1]
3.993002
null
null
0.166086
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.08338286, 1.04495711, 3.04250084 ], [ 0.17534607, 1.80022637, 4.15103238 ], [ 0.04550611, 1.27047787, 5.42871766 ], [ -0.06604095, 0.81791629, 6.55502144 ], [ -0.18677499, 0.32212805, 7.79510893 ], [ -0.2951202, -0.12930672,...
null
null
null
null
null
null
null
null
null
null
null
null
9.230938
2.039915
21.609335
94.64312
optomechanics
0a1cacb7e724bbadf5b618abf5382425
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:2frag_56][Ring2]
3.923288
null
null
0.215645
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.05513084, 1.63633123, 3.69308026 ], [ 1.28356746, 1.0314047, 2.77021048 ], [ 1.91514106, 1.5339934, 5.10890549 ], [ 0.97937893, 0.81351261, 5.77776983 ], [ 0.85017134, 0.71699609, 7.19184678 ], [ 1.63531587, 1.3243111, 8...
null
null
null
null
null
null
null
null
null
null
null
null
9.864072
2.588186
23.424027
86.553875
optomechanics
0a1dffb6dd760a0235c732dc068d642f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(=O)N([H])C1=C2N=C3C(=O)N(C([H])([H])[H])C(=O)N=C3N(N([H])[H])C2=C([H])C(C([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C1[H]
[:0frag_65][C][:1frag_41][Ring2][:0frag_65][Ring1][:1frag_41][C][:2frag_56][Branch][:0frag_5][pop][Ring1][:0frag_17][pop][=Branch][:0frag_13][Ring1][pop][=Branch]
4.13222
null
null
0.152666
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "N", "O", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.33378239, 2.52038484, 3.21274489 ], [ 0.31400491, 2.32995753, 2.01365553 ], [ 0.35466241, 2.67128846, 4.59415565 ], [ 0.16591486, 1.64999782, 5.46294183 ], [ 0.24494945, 1.96209316, 8.04779559 ], [ 0.204372, 1.82107327, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.563149
1.965115
20.408191
63.119749
optomechanics
0a1fd06bddf706aa8fbf6acf3f9e601d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C1=C([H])C(Cl)=NC([H])=C1OC([H])([H])[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring2][:1frag_65][Ring1][Ring1][:1frag_41][Ring2][C][:2frag_6][Branch][:0frag_20][pop][Branch][Ring2][:0frag_1][Ring1]
3.814881
null
null
0.265573
[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "Cl", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.2978669, 1.07475695, 2.74377686 ], [ -2.14875051, 1.56580398, 3.65963207 ], [ -1.96170808, 1.40196376, 5.0623154 ], [ -2.82199478, 1.88224971, 5.98865712 ], [ -2.64394898, 1.71113289, 7.35807745 ], [ -2.49952029, 1.56249696...
null
null
null
null
null
null
null
null
null
null
null
null
8.449374
3.076664
15.298452
38.1997
optomechanics
0a234ddfac8c2e5d0ed6bb9cab01e36a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]OC(=O)N1C2=NC(=O)N([H])C(=O)C2=NC2=C([H])C(Cl)=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C(C3=C([H])C4=C(C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])O4)=C21
[:1frag_41][C][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:2frag_56][Ring1][:0frag_20][pop][=Branch][:2frag_59][#Branch][pop][#Branch][:1frag_10][C]
3.992252
null
null
0.209341
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Cl", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", ...
[ [ -0.69732447, -1.1055402, 2.94415708 ], [ -1.00880139, -1.88018253, 3.99956791 ], [ -1.23924172, -1.35755311, 5.30100956 ], [ -1.55693918, -2.12756616, 6.36999746 ], [ -1.97673405, -1.14969714, 8.74694177 ], [ -1.78140474, -1.6...
null
null
null
null
null
null
null
null
null
null
null
null
9.701004
2.570534
19.643747
108.339447
optomechanics
0a328feacd7ea15f3c7579cb190f04d7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C([H])=C([H])N1C(=O)N=C2C(=NC3=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C3N2[H])C1=O
[:1frag_41][C][:1frag_41][Ring2][:1frag_65][C][:1frag_41][C][C][C][Ring1][C][C][Ring1][:2frag_56][Branch][:1frag_41][Ring1]
3.950374
null
null
0.333233
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.19576596, -2.23575846, 2.31270654 ], [ 0.27202183, -3.39200497, 2.99656703 ], [ 0.31719574, -3.45082263, 4.41621782 ], [ 0.39044907, -4.61070631, 5.11268445 ], [ 0.43134592, -4.66227138, 6.49940707 ], [ 0.46591817, -4.714829...
null
null
null
null
null
null
null
null
null
null
null
null
10.185693
4.035369
21.318271
38.899124
phonon
0a33d7ecfceea03ac27368066bb216af
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_28][Branch][:7frag_64][O][:1frag_0][Ring2][Ring1][:1frag_1]frag_28][Ring2]frag_47][O]
2.816667
null
null
0.825205
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7482985494666774, 0.7748086085749099, 3.5798761446705454 ], [ -1.7051997481080001, 0.14139101779574265, 2.5414171312420906 ], [ -6.805682980855368, -1.0701896480502198, 7.1680540715799355 ], [ -6.806448159645024, -0.3458107887033394, 8.382354430232454...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.204914
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.1745919720803494e-13, 4.697186650054475e-13, 1.052167576155727e-12, 1.8697920815824443e-12, 2.9225914223440785e-12, 4.207779090437125e-12, 5.716619452117433e-12, 7.44479304592982e-12, 9.432620483307286e-12, 1.1626258115959853e-11, 1.4208996826359233e-11, 1.6888962450778422e-11, 1.9834...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0a3797368fab739c71fc1fd4520bb74f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[=Branch][:0frag_41][Branch][:1frag_41][Branch][=Branch][:0frag_65][C][:1frag_41][Branch][:1frag_65][Branch][Ring1][:0frag_41][C][Branch][:1frag_65][C][:5frag_57][C]
4.057677
null
null
0.303708
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.72810104, 2.76693989, 2.34334448 ], [ 2.04032068, 2.01377437, 1.46582407 ], [ 2.63143028, 2.6545299, 3.7594212 ], [ 3.33183077, 3.43012623, 4.6179588 ], [ 3.14133069, 3.24180538, 7.20932353 ], [ 3.22745397, 3.32274265, 5...
null
null
null
null
null
null
null
null
null
null
null
null
8.956372
2.805466
21.938979
36.768568
optomechanics
0a47046b1b4e5d168f44e4debc2263a4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Branch][Branch][Branch][Ring1][=Branch][:1frag_41][#Branch][:1frag_65][Branch][:1frag_41][#Branch][:1frag_65][C][:1frag_65][#Branch][:3frag_37][C][:0frag_20][pop][Ring1]
4.346847
null
null
0.443415
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.35698564, -1.5028323, 2.82736049 ], [ -0.55992872, -2.41292002, 3.79555642 ], [ -0.49254447, -2.09886423, 5.18191093 ], [ -0.69326283, -3.00993084, 6.1628226 ], [ -0.62446976, -2.69970508, 7.51535735 ], [ -0.56422975, -2.43...
null
null
null
null
null
null
null
null
null
null
null
null
9.908701
4.525749
20.717333
21.011411
phonon
0a4c3b2db0846c770aa292d2fd073eb7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][O][C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][=C]
3.178653
null
null
1.405938
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5928228093753996, 1.1932682273005624, 2.88382738605961 ], [ 1.4523835396065576, 1.0231004542321038, 2.4967322396793774 ], [ 3.9226996714994677, 1.3867714249859553, 3.324401201551433 ], [ 5.002346527944352, 1.0824341019259114, 2.4421296976674483 ], ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.111133
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.5216805098031425e-13, 1.010783037130869e-12, 2.2801027559082865e-12, 4.0300848595797856e-12, 6.2722379373658654e-12, 9.294389043124074e-12, 1.2432850755861313e-11, 1.623185613697231e-11, 2.040997232333197e-11, 2.529353983204974e-11, 3.055277558727809e-11, 3.6376280460048704e-11, 4.254...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0a4cf9b30317dc9246f69e37b789ba86
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring1][:7frag_64][O][:1frag_0][Ring2][:1frag_1][C]
2.816667
null
null
0.807883
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7417598360142312, 0.7630700707701368, 3.5852465084746514 ], [ -1.697769097454919, 0.12946328896674306, 2.546940195671318 ], [ -6.800276241563087, -1.0809090596203903, 7.173143313171173 ], [ -6.800997206083762, -0.3564191327226924, 8.387381277609993 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.209307
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3311197305000688e-13, 5.323431582701654e-13, 1.1962686700603409e-12, 2.1304507637209813e-12, 3.312757186624271e-12, 4.783326078977579e-12, 6.507654224524595e-12, 8.507264337431764e-12, 1.0782910155049397e-11, 1.3277813744327904e-11, 1.6134175592763533e-11, 1.921757718237327e-11, 2.256...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0a51db28c2da745c88f5fe0d7cbd29a1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=Branch][C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch]
3.178653
null
null
1.377218
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.59293068471499, 1.1907910560841592, 2.8848940986496983 ], [ 1.4524985498818934, 1.0211602679801812, 2.4975176631350307 ], [ 3.92269793750933, 1.383837771056932, 3.326009154577156 ], [ 5.002651295408986, 1.079632999679227, 2.4440806742049963 ], [ ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.113451
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.5301399972539607e-13, 1.014662637764674e-12, 2.2899577199753107e-12, 4.054337594816548e-12, 6.2913242324103e-12, 9.168868789211082e-12, 1.2360469418826181e-11, 1.618115884338689e-11, 2.060359868827355e-11, 2.5402945372232644e-11, 3.065737594343254e-11, 3.6515707124706864e-11, 4.247372...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0a54b0877444dbf85e4b0b7e56c959ed
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][O][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O][Ring2]
3.178653
null
null
1.369724
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5916492297494087, 1.1910308038065027, 2.8857934639581946 ], [ 1.4513703392374089, 1.0213016043863468, 2.4980401958556495 ], [ 3.921448184302557, 1.3843147824434865, 3.326703009640339 ], [ 5.001175924949345, 1.0800859066780342, 2.444490952639206 ], ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.114072
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.2382327924657525e-13, 9.868330111406642e-13, 2.407974861173834e-12, 3.98323951947277e-12, 6.265075264133557e-12, 8.960883250697105e-12, 1.2167265459051002e-11, 1.5959058727310627e-11, 2.0142608067597045e-11, 2.4872890205807074e-11, 3.013937363571806e-11, 3.587945565652895e-11, 4.21567...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0a5863a061147efcda3b1230c2459f82
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Branch][=Branch][Branch][:1frag_41][C][=Branch][:1frag_65][=N][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Branch][:3frag_37][C][:0frag_20][pop][#Branch]
4.310024
null
null
0.278204
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.09390659, 1.28288755, 2.87316948 ], [ 0.36070819, 0.44283349, 3.63205853 ], [ -0.5283216, -0.58408144, 3.21827367 ], [ -1.22205101, -1.38595962, 4.06247994 ], [ -1.14994263, -1.3025855, 5.44886851 ], [ -1.09782071, -1.243915...
null
null
null
null
null
null
null
null
null
null
null
null
8.431731
2.922726
17.77663
31.888448
optomechanics
0a589594ed665bba8fddce2254836300
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_65][Ring1][:5frag_57][Ring1]
4.195672
null
null
0.101687
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.99411315, 1.18531041, 2.23436712 ], [ -2.63218025, 1.52747379, 3.36749448 ], [ -2.80029256, 1.60313436, 5.81710746 ], [ -2.15289684, 1.25211717, 4.6813224 ], [ -4.01622038, 2.27983299, 5.84621165 ], [ -5.07757001, 2.8700489...
null
null
null
null
null
null
null
null
null
null
null
null
7.900429
0.984519
21.225876
80.061922
optomechanics
0a615cd3be25ef823faa0a0e78f14799
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring2][:1frag_41][C][Ring1][:1frag_65][N][Ring1][:1frag_41][Ring1][C][:1frag_65][C][=Branch][C][Ring2][Ring2][Ring1][:2frag_56][Ring1]
3.873205
null
null
0.301883
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.33510394, 0.64554436, 2.85977103 ], [ 2.13041003, 1.02359533, 3.87808226 ], [ 3.40693643, 1.63466614, 3.72188499 ], [ 4.2043703, 2.01098628, 4.75082886 ], [ 3.87230703, 1.8466948, 6.09081943 ], [ 3.59988799, 1.71094422, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.779237
2.623216
21.107764
39.91245
phonon
0a6d7e609b1644ecb2dd2322738e3500
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][N][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1]frag_55][=C]
2.816667
null
null
0.809979
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7407419378033548, 0.7663573054276678, 3.5851367828804506 ], [ -1.69766192841034, 0.13250511352269473, 2.5469449539217712 ], [ -6.797777902262195, -1.078960817928552, 7.173664376098104 ], [ -6.79862169347803, -0.35440512672027835, 8.387862777974064 ]...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.208766
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.50162664963073e-13, 6.001525231641436e-13, 1.3561040311527162e-12, 2.404791860435851e-12, 3.742686282420804e-12, 5.387689426539222e-12, 7.329166787362063e-12, 9.554876855000227e-12, 1.2131714903496071e-11, 1.4925984059832587e-11, 1.8099199222687545e-11, 2.1526438617747168e-11, 2.52882...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0a6db6906f09c2e179121a7753d9e461
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring2][:1frag_41][Ring2][:0frag_65][N][C][:0frag_41][Ring1][:1frag_65][Ring1][Ring2][Ring1][C][Ring2][C][Ring1][:2frag_56][=Branch][Ring2]
3.873205
null
null
0.240628
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.55284111, -0.84488359, 2.69318196 ], [ 2.41760357, -1.30626454, 3.61605938 ], [ 3.6440585, -1.9643935, 3.31606712 ], [ 4.51125813, -2.42550415, 4.24966211 ], [ 4.14967675, -2.22296235, 6.82259873 ], [ 4.30891557, -2.31259358...
null
null
null
null
null
null
null
null
null
null
null
null
8.641662
2.090936
20.177835
61.879872
optomechanics
0a753557efeb370592ab11dabcdb716c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(OC(=O)C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=N1
[:1frag_41][Ring1][:1frag_41]frag_63][#C][:1frag_65][O][:1frag_41][C][:0frag_65]frag_6][Ring2][:0frag_65][O][:1frag_10]frag_50][Ring1][:1frag_37][=Branch]
4.270273
null
null
0.194737
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.09046732, -1.54172877, 1.90852736 ], [ -2.76868822, -2.02389957, 2.96377137 ], [ -3.90542165, -2.87205385, 2.8360551 ], [ -4.6038315, -3.36877641, 3.8861924 ], [ -4.28994325, -3.10699935, 5.21532629 ], [ -4.02475825, -2.884...
null
null
null
null
null
null
null
null
null
null
null
null
8.81184
2.017562
19.078141
85.753223
optomechanics
0a809f7d08d08b2dc32d920636037084
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][C][:1frag_41][Ring1][=Branch][=Branch][C][Ring1][:1frag_41][=N][Branch][C][:1frag_65][Branch][:0frag_65][=Branch][:1frag_41][C][:3frag_37][Ring2]
4.210558
null
null
0.176875
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.07531922, -1.6153144, 1.85784577 ], [ -2.7637544, -2.17528559, 2.8702322 ], [ -2.49507902, -1.96155232, 4.25075237 ], [ -3.19925911, -2.53410185, 5.25524622 ], [ -2.92171243, -2.31635031, 6.63022215 ], [ -3.6251021, -2.8936...
null
null
null
null
null
null
null
null
null
null
null
null
8.072033
2.338766
18.708844
35.093565
optomechanics
0a961126e325e9878b5c0ebf8124887d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(OC(=O)C#CC([H])=C([H])C#CC#CS[Au])=NC(Cl)=C1[H]
[:0frag_65]frag_11][Ring2][:1frag_65]frag_53][C][:0frag_41]frag_56][Branch][:1frag_65][C][:1frag_10]frag_39][Ring1][:0frag_37][Branch][:0frag_20][pop][Ring1]
4.230854
null
null
0.337774
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H" ]
[ [ -0.81401334, -1.56601378, 3.70068463 ], [ -0.93429359, -1.58213846, 2.48788693 ], [ -0.63872848, -1.48811357, 5.02722363 ], [ -0.48445818, -1.42417921, 6.23563542 ], [ -0.85069362, -2.19987206, 8.49217194 ], [ -0.29942009, -1....
null
null
null
null
null
null
null
null
null
null
null
null
8.899338
3.310276
17.445418
35.509815
phonon
0a9dde2cea5d52384e1be408c83cdcd6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C(C#CS[Au])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C([H])C([H])=C21
[:0frag_65][Branch][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][C][=Branch]
3.178653
null
null
1.347548
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -2.328360139202543, 1.6465909813333641, 2.8867490767777273 ], [ -1.6139959509308575, 0.74271002319395, 2.4967509703224953 ], [ -7.562521972040007, 6.957384660822243, 7.548174154943665 ], [ -7.3007722567155175, 5.886542423394139, 8.43413598564756 ], [...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.115949
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.482293884331632e-13, 9.861297976115901e-13, 2.2300210723164016e-12, 3.955211592271413e-12, 6.478567682322023e-12, 8.743618676310128e-12, 1.2159336038042312e-11, 1.574418199978833e-11, 1.9924796187953397e-11, 2.466007432977424e-11, 2.9759958386499363e-11, 3.5454549018876236e-11, 4.1585...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0a9f41f1d3c93a8aa6beb245143c827a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C(N([H])[H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][C][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Ring1][:0frag_17][pop][Ring2]
4.090005
null
null
0.263488
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.08503965, 1.65423398, 2.68091701 ], [ -0.53507598, 0.78470307, 3.55371877 ], [ 0.22169077, -0.38611367, 3.28629622 ], [ 0.73799166, -1.2007721, 4.23897467 ], [ 0.47153811, -0.82046026, 6.80309395 ], [ 0.58927352, -0.9879815...
null
null
null
null
null
null
null
null
null
null
null
null
8.513725
2.460639
20.785515
37.62185
phonon
0aa5a7bcaef45a554f3eb9a364ccfc42
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=Branch][:7frag_64][O][:1frag_0][Ring2][=Branch][=Branch][#Branch][Branch][:1frag_1][Branch]
2.816667
null
null
0.820714
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7533318287797868, 0.782194107337439, 3.5750364946968385 ], [ -1.7104468628576404, 0.14786786955152495, 2.5371205529432697 ], [ -6.800202060671831, -1.0619428102041593, 7.179401003484828 ], [ -6.796823841434007, -0.3376765412638888, 8.393766802971053 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.206035
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.0870359381512026e-13, 4.357792338788302e-13, 9.805281586672265e-13, 1.7414209180569018e-12, 2.720079803758546e-12, 3.9223164646773334e-12, 5.3422266610425595e-12, 6.958683195640303e-12, 8.852170732542852e-12, 1.0869070400654213e-11, 1.3146579311285045e-11, 1.5597552763257916e-11, 1.83...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0aa5d648c94a221fc626acf05e727c5b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C2C([H])=C([H])C([H])=C([H])C2=C(C#CC#CC(=O)ON2C([H])=C([H])C([H])=C2Br)C2=C([H])C([H])=C([H])C([H])=C12)=C([H])S[Au]
[:1frag_41][Ring1][:1frag_65][C][:1frag_65][Ring1][:8frag_64][#Branch][:0frag_65][C][:0frag_65][Ring1][:1frag_10][C][:3frag_23][=Branch][:0frag_38][pop][#Branch]
3.890342
null
null
0.344492
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "N", "C", "Br", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.19681401, -1.46199147, 2.60517575 ], [ -1.84330337, -2.29039833, 3.4432583 ], [ -1.8278504, -2.12035434, 4.82221406 ], [ -1.82199056, -1.98233724, 6.03299762 ], [ -1.81567279, -1.83391095, 7.36624026 ], [ -1.80921699, -1.69...
null
null
null
null
null
null
null
null
null
null
null
null
10.092471
3.010277
24.118414
68.84376
phonon
0aaffb3e3c038f5df900d6c37cc38a5e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][=Branch]
3.178653
null
null
1.342558
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5930352252667572, 1.200155112442646, 2.881065225361824 ], [ 1.4525795502966328, 1.030409485802267, 2.493810305386501 ], [ 3.9226103864182713, 1.393252387551089, 3.322743664632615 ], [ 5.00303872108504, 1.0893851753726815, 2.4412784498991016 ], [ ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.11638
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.5540921916485104e-13, 1.0328119652916468e-12, 2.328631428308303e-12, 4.1120028389241e-12, 6.50692347226034e-12, 9.281368208713392e-12, 1.2600480554791904e-11, 1.63702263550336e-11, 2.0700132580264707e-11, 2.548510014133143e-11, 3.092402375837189e-11, 3.6884866688735585e-11, 4.30541713...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0ab0ad6ce7ea223668c6256e5b5b83cf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C(C2=NC(F)=C(OC(=O)C#CC3=C4C([H])=C([H])C([H])=C([H])C4=C(C#CC([H])=C([H])S[Au])C4=C([H])C([H])=C([H])C([H])=C34)C(Cl)=N2)C([H])=N1
[:0frag_41][Ring1][:0frag_65][Ring1][:8frag_64][#Branch][:1frag_65][Ring1][:1frag_10][Ring1][:2frag_37][Branch][:0frag_20][pop][C][:0frag_16][pop][Ring1][:2frag_37][C]
3.655229
null
null
0.411953
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "F", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ -0.31367125, 1.16176899, 3.08407172 ], [ -0.45448738, 2.21165603, 2.25873715 ], [ -0.44183981, 1.33967115, 5.68064467 ], [ -0.38427807, 1.26866989, 4.46944935 ], [ 0.03484455, -2.10565384, 8.05411118 ], [ -0.02822033, -2.00769...
null
null
null
null
null
null
null
null
null
null
null
null
10.51796
3.480662
23.712338
68.454838
phonon
0ab33a9bc6bb27164bb0d198e1fbcd2d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][#Branch][:0frag_64][=N][:6frag_12][N][:0frag_38]frag_38][pop][N][:0frag_65][=Branch]
3.178653
null
null
1.365399
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5920319080208247, 1.1910057044249185, 2.8855094244691575 ], [ 1.4517262764851437, 1.0211892253346015, 2.4978790052638447 ], [ 3.92185135578079, 1.3842944387645768, 3.3263485939385613 ], [ 5.001571967456149, 1.0800313986713121, 2.44412967984988 ], [...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.114433
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.384483398492482e-13, 1.0343590133715663e-12, 2.147228141818891e-12, 4.03658096531645e-12, 6.326556899888258e-12, 9.128225085530683e-12, 1.2310184989428041e-11, 1.601932822503649e-11, 2.029582231444227e-11, 2.485166065990807e-11, 3.023261502255181e-11, 3.6070577080771216e-11, 4.2340193...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0abade346a9781087e403473fc5935d6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][C][:1frag_65][C][:0frag_41][C][Ring1][C][C][:1frag_65][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch]
4.136531
null
null
0.26322
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.45246705, 0.74625895, 3.10144177 ], [ 0.35030035, 0.85097887, 4.43778281 ], [ 1.30553729, 1.53759628, 5.23828039 ], [ 1.21225233, 1.64011745, 6.58508449 ], [ 2.14820245, 2.30425711, 7.36737726 ], [ 2.96638864, 2.8817084, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.283244
2.604088
23.997249
48.861039
optomechanics
0abb2f5f587a194affd0a95c35a840a8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][Ring1][Ring1][Ring2][Ring2][C][:1frag_41][Ring1][:0frag_65][Ring1][Ring1][#Branch][:0frag_41][C][C][:2frag_56][Branch]
3.999134
null
null
0.33514
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.91169047, 2.00011677, 1.63959506 ], [ -2.53013252, 3.11064026, 2.0756836 ], [ -3.04110529, 3.22154398, 3.36630194 ], [ -3.4741288, 3.33046552, 4.49611855 ], [ -3.92284665, 3.47657957, 5.80410247 ], [ -3.9669924, 2.46818005,...
null
null
null
null
null
null
null
null
null
null
null
null
9.69937
3.165512
21.10839
55.555689
optomechanics
0ad13d059fdcb1ecfde26c573b20770b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring2][:0frag_41][C][:1frag_65][C][:1frag_41][C][:0frag_65][Ring1][:1frag_65][Ring1][C][Ring2][C][Ring2][Ring2][Ring1][:2frag_6][Ring2]
4.076747
null
null
0.346899
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.17248603, -0.58242067, 3.26751671 ], [ 0.490712, -1.72757221, 2.64465112 ], [ -0.19155702, 0.72389674, 5.3021684 ], [ 0.13351044, -0.43428427, 4.6833586 ], [ -0.23221704, 0.86415984, 6.685209 ], [ -0.27409041, 0.99937583, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.790045
3.225108
19.574593
27.615534
optomechanics
0adc19c599713f39fbc141fc00e3f5e5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(F)=C(OC(=O)C#CC([H])=C([H])C#CC#CS[Au])C(Br)=N1
[:1frag_65][Ring1][:0frag_65][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_10]frag_44][Ring1][:2frag_37][Branch][:0frag_38][pop][=Branch][:0frag_16][pop][C]
4.484088
null
null
0.407782
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "F", "Au", "S", "H", "H", "H" ]
[ [ 0.11793003, 1.37474507, 2.76929311 ], [ -0.08790011, 1.12711365, 3.94526485 ], [ -0.50970031, 0.49361667, 6.38934561 ], [ -0.31444225, 0.7907742, 5.22198135 ], [ -0.70685312, 0.1482499, 7.71553132 ], [ -0.37807428, 0.95953173,...
null
null
null
null
null
null
null
null
null
null
null
null
9.478819
4.371746
18.437242
20.827827
optomechanics
0adcd9fc374eb40229065ffab5826caa
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N(C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:0frag_41][C][:0frag_41][Ring1][:1frag_65][Branch][:1frag_41][C][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_53][C][:4frag_0][Ring2]
3.876056
null
null
0.231411
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.67890899, -0.64433605, 4.1602342 ], [ 0.955546, -0.45977443, 3.04247082 ], [ 1.81307794, -1.0659551, 6.5649556 ], [ 1.09133804, -0.87396813, 5.4358935 ], [ 1.23590023, -1.2942896, 7.80801032 ], [ 0.73535803, -1.49662488, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.345793
2.734732
19.708631
68.222306
optomechanics
0ae65e328e8861791b9c41c19c6f38a6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C([H])C(C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][:0frag_46][pop][=Branch][:0frag_41][Ring1]
4.187726
null
null
0.197626
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0734203, -0.10842547, 3.30858161 ], [ 0.88489351, -1.08716814, 2.86986973 ], [ -0.14564297, 0.14962035, 4.65573895 ], [ -0.35377452, 0.39594728, 5.8279112 ], [ -0.5802893, 0.66490308, 7.17012118 ], [ -1.40402953, 1.65410101,...
null
null
null
null
null
null
null
null
null
null
null
null
8.533472
1.989748
15.470067
104.713377
optomechanics
0aef6263c065a9e15f07f18b6ca0b12e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=NC([H])=C([H])C#CC1=C2C(=NC([H])=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][Branch][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:0frag_65][Ring1][:1frag_52][Ring1][:1frag_41][N][:0frag_65][Ring1][:5frag_57][#Branch]
4.440243
null
null
0.192857
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.84852197, -1.44523082, 2.74865946 ], [ -1.11228173, -2.32294317, 3.73381263 ], [ -1.24734937, -3.72930318, 3.55107089 ], [ -1.50059056, -4.60588066, 4.55230508 ], [ -1.66910259, -4.23234647, 5.88141271 ], [ -1.81189875, -3....
null
null
null
null
null
null
null
null
null
null
null
null
8.671117
2.122124
19.58206
65.588522
phonon
0b0210b1e6e01563c87c6ac9b41d847b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65]frag_39][Ring1]
3.178653
null
null
1.355112
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.592523251595646, 1.1922465661839448, 2.8845473909435317 ], [ 1.4521413621340937, 1.0220225718676865, 2.4973106957619904 ], [ 3.922401400162985, 1.3855585840208866, 3.325205792144975 ], [ 5.002020359782719, 1.0812484020666961, 2.442901178428553 ], [...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.115302
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.4914575610934797e-13, 9.965380300472337e-13, 2.2401193313509316e-12, 3.8558908670160985e-12, 6.2402973413644425e-12, 8.988837452150733e-12, 1.2198612779623641e-11, 1.5908226125294078e-11, 2.027572901242003e-11, 2.4948394045098965e-11, 2.997219486489122e-11, 3.582811824998089e-11, 4.16...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0b029fdc0097470b08e5b463f60a6a99
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring2][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_28][Branch]
2.816667
null
null
0.78515
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7400004963685518, 0.7716526001946651, 3.5849014146223284 ], [ -1.6979691335534197, 0.13816434214567097, 2.5464397286058915 ], [ -6.79091651881507, -1.074667620360135, 7.1816514240250315 ], [ -6.790433976013607, -0.3495145030446716, 8.395486580820007 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.215368
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3949810002879953e-13, 5.590508524860871e-13, 1.2572729315984965e-12, 2.2340640622176e-12, 3.493811360014143e-12, 4.9842582318382345e-12, 6.855023926971571e-12, 8.943846531439537e-12, 1.1328923910092215e-11, 1.3930677791873514e-11, 1.689887986489058e-11, 2.0032637007560972e-11, 2.35462...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b09a89325d5cc0a555c290abf4a0691
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:2frag_56][Branch]
4.028296
null
null
0.303546
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.11216245, 0.07248051, 3.67642046 ], [ -1.06114384, 0.80314787, 3.05469957 ], [ 0.91799199, -0.71879472, 3.10481546 ], [ 1.83156697, -1.4225615, 3.81810169 ], [ 1.87237523, -1.45518555, 5.20718426 ], [ 1.9269055, -1.49824067...
null
null
null
null
null
null
null
null
null
null
null
null
8.899859
2.776448
23.145346
32.249738
optomechanics
0b0cde14724aace938358537172b4c08
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(F)=C1OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])S[Au]
[:1frag_41][C][:0frag_65][=Branch][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_10]frag_11][=Branch][:2frag_37][Ring1][:0frag_16][pop][Ring1][:0frag_20][pop][Branch]
4.25306
null
null
0.429303
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "F", "Cl", "Au", "S", "H", "H", "H", "H", "H" ]
[ [ -0.43077639, -2.04952944, 2.44468318 ], [ -0.64263282, -3.14454123, 3.1963404 ], [ -0.79699433, -3.06074707, 5.79659331 ], [ -0.72364036, -3.09107912, 4.58422512 ], [ -0.75218883, -1.90654788, 7.91665478 ], [ -0.88175902, -3.0...
null
null
null
null
null
null
null
null
null
null
null
null
9.258122
4.239868
18.097374
19.997419
optomechanics
0b0e7f2450392919797378c8898bc335
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C([H])([H])[H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring2][:1frag_41][C][:0frag_65][Ring1][:1frag_65][Ring1][:1frag_41][Ring2][Ring1][Ring1][:2frag_56][=Branch][=Branch][Ring1][Ring1][:0frag_5][pop][#Branch]
3.806609
null
null
0.360088
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.13025729, 0.00577817, 2.3858843 ], [ -1.03618199, 0.08167637, 3.16212189 ], [ -1.07924922, 0.13397919, 4.58248105 ], [ 0.02828856, 0.20166866, 5.35962584 ], [ -0.0440679, 0.27552207, 7.96364053 ], [ -0.01667339, 0.24376688,...
null
null
null
null
null
null
null
null
null
null
null
null
9.243295
3.192995
22.151414
33.008819
phonon
0b174fad5aa28bc1f65195989725fcb2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][C][:7frag_64][O][:1frag_0][=N][C][:1frag_1][N]
2.816667
null
null
0.798062
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7355541793701748, 0.762107800645404, 3.5887633405477097 ], [ -1.6928886563734327, 0.12860535340346518, 2.550337696326355 ], [ -6.790560817659015, -1.0827109801619048, 7.180600761678314 ], [ -6.791301465135846, -0.35720652911347306, 8.394229907810063 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.211883
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3862268808968042e-13, 5.832713327082184e-13, 1.3066877224340856e-12, 2.4067835398267068e-12, 3.607843190867044e-12, 5.2161534640216e-12, 7.085384362559566e-12, 9.250262014703914e-12, 1.1752658742036903e-11, 1.4478600610101644e-11, 1.7551342323951502e-11, 2.0827600061279483e-11, 2.4543...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b1b58ead608261afcfb2974bbdf9220
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C(Cl)C([H])=N1
[:1frag_41][N][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:3frag_37][Branch][:0frag_20][pop][Branch]
4.190833
null
null
0.234789
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.64908525, -2.28938241, 2.33030163 ], [ -0.42646239, -1.44176703, 3.35848649 ], [ -0.05856556, -0.07334897, 3.30506505 ], [ 0.16353775, 0.75873693, 4.35481482 ], [ 0.07222717, 0.42323486, 5.73154751 ], [ 0.31685613, 1.316123...
null
null
null
null
null
null
null
null
null
null
null
null
8.408147
3.08349
15.767279
34.477435
optomechanics
0b1c3550dd0882ccf2df834749c2dfde
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C2C(=NC(C3=C4N=C5C(=O)N([H])C(=O)N=C5N([H])C4=C([H])C([H])=C3[H])=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][N][:0frag_41][C][:1frag_65][C][:1frag_41]frag_37][Branch][C][:1frag_65][Ring1][:5frag_57][Ring1][:4frag_56][=Branch]
3.889029
null
null
0.08399
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.43530409, -0.259218, 3.17919969 ], [ -0.78516795, -0.6483503, 4.41819579 ], [ -2.19419012, -1.93876834, 5.96276649 ], [ -1.8386104, -1.56224605, 4.71190008 ], [ -1.57887225, -1.4740563, 7.1212207 ], [ -1.0527086, -1.0784362...
null
null
null
null
null
null
null
null
null
null
null
null
8.169541
0.76499
20.665608
133.622835
optomechanics
0b25706fc8047a23534af71fa633b53b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][Branch][:1frag_65][Ring1][:2frag_56][Ring2][C]
3.873205
null
null
0.312419
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.391457, 0.69351205, 2.82137818 ], [ 2.2037265, 1.09496577, 3.81709175 ], [ 3.46792077, 1.721299, 3.62510907 ], [ 4.28273699, 2.12095714, 4.63137815 ], [ 3.98285986, 1.96871595, 5.9803474 ], [ 3.73886896, 1.84371861, 7.16...
null
null
null
null
null
null
null
null
null
null
null
null
8.779796
2.714761
21.06112
37.008024
phonon
0b2b2d6a7a1b605701e7021bbde360ec
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_55][Ring1][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][C]
2.816667
null
null
0.806735
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7456648641018844, 0.751041401252904, 3.5858792058064273 ], [ -1.6991113317255768, 0.11960460703167634, 2.5463714420500003 ], [ -6.818817866621999, -1.0880137141070243, 7.155654319208028 ], [ -6.823167357310117, -0.3635957403975652, 8.36992292221825 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.209605
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4196392813473763e-13, 5.688571358755667e-13, 1.2778970590043848e-12, 2.2758418413704185e-12, 3.566253629211369e-12, 5.132092233822716e-12, 6.988685671838191e-12, 9.114279643507306e-12, 1.1522618796611095e-11, 1.4197876381516483e-11, 1.727082192537477e-11, 2.0466652678186037e-11, 2.410...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b30761b3efe279721c2d0449d2451fe
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Branch][=Branch][:1frag_41][Ring1][:1frag_65][C][Ring1][:1frag_65][C][:1frag_41][=Branch][:3frag_37][C][:0frag_20][pop][Ring1]
4.202594
null
null
0.28987
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.26378502, -1.09471085, 3.01753758 ], [ -0.40093641, -1.86550995, 4.11046484 ], [ -0.34235649, -1.34764981, 5.4343453 ], [ -0.47212416, -2.11565263, 6.54203065 ], [ -0.40796127, -1.60568416, 7.8300114 ], [ -0.3491488, -1.161...
null
null
null
null
null
null
null
null
null
null
null
null
8.702769
2.933475
18.378662
37.484341
optomechanics
0b3f4effaa29df04d523d9799c77b5c2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][Ring2][C]frag_41][Ring2][Ring1][Ring2][Ring2][Branch][Ring2][Branch][:1frag_65][Ring1][:2frag_56][#Branch][Ring1][N][Ring1][#Branch]
3.726742
null
null
0.230042
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.19814781, 0.51071098, 3.17404994 ], [ 0.29508347, 1.02628113, 4.41411401 ], [ 0.46597382, 2.41072853, 4.700004 ], [ 0.54936521, 2.92731027, 5.94979274 ], [ 0.4805555, 2.16726437, 7.10907295 ], [ 0.41925896, 1.51592706, 8...
null
null
null
null
null
null
null
null
null
null
null
null
8.283251
1.906702
19.573379
56.537274
optomechanics
0b42b38a19b5863f18c2412fd6163c84
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C(OP=O)=NC(N2C(=O)N([H])C(=O)C([H])=C2[H])=N1
[:0frag_41][Ring1][:0frag_41]frag_44][Ring2][:0frag_65][Ring1][:1frag_41]frag_36][Ring2][:0frag_65][Ring1][:3frag_37][Ring2][:0frag_19][pop][Branch][:2frag_48][C]
4.451287
null
null
0.039428
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "O", "P", "O", "O", "C", "C", "C", "N", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.09228826, -0.12442332, 3.31866517 ], [ 0.26434707, -1.38106021, 2.87475587 ], [ 0.19675968, -0.49552229, 5.77329951 ], [ 0.06094681, 0.2960088, 4.68233307 ], [ 0.11290516, 0.43254008, 8.20572445 ], [ 0.15129444, 0.00584925, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.599247
1.54278
20.02957
98.643123
optomechanics
0b48153b1cfd474d8281a146092513e2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:0frag_65][Branch][:1frag_41][C][:1frag_65][C][:1frag_65][N][:4frag_56][=Branch]
4.37489
null
null
0.221888
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.94042718, 1.70702168, 1.92169734 ], [ 2.59510006, 2.26614, 2.95633196 ], [ 2.26846513, 2.06330396, 4.32665693 ], [ 2.94802275, 2.63447384, 5.34780458 ], [ 2.62848756, 2.42697063, 6.68382165 ], [ 2.36030255, 2.24924393, 7...
null
null
null
null
null
null
null
null
null
null
null
null
10.138364
2.287355
24.455894
131.628311
optomechanics
0b4c88f2de77f8a5da64fbfe192f8681
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:5frag_57][Ring2]
4.083393
null
null
0.232511
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.02279548, 1.00032612, 3.22171551 ], [ -2.32822364, 0.71686007, 2.10798873 ], [ -5.10085514, 1.73461366, 4.30646705 ], [ -4.37763929, 1.44259285, 3.19920089 ], [ -4.61032793, 1.63783939, 5.60511653 ], [ -4.19383186, 1.557180...
null
null
null
null
null
null
null
null
null
null
null
null
8.734232
2.259148
21.010675
53.354494
optomechanics
0b4c9c4948b6e9359f54e49a1865e825
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C([H])C1=NC(=O)N([H])C(C#N)=C1[H]
[:1frag_41][=Branch][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][C][:1frag_41][Branch][:0frag_53][Ring2][:0frag_46][pop][Ring2]
4.363004
null
null
0.28795
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.55952299, -0.22578483, 1.90101288 ], [ 1.65887513, -0.03292332, 2.88073614 ], [ 1.98827212, 0.00601702, 4.26174668 ], [ 1.07793712, 0.18382404, 5.25144077 ], [ 0.50030421, 0.33730816, 7.62316702 ], [ 1.41381172, 0.19943604, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.072896
4.016195
18.15031
20.563117
optomechanics
0b6228c99be17402c6a3862eed94c59a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring2][C][:0frag_41][Ring1][C]
4.209532
null
null
0.280053
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.81784167, -0.13983936, 2.65288283 ], [ 2.8467001, -0.17234135, 3.51727511 ], [ 2.66401528, -0.15988476, 4.89709354 ], [ 2.51219608, -0.14597346, 6.10229112 ], [ 2.34167446, -0.12293286, 7.48045649 ], [ 3.3768319, -0.11372216...
null
null
null
null
null
null
null
null
null
null
null
null
9.693186
2.840922
22.499792
64.669003
phonon
0b633d8427643a66d03ca8fa654a6398
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_28][Branch][:7frag_64][O][:1frag_0][Ring2][Ring2][#Branch][:1frag_1]frag_15][Branch]
2.816667
null
null
0.760607
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7390038841270854, 0.7619888903213975, 3.5870263472109305 ], [ -1.6960677104812574, 0.12933038556029786, 2.548106509314903 ], [ -6.794589827044679, -1.085921927252985, 7.176452047406633 ], [ -6.794771436663524, -0.3624083836595302, 8.39127234983335 ]...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.222317
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3222454001930034e-13, 5.341075888856683e-13, 1.2007574838948654e-12, 2.1387113000731484e-12, 4.059838402958871e-12, 4.992643017759368e-12, 6.675663494215556e-12, 8.705299502087538e-12, 1.0985077431024948e-11, 1.356201088931197e-11, 1.6413053208208517e-11, 1.953101916307709e-11, 2.2939...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b6560d91a8ef319a2cf95fbd21bac2a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_65][C][:1frag_41][N][:1frag_65][Ring1][:1frag_41][C][:2frag_53][C]
4.396228
null
null
0.407235
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.71933096, 0.29680896, 2.70422515 ], [ -2.71899495, 0.34330088, 3.60151193 ], [ -2.49021357, 0.3543358, 4.974534 ], [ -2.30711066, 0.35586059, 6.17538143 ], [ -2.10561115, 0.34144202, 7.54944631 ], [ -0.87701875, 0.36167073,...
null
null
null
null
null
null
null
null
null
null
null
null
9.169796
4.230047
17.27116
20.495462
optomechanics
0b6fe30631393e23d761cb322399ff85
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2C(=N1)C([H])=C(N1C(=O)N=C3C(=NC4=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C4N3[H])C1=O)C([H])=C2[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Branch][:2frag_57][Ring2]
3.980585
null
null
0.229481
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", ...
[ [ -1.46270789, -2.07533238, 1.97987347 ], [ -2.05209966, -3.16357276, 2.50485612 ], [ -2.286019, -3.30420507, 3.86965382 ], [ -2.48991302, -3.44133782, 5.05977014 ], [ -2.71244104, -3.62497977, 6.41903059 ], [ -2.43636601, -2.69...
null
null
null
null
null
null
null
null
null
null
null
null
10.108461
2.806931
27.460202
64.387447
phonon
0b75b9f42dbb75bf49a7d689aca439bb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][#Branch][:7frag_64][O][:1frag_0][Ring2][C][:1frag_1]frag_28][Ring2][Ring1]
2.816667
null
null
0.811784
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7431273417888342, 0.7660649619980145, 3.5841975355513727 ], [ -1.6994323305021584, 0.13269711391481348, 2.5457350690004747 ], [ -6.801682897801615, -1.0790079522120637, 7.171342476025615 ], [ -6.802809238692203, -0.3544564710723985, 8.385541316148695 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.208302
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3828567739689046e-13, 5.569538970642829e-13, 1.252507104108902e-12, 2.227819708225387e-12, 3.472186297162616e-12, 5.021017022294183e-12, 6.836746013066941e-12, 8.934087844525429e-12, 1.1339409446142756e-11, 1.3908372717419404e-11, 1.6964757723614277e-11, 2.0161695230003218e-11, 2.3704...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0b7a362ddb65002e59150afd302f8325
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Ring2][:7frag_64][O][:1frag_0][Ring2][C][:1frag_1]frag_15][Ring1]
2.816667
null
null
0.820053
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7485555227481375, 0.7753913380792646, 3.5796395516405304 ], [ -1.7055769433306172, 0.14198035754637367, 2.541179981232483 ], [ -6.806256068376542, -1.0701957838115517, 7.1670157529040415 ], [ -6.807134115504585, -0.34602213568215195, 8.381438760092516...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.206201
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.3820121804765384e-13, 5.555683951080637e-13, 1.2438311014842385e-12, 2.222288976103104e-12, 3.4675788716104217e-12, 4.956902076302949e-12, 6.740070307431623e-12, 8.815957512620098e-12, 1.1181104653257279e-11, 1.3787343662585716e-11, 1.6727019075402083e-11, 1.990168446708296e-11, 2.334...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b7c9a7336678f1a15cf6559a8247720
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C#CC([H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_65][Ring1][Ring1][:1frag_41][C][Ring1][:1frag_65][N][Branch][:0frag_41][C][:1frag_65][Ring1][Ring2][:0frag_41][C][:2frag_56][Ring2]
4.161216
null
null
0.224423
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.84790589, -1.4652835, 2.83907178 ], [ 1.24514956, -2.28332359, 1.85132054 ], [ 1.18141728, -1.97689617, 5.37241722 ], [ 1.03232169, -1.75039576, 4.18816958 ], [ 1.35568959, -2.24115726, 6.7243236 ], [ 0.96354796, -1.38751369...
null
null
null
null
null
null
null
null
null
null
null
null
9.092061
2.147255
19.008776
98.478311
optomechanics
0b7ecc6a50844f678acb355d6e5d8b61
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]OC(C1=C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C2C(=C1[H])N=C1C(=O)N([H])C(=O)N=C1N2C#N)(C([H])([H])[H])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch][:2frag_43][Branch]
4.371338
null
null
0.303321
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "C", "C", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.35250295, 2.17479186, 2.35127915 ], [ 0.44576545, 2.79506981, 3.54136222 ], [ 0.76350005, 4.17568086, 3.66948365 ], [ 0.87741565, 4.8253174, 4.85543593 ], [ 0.5363877, 3.69866315, 7.17982184 ], [ 0.6938105, 4.22036807, 6...
null
null
null
null
null
null
null
null
null
null
null
null
9.798018
3.256403
21.139585
55.767293
optomechanics
0b8919961938cbd110f3661c9525ab94
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring2][Ring1][:1frag_41][C][:1frag_65][N][:1frag_41][Ring1][C][Ring2][C][:1frag_41][Ring1][C][C][:2frag_56][Ring2][Ring2][Branch][N][C][C]
3.776531
null
null
0.374073
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.80131839, -1.8562787, 1.88073638 ], [ 1.15126387, -1.22396064, 2.87283068 ], [ 1.37846458, -1.47869112, 4.25251859 ], [ 0.72181472, -0.83568446, 5.24871387 ], [ 0.9528823, -1.08554963, 6.59406862 ], [ 1.15293245, -1.29691649...
null
null
null
null
null
null
null
null
null
null
null
null
10.615589
4.280394
21.321009
45.734446
phonon
0b9168b256e2879e193b51430867b9d0
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring1][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][=N][C]
2.816667
null
null
0.773478
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7478030317738396, 0.7770743794538004, 3.5795475115347215 ], [ -1.7051822667635352, 0.1434952380560624, 2.5411731380254285 ], [ -6.7974292686619355, -1.069576218212497, 7.1783755137691765 ], [ -6.79570215380826, -0.3453684367737481, 8.392777971149858 ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.218618
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.1786498697614195e-13, 4.71083783960824e-13, 1.0594122150722751e-12, 1.879985316727284e-12, 2.9376175970929896e-12, 4.225424263953892e-12, 5.7459969941831e-12, 7.493501479050035e-12, 9.537985852514641e-12, 1.1746027761549982e-11, 1.421204213342131e-11, 1.6884710643538803e-11, 1.9892948...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0b9e799897631e3d2fc5107c76e41d58
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(N2C(=O)N=C([H])C([H])=C2C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CS[Au])=C([H])C([H])=N1
[:1frag_65][Ring1][:0frag_41][Branch][:1frag_41][C][:1frag_65][=N][:0frag_41][C][:1frag_65][N][:1frag_41][N][:2frag_53][C][:3frag_37][C]
4.328176
null
null
0.186887
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.16092544, 0.07445616, 2.20773453 ], [ 2.22122958, 0.11143572, 3.41964525 ], [ 1.11406809, 0.17138078, 5.58241497 ], [ 2.22788476, 0.15372598, 4.8107071 ], [ -0.20823994, 0.1480749, 5.05882613 ], [ -1.33256146, 0.16519362, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.471172
2.574693
19.78167
36.194943
optomechanics
0ba6ede43a4247cbcebec865e066c9cf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C#CC1=NC(F)=C2C(=N1)C(OC(=O)C#CC1=C3C([H])=C([H])C([H])=C([H])C3=C(C#CS[Au])C3=C([H])C([H])=C([H])C([H])=C13)=C([H])C([H])=C2C#N
[:0frag_65][C][:8frag_64][#Branch][:0frag_65][Ring1][:1frag_10][C][:1frag_57][Branch][:0frag_46][pop][Ring1][:0frag_16][pop][C][:0frag_65][N]
3.684481
null
null
0.290781
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "C", "F", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.78177789, 0.36084188, 3.62476355 ], [ -1.55236735, 0.82317923, 2.5266899 ], [ -0.10450364, -3.40787204, 4.45081148 ], [ -0.32198294, -4.01570698, 5.7006232 ], [ -1.07629716, -3.39111195, 6.65008387 ], [ -1.65410175, -2.1241...
null
null
null
null
null
null
null
null
null
null
null
null
9.095501
2.377986
17.030411
100.398948
optomechanics
0bbdffe074779ffa2804473adda09af7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C(C2=C3N=C([H])N([H])C3=NC([H])=N2)C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=N1
[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_37][Ring1][:3frag_22][Ring2]
4.473172
null
null
0.122626
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.41945743, 2.93796286, 3.13479556 ], [ 0.93691304, 1.91898516, 2.4054031 ], [ 1.7710845, 2.77770874, 5.71360088 ], [ 1.60476523, 2.84706781, 4.51281258 ], [ 1.96237145, 2.70251323, 7.0885324 ], [ 1.67717092, 1.59590896, 7...
null
null
null
null
null
null
null
null
null
null
null
null
7.96885
1.365455
19.850426
67.883479
optomechanics
0bbefbda29010bc117318e52780d82e6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(C#CC2=C3N=C4C(=O)N([H])C(=O)N=C4N([H])C3=C([H])C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C2[H])=C1[H]
[:1frag_41][Ring1][:0frag_41][C][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring2][:1frag_65][Ring1][:2frag_6][Branch]
4.013703
null
null
0.179637
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "N", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.92360704, 0.24168527, 2.57172453 ], [ 2.45717246, 0.30532765, 3.80798759 ], [ 2.26730169, 0.26661384, 6.25169379 ], [ 1.71584688, 0.19915751, 5.0152108 ], [ 2.06303062, 0.22889584, 8.68838445 ], [ 1.5150576, 0.15967583, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.00348
2.221637
22.541034
145.868629
optomechanics
0bc41923d3774f5bd92573e4c92bf813
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC1=C(C#N)C(I)=C2N=C3C(=O)N(N4C([H])([H])C([H])([H])OC([H])([H])C4([H])[H])C(=O)N=C3N([H])C2=C1Cl)=C(C([H])=C([H])S[Au])C([H])([H])[H]
[:0frag_41][C][:1frag_50][Ring1][:0frag_65][=Branch][:2frag_56][#Branch][:0frag_20][pop][Ring1][:0frag_46][pop][=Branch][:0frag_34][pop][#Branch][:2frag_25][pop][Branch]
4.256383
null
null
0.128585
[ "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Cl", "N", "C", "I", "O", "C", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.25589302, -0.53194909, 4.34114577 ], [ 0.75352273, -0.3195927, 3.10825967 ], [ 2.81836827, -1.18815386, 6.06885716 ], [ 2.52260379, -1.06184654, 4.73834968 ], [ 3.52604391, -1.47865349, 3.71960493 ], [ 1.20833039, -0.5181330...
null
null
null
null
null
null
null
null
null
null
null
null
8.303525
1.325764
18.293547
111.180293
optomechanics
0bc4b4e5f90f8a51ab041b7a7cfa33be
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring2][:1frag_41][Ring2][:1frag_41][Ring1][:1frag_65][C][C][Ring1][Ring2][:1frag_41][C][C][Ring1][Ring1][:2frag_56][Branch][#Branch][=Branch][Ring2]
3.764005
null
null
0.227743
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.83079682, 2.59221778, 3.24979733 ], [ -1.37546839, 1.96749529, 2.14555645 ], [ -1.59823463, 2.13513334, 4.57690206 ], [ -2.02048473, 2.71970085, 5.72707541 ], [ -2.78575403, 3.91178584, 5.83348984 ], [ -3.16424931, 4.462629...
null
null
null
null
null
null
null
null
null
null
null
null
9.055453
2.595532
20.175418
57.034417
optomechanics
0bd977b424d70a788c2f4f1fee83c132
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch]
3.882566
null
null
0.364326
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.8928507, -1.85384123, 2.47575931 ], [ 1.37248773, -2.84838676, 3.24270537 ], [ 1.34569113, -2.79894997, 4.63323595 ], [ 1.32612681, -2.76304942, 5.8474775 ], [ 1.30564154, -2.72376964, 7.23531972 ], [ 1.79010657, -3.72306553...
null
null
null
null
null
null
null
null
null
null
null
null
9.598724
3.175504
21.615665
48.078878
optomechanics
0bdc7adfcf9c98dc200a4c9b46b1e5ff
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC#CC1=C2N=C3C(=O)N(C([H])([H])[H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_65][Branch][:1frag_41][Branch][:1frag_41][N][:1frag_65][=N][:1frag_65][C][:4frag_56][Ring1][:0frag_5][pop][Branch]
4.103996
null
null
0.183167
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.37072438, 1.57475282, 4.01748761 ], [ -0.80396702, 0.96300603, 2.9640777 ], [ -1.05331874, 1.24602757, 5.33303185 ], [ -0.7860357, 0.96771545, 6.48495837 ], [ -0.47297215, 0.63743512, 7.79902677 ], [ -1.03179492, 1.2199897,...
null
null
null
null
null
null
null
null
null
null
null
null
8.650448
1.718675
20.844589
81.340514
phonon
0bdf6b72692038f46eeccc899486ec2e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=C][:0frag_64][=N][:6frag_12][N][:0frag_38]frag_38][pop][N][:0frag_65][Ring1]
3.178653
null
null
1.363837
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.5920003094953805, 1.1910283943059827, 2.8855239851523846 ], [ 1.4516981437603103, 1.0212629408922693, 2.4978614107025066 ], [ 3.9218149280793537, 1.3843232067944684, 3.3263745736349852 ], [ 5.0015435539311515, 1.0800687107704068, 2.4441635386430653 ]...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.114564
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.5092441687836475e-13, 1.004753246748591e-12, 2.2628823728026992e-12, 4.018748007983408e-12, 6.351854372338428e-12, 9.115872119658253e-12, 1.2295227336256431e-11, 1.5995997929008077e-11, 2.023291256758597e-11, 2.499790825727377e-11, 3.0000488204784403e-11, 3.5782845436704847e-11, 4.181...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0bec728653846bfe1ee1951f89744ef1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]N=C(C1=C(C#CC([H])=C([H])C([H])=C([H])C([H])=C(S[Au])C([H])([H])[H])C(F)=C2C(=C1[H])N=C1C(=O)N([H])C(=O)N=C1N2C([H])=C([H])[H])N([H])[H]
[:1frag_50][Ring1][:0frag_41][Ring1][:0frag_41][C][:1frag_65][C][:2frag_56][=Branch][:1frag_41][Ring1][pop][C][Ring2][:0frag_16][pop][Ring1][:1frag_27][Ring2]
4.257864
null
null
0.058477
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "F", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.32341751, 1.93857893, 3.85473507 ], [ -0.74070403, 1.12152172, 2.94856094 ], [ 0.59347086, 0.49694258, 3.18638082 ], [ -3.26097068, 3.31743241, 4.58057981 ], [ -2.56006563, 2.61457348, 3.65635524 ], [ -2.46051049, 2.4230407...
null
null
null
null
null
null
null
null
null
null
null
null
8.687131
2.136618
18.087108
76.974011
optomechanics
0bec984d1aed88f0d54ec7b9233624e3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Branch]
3.994154
null
null
0.332978
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.438898, 2.44206024, 2.05654073 ], [ 0.57717318, 3.20060304, 3.1576207 ], [ 0.82770779, 4.60115755, 3.107013 ], [ 0.96995443, 5.38916777, 4.20119345 ], [ 0.81866387, 4.52566769, 6.6551844 ], [ 0.88855015, 4.9235402, 5.508...
null
null
null
null
null
null
null
null
null
null
null
null
9.879154
3.13988
22.256719
59.837246
optomechanics
0beccf82b945cc5c99f4210d9952e63d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC1=C(C#N)C([H])=C2N=C3C(=O)N(C#N)C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:2frag_56][Branch][:0frag_46][pop][=Branch][:0frag_46][pop][Ring1]
4.119024
null
null
0.48915
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.45037704, 0.33428172, 2.85599757 ], [ 2.28436531, 0.68559972, 3.85652391 ], [ 1.99639024, 0.43804916, 5.2217566 ], [ 2.78853922, 0.84363074, 6.24928303 ], [ 3.16753855, 1.15893319, 8.64460934 ], [ 2.44928515, 0.6486303, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.615812
4.810487
21.261858
28.894148
optomechanics
0beeceb7bf10f27f39bb3a19bcee4171
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C(F)C([H])=N1
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Branch][:0frag_16][pop][Ring2]
4.246228
null
null
0.213131
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "F", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.82138323, 1.2821405, 2.32852986 ], [ -2.3416127, 1.65201731, 3.51247242 ], [ -3.49870581, 2.47470694, 3.61436855 ], [ -4.09361827, 2.89784035, 4.7591146 ], [ -3.67627794, 2.60171958, 6.08388385 ], [ -4.32658602, 3.06371626,...
null
null
null
null
null
null
null
null
null
null
null
null
8.464311
2.85322
15.876212
43.728045
phonon
0bef83cdeb39763fc3cc79f500edba46
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][C]
3.178653
null
null
1.340723
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.593035304163614, 1.2001552251864622, 2.8810651068173896 ], [ 1.4525796195455885, 1.0304095856120987, 2.4938102221711063 ], [ 3.922610468935373, 1.393252507351321, 3.3227435314034848 ], [ 5.003038801503502, 1.0893852901009644, 2.4412783193652485 ], ...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.116539
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 2.573982422603843e-13, 1.0319996810240206e-12, 2.3183139435944966e-12, 4.127289222194408e-12, 6.4703689454936875e-12, 9.28291297996875e-12, 1.2641430437165813e-11, 1.6531205224157297e-11, 2.084242500810518e-11, 2.576358223982389e-11, 3.098327497341735e-11, 3.6942265219108705e-11, 4.3137...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c0808acee8d7e57c98ded2d64ec9f08
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC2=C(N=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])N([H])C2=O)N1[H]
[:1frag_41][C][:1frag_41][Ring2][:1frag_65][C][:1frag_41][Ring2][C][Ring2][C][C][C][C][:2frag_35][Branch][C]
4.272647
null
null
0.337246
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.78788046, -0.03449762, 3.12237217 ], [ -1.39843668, 0.14947102, 4.30610705 ], [ -0.78090191, -0.15773208, 5.55066097 ], [ -1.3751338, 0.04676256, 6.74967513 ], [ -0.75472929, -0.23497045, 7.96087278 ], [ -0.21429966, -0.468...
null
null
null
null
null
null
null
null
null
null
null
null
9.072872
3.49692
18.109174
32.575531
phonon
0c0ab3295416fd4cdc55642b685c24cf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][C][:0frag_65][Branch][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1][=C]
2.816667
null
null
0.765389
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7234457262661063, 0.7443847548035388, 3.598100055575377 ], [ -1.679557746986512, 0.11067401055269718, 2.559858020822088 ], [ -6.783530140120418, -1.0965380182286115, 7.185088428539113 ], [ -6.785647966995674, -0.370040941222676, 8.398123310638786 ],...
Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); Blaschke & Pauly, ACS Nano 19(36) (2025).
0.220928
[ 0, 0.004400880075991154, 0.008801760151982307, 0.013202640227973461, 0.017603520303964615, 0.022004397585988045, 0.026405280455946922, 0.030806157737970352, 0.03520704060792923, 0.03960791602730751, 0.04400879517197609, 0.048409681767225266, 0.052810560911893845, 0.057211436331272125, 0....
[ 0, 1.4178373373367054e-13, 5.64603106021494e-13, 1.272900404872268e-12, 2.259930090287021e-12, 3.4877710528707917e-12, 4.9781160096906696e-12, 6.989811073693231e-12, 9.106019757676442e-12, 1.1545453829087116e-11, 1.4234711499805375e-11, 1.721330543380528e-11, 2.0490434002318203e-11, 2.3979...
null
null
null
null
null
null
null
null
null
null
null
null