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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2 values
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1 value
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1 value
calculation_settings__transport_method
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1 value
calculation_settings__temperature
float64
289
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3 values
molecular_junction__smiles
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49
226
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47
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float64
2.82
4.5
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float64
molecular_junction__oracle_call
int64
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0
2.46
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17
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phonon_transport__electrode_model
stringclasses
1 value
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float64
0.1
10.5
⌀
phonon_transport__energy
listlengths
5k
5k
⌀
phonon_transport__transmission
listlengths
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⌀
electronic_transport__electrode_geometry
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1 value
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1 value
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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
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electronic_transport__transmission
listlengths
1k
1k
⌀
upconversion__log_p_upconversion
float64
7.88
12.6
⌀
upconversion__log_p_upconversion_scaled
float64
0.35
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⌀
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9.46
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⌀
upconversion__surface_area
float64
11.3
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⌀
phonon
073fd32df1bea32622369fdf115e8dbd
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][:1frag_1]frag_28][Ring2]frag_47][=Branch]
2.816667
null
null
0.800421
[ "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" ]
[ [ -1.733760069554202, 0.756887014758188, 3.5903606796292227 ], [ -1.6899814956657726, 0.12265131903181696, 2.552428784018443 ], [ -6.792321008278147, -1.0851186656771268, 7.179181131458026 ], [ -6.793389209953852, -0.3595642232589269, 8.392783522973462 ]...
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).
0.211259
[ 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, 1.1756279272561593e-13, 4.695134255341959e-13, 1.05609650798838e-12, 1.8734575522871832e-12, 2.9343595695646707e-12, 4.2282228066015115e-12, 5.740579886448494e-12, 7.523464490288845e-12, 9.518446794642976e-12, 1.1762970805739847e-11, 1.41569932859964e-11, 1.686210546192335e-11, 1.987735...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
073fefb9b91bb275a5c7b73e8d7087e0
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=C1C#N
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][#Branch][:0frag_46][pop][=Branch]
4.256433
null
null
0.435802
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.1905058, -1.16766203, 2.87459795 ], [ -1.86689688, -1.78522131, 1.88955788 ], [ -2.25596796, -2.20221774, 4.86633461 ], [ -1.37138574, -1.36066921, 4.27542403 ], [ -2.36213373, -2.32075615, 6.24411081 ], [ -2.46421571, -2.4...
null
null
null
null
null
null
null
null
null
null
null
null
10.8606
4.49337
23.885892
37.477935
phonon
0740e39add11aba9944a0d2d65ba93be
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][:1frag_1][=N][Ring1]
2.816667
null
null
0.810544
[ "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" ]
[ [ -1.7508787464591942, 0.778663984233652, 3.577082307183389 ], [ -1.7075824726991373, 0.1442554478000749, 2.5392377305645955 ], [ -6.798034888464212, -1.0646999812916165, 7.181622513423365 ], [ -6.794910187817283, -0.33992553931884917, 8.395684690502309 ...
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).
0.208621
[ 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, 1.2084830477900738e-13, 4.810253215713212e-13, 1.0832931773840926e-12, 1.9267066241057673e-12, 3.017075955388804e-12, 4.3327169109430574e-12, 5.89193884653616e-12, 7.698126858191046e-12, 9.724505055375143e-12, 1.1979529347672102e-11, 1.4562837047371602e-11, 1.732235188622866e-11, 2.0364...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0744c1be8ba3da004cd3407d66612ce6
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][=C][:7frag_64][O][:1frag_0][=N][C][=Branch][:1frag_1]frag_55][Ring2]
2.816667
null
null
0.762624
[ "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" ]
[ [ -1.728152372986237, 0.7468111073115419, 3.595225923502232 ], [ -1.6838130068384043, 0.11334448665311204, 2.556841311730322 ], [ -6.784039296613286, -1.099459661038031, 7.185615137035453 ], [ -6.7855044817549715, -0.3737154344218713, 8.399100523345227 ]...
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).
0.221729
[ 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, 1.3616984330475784e-13, 5.43802633132251e-13, 1.2222932084873794e-12, 2.176315117702332e-12, 3.3973698420480813e-12, 4.890897149084639e-12, 6.658190492003779e-12, 8.690139753630977e-12, 1.0979584429138267e-11, 1.3647152852236388e-11, 1.653118267275211e-11, 1.9664631034643776e-11, 2.3082...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
07477b631250966322ade573ea06162f
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)C1=C([H])C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=NC(C2=C([H])C([H])=C([H])C3=C2OC([H])([H])C([H])([H])C3([H])[H])=N1
[:0frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_37][Ring2][:0frag_2][pop][Ring1][:3frag_59][Ring1]
3.993236
null
null
0.11658
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "O", "C", "O", "C", "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", ...
[ [ 0.79431043, -1.2164872, 4.28165872 ], [ 0.30462382, -0.82468854, 3.09428966 ], [ -0.4791706, -0.84005688, 6.52597665 ], [ 0.1071794, -1.01535696, 5.47723546 ], [ -0.67554393, -0.94383085, 8.94533918 ], [ -1.15819345, -0.621321...
null
null
null
null
null
null
null
null
null
null
null
null
7.988721
1.43198
21.91069
53.35374
optomechanics
07499be88f66da9be65a49247f20b48e
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#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Ring1]
4.380618
null
null
0.177782
[ "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", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.93408456, -1.48979242, 2.05111724 ], [ -1.15125631, -0.89102464, 2.96415055 ], [ -1.32189783, -1.02513562, 4.36955584 ], [ -0.52860536, -0.41810352, 5.28785558 ], [ 1.48046232, 1.12495453, 4.67773969 ], [ 0.54284574, 0.4048...
null
null
null
null
null
null
null
null
null
null
null
null
8.675468
1.836416
20.811368
75.094694
optomechanics
0752d291b07057677f08885812cc0a7e
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])S[Au])=C1[H]
[Branch][:1frag_41][Branch][Branch][:1frag_65][Branch][:1frag_41][C][Branch][Ring2][:1frag_65][=Branch][:1frag_41][=Branch][:3frag_37][C][:0frag_20][pop][Ring2]
4.245318
null
null
0.280724
[ "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" ]
[ [ -0.03688853, -1.77868393, 2.68172379 ], [ -0.08165364, -2.7909143, 3.56430187 ], [ -0.06947498, -2.58147195, 4.94090199 ], [ -0.06082824, -2.41271413, 6.14359683 ], [ -0.05358516, -2.22450168, 7.52029148 ], [ 0.00971387, -1.00...
null
null
null
null
null
null
null
null
null
null
null
null
8.728479
2.765018
17.201173
50.747659
optomechanics
075abca3b8b16bb6b08e60528d24e097
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][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_10][Ring1][:3frag_37][Ring1][:0frag_38][pop][Ring1][:2frag_22][Ring1]
4.360565
null
null
0.153024
[ "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" ]
[ [ 1.27994535, -2.1869007, 1.73435508 ], [ 1.26923689, -2.53136492, 2.89844338 ], [ 1.1708708, -2.82560796, 4.25361265 ], [ 0.41239057, -2.09977841, 5.11186537 ], [ -0.32865663, -0.9968962, 4.70598497 ], [ -0.96617438, -0.0356934...
null
null
null
null
null
null
null
null
null
null
null
null
8.234491
1.636568
16.583143
96.041889
optomechanics
077e81ffc7ea2b57760b01b489da5f97
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])C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:0frag_41][Branch][:1frag_41][C][:0frag_65][Branch][=Branch][:1frag_41][Ring1][:0frag_65][Branch][:0frag_41]frag_12][Ring1][:1frag_41][Branch][C][Ring1][:4frag_56][Ring2]
4.143767
null
null
0.209903
[ "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", ...
[ [ -0.68787592, 1.65506093, 4.15240723 ], [ -0.39715831, 1.41927396, 2.86247922 ], [ -0.12746737, 2.73876642, 4.88877886 ], [ -0.38006066, 2.9783338, 6.19794397 ], [ -1.96004973, 1.52732571, 7.67788204 ], [ -1.2262611, 2.20150476...
null
null
null
null
null
null
null
null
null
null
null
null
9.304862
2.712531
22.744379
50.39327
optomechanics
07809bdcfc9b42cf75a13b4aa83a479a
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(C2=C(C3=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C3[H])N([H])C(=O)N([H])C2=O)=C1[H]
[:1frag_65][N][:0frag_41][Ring1][:1frag_65][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:2frag_53][Ring2][:1frag_48][Branch][:2frag_53][Ring1]
4.440129
null
null
0.212481
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "O", "C", "C", "C", "N", "C", "O", "N", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.42984817, 0.80646854, 2.6295731 ], [ 1.34163071, 0.60952141, 3.8249133 ], [ 2.01349185, 0.85218156, 6.13083879 ], [ 1.19213056, 0.34431553, 5.18010358 ], [ 1.85644241, 0.5748703, 7.48131249 ], [ 1.72128204, 0.32916005, 8...
null
null
null
null
null
null
null
null
null
null
null
null
9.954233
3.046376
24.562992
56.960943
optomechanics
07990b3036f57416b00ec2becbcc29e0
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)C1=C([H])N=C([H])N=C1OC(=O)C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au]
[:1frag_41]frag_39][Branch][:1frag_65][O][:0frag_41]frag_36][Ring2][:1frag_41][Ring1][:0frag_65]frag_6][Ring2][:1frag_10][N][:1frag_37][Ring1][:1frag_10][Ring1]
4.138643
null
null
0.198279
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.15198612, -1.08901917, 2.80182212 ], [ 1.51700742, -1.21925428, 4.08915966 ], [ 2.23459401, -2.31746029, 4.55416536 ], [ 2.86132984, -3.27050925, 4.97283259 ], [ 3.97314932, -4.53657429, 6.72409884 ], [ 3.57902989, -4.366493...
null
null
null
null
null
null
null
null
null
null
null
null
8.587916
2.557843
14.306914
77.801583
phonon
079c71561c9e042af4f39b13aca089a4
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][#Branch][:1frag_1][Ring1]
2.816667
null
null
0.817878
[ "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" ]
[ [ -1.74763909710067, 0.774190101774645, 3.580171344948354 ], [ -1.704898270418414, 0.14079169783269024, 2.541681431797511 ], [ -6.803862239642751, -1.0729463584736918, 7.1690631559307585 ], [ -6.804267763255474, -0.34915681024939343, 8.383720292299403 ],...
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).
0.20675
[ 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, 1.454492722010453e-13, 5.820778429567464e-13, 1.3094842050975775e-12, 2.320123477020375e-12, 3.620250800528968e-12, 5.21277725845648e-12, 7.107594027222497e-12, 9.258038780046718e-12, 1.1725584912747333e-11, 1.4463116468355075e-11, 1.75079152564539e-11, 2.080378751212475e-11, 2.45068392...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
07a0713546c138de9ed3dd70597b92ce
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([H])C([H])=C2C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring2][Ring2][Ring1][Ring1][Ring1][:1frag_41][Ring2][Ring1][:1frag_65][Ring1][Ring1][Ring2][:1frag_41][Ring1][:1frag_41][Ring2][Ring1][:4frag_57][Ring1]
3.672353
null
null
0.218505
[ "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" ]
[ [ -0.79677646, -2.23763453, 2.17390744 ], [ -1.36676533, -3.2791871, 2.80170375 ], [ -1.32436457, -3.45368996, 4.21476731 ], [ -1.90005274, -4.49760492, 4.85379863 ], [ -1.86095664, -4.66260638, 6.23441118 ], [ -1.83063452, -4.8...
null
null
null
null
null
null
null
null
null
null
null
null
8.012407
2.418627
15.154873
47.310202
optomechanics
07a361dac2027ae473c51a1e2d9e90d8
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])S[Au]
[:1frag_41][C][:0frag_41][C][Ring1][Ring1][:1frag_65][O][:1frag_65][N][C][Ring2][C][:0frag_41][Ring1][C][Ring2][:2frag_56][Branch]
3.854083
null
null
0.198772
[ "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" ]
[ [ -1.33273817, -0.13492446, 2.92933398 ], [ -2.15164088, -0.25735962, 3.99112284 ], [ -4.37201594, -0.62515964, 4.97732869 ], [ -3.55239097, -0.49707852, 3.90534996 ], [ -3.94647555, -0.53679811, 6.29476237 ], [ -3.59180917, -0....
null
null
null
null
null
null
null
null
null
null
null
null
8.170364
1.789894
21.073881
49.0132
optomechanics
07afc8300fb139ab09f394e1af54b844
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([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]
[:1frag_41][C][:1frag_41][Ring1][:1frag_41][C][Ring1][Ring1][:1frag_65][Ring1][C][Ring2][Ring2][Ring2][C][Branch][:2frag_56][#Branch][Ring2][Ring1][#Branch][Ring1]
3.624947
null
null
0.221185
[ "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" ]
[ [ 1.92756965, -0.56285599, 2.51756995 ], [ 2.44531204, -0.74127577, 3.74905803 ], [ 1.84981892, -0.26631623, 4.94881078 ], [ 2.34506783, -0.4937942, 6.18898235 ], [ 1.69956961, -0.04490569, 7.37004957 ], [ 2.11188143, -0.3527711...
null
null
null
null
null
null
null
null
null
null
null
null
8.213037
1.851116
19.330723
57.264019
optomechanics
07b5dc59f32970f291f80f4b295bc542
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(C#N)C2=C1[H]
[:1frag_41][C][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][C][:0frag_46][pop][#Branch]
4.136054
null
null
0.390469
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.11376252, 1.31415699, 2.90909251 ], [ -0.02794415, 0.03448393, 3.31149671 ], [ -0.01095827, -0.34059452, 4.64956477 ], [ 0.006379, -0.69567848, 5.81213494 ], [ -0.03633445, -0.22145066, 8.17792355 ], [ 0.02770684, -1.093774...
null
null
null
null
null
null
null
null
null
null
null
null
9.89669
3.703977
22.607395
35.901053
optomechanics
07c6d0deb8391a58bfa76db42c5b9fd6
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(C#N)=C(C#CC#CC([H])=C([H])S[Au])C(C([H])=O)=C21
[:1frag_41][C][:1frag_65][=Branch][:0frag_65][Ring1][:2frag_56][#Branch][:0frag_2][pop][C][:0frag_46][pop][Branch][:1frag_10][Ring1]
4.127303
null
null
0.257912
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "C", "N", "C", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H" ]
[ [ -0.33373188, -0.68203354, 3.12251768 ], [ -0.61575291, -1.27000699, 4.30397126 ], [ -0.33194367, -0.65494982, 5.51076391 ], [ -0.07706728, -0.10736897, 6.5720914 ], [ 0.46663401, 1.03350677, 8.795104 ], [ 0.21340821, 0.5063935...
null
null
null
null
null
null
null
null
null
null
null
null
8.714067
2.439255
18.056342
60.560869
optomechanics
07dd47772e289172202f9510b47b38e4
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=C1C#N)=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring2][Ring1][:0frag_41][C][Ring2][Ring2][:1frag_65][Ring1][Ring2][Ring1][:1frag_41][Ring2][C][C][C]frag_51][Ring1][:2frag_56][#Branch][:0frag_46][pop][#Branch]
3.990589
null
null
0.555492
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.47440369, -0.40527146, 3.16210422 ], [ -0.94493701, -0.78169564, 4.36706059 ], [ -0.84396549, -0.71613726, 6.80823225 ], [ -0.37443863, -0.34369415, 5.59079128 ], [ -0.28501441, -0.28418399, 8.00025872 ], [ 0.19843065, 0.09...
null
null
null
null
null
null
null
null
null
null
null
null
11.122957
5.231906
20.873528
32.320228
optomechanics
07e269570e60b6e429ecc12288d1f1dd
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring1][:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][Ring1][:1frag_41][C][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.074102
null
null
0.088854
[ "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", "H", "H" ]
[ [ -0.59341247, -0.31164675, 4.49087671 ], [ -0.20969954, -0.16898028, 3.20749356 ], [ -1.89462279, -0.72390929, 4.8939902 ], [ -2.33921621, -0.88150896, 6.16671982 ], [ -1.58984433, -0.66801186, 7.35367704 ], [ -2.11218295, -0.8...
null
null
null
null
null
null
null
null
null
null
null
null
9.32423
3.048279
20.161246
48.573116
optomechanics
07e960c416ac1c3ea04d0c3d188b2057
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([H])=C([H])C#CC1=C([H])C([H])=C([H])C([H])=C1[H]
[:1frag_41][C][:0frag_41][C][:1frag_65][Ring1][:1frag_41][C][Ring2][:0frag_41][Ring1][:1frag_65][Ring1][:5frag_0][C]
3.772112
null
null
0.229395
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.11951589, -1.17104848, 2.77942687 ], [ -1.57160502, -2.01482062, 3.72099561 ], [ -1.8610974, -2.63015214, 6.07002899 ], [ -1.41269649, -1.7809162, 5.11735865 ], [ -1.70004544, -2.40454369, 7.43265606 ], [ -1.56185314, -2.21...
null
null
null
null
null
null
null
null
null
null
null
null
8.293367
2.011629
20.172072
48.933343
optomechanics
07ec9d978d02b516de83433085f4ebc0
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][Ring1][:1frag_65][C][:3frag_37][C][:0frag_20][pop][Ring2]
4.216307
null
null
0.357671
[ "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" ]
[ [ -1.21504345, 1.67140963, 2.43987829 ], [ -0.57207142, 0.75933847, 3.18704026 ], [ -0.57990852, 0.75565036, 4.6098628 ], [ 0.07331504, -0.16534767, 5.35654442 ], [ 0.06584606, -0.16102728, 6.74625158 ], [ 0.0659292, -0.1614174,...
null
null
null
null
null
null
null
null
null
null
null
null
9.053005
3.487667
16.881328
37.13928
phonon
07ff0d4ffcb55c60df0cf7837374a060
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][=Branch]
2.816667
null
null
0.813252
[ "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" ]
[ [ -1.7413792214072243, 0.7665838674098798, 3.5848540023159075 ], [ -1.69816711579761, 0.13295721407409591, 2.546530652378078 ], [ -6.799052656767548, -1.0786465188301013, 7.172679576767665 ], [ -6.80017135571579, -0.35394734768356056, 8.38678998648376 ],...
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).
0.207926
[ 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, 1.2907241193817892e-13, 5.156623825858242e-13, 1.1548197294264373e-12, 2.061974289230273e-12, 3.218115227424101e-12, 4.620936012306176e-12, 6.3229404351217156e-12, 8.269162264651353e-12, 1.0472187353394169e-11, 1.2940704063879593e-11, 1.5615678888858397e-11, 1.8633561707503965e-11, 2.18...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
07ff5617621f6637a9e8a9210a81e080
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#CS[Au])=NC1=C([H])C2=NC([H])=NC([H])=C2C([H])=C1[H]
[:0frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_52][Ring1][:2frag_57][#Branch]
4.215633
null
null
0.249669
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.75418047, -0.3048493, 4.01207979 ], [ 1.14634811, -0.29276247, 2.86378639 ], [ 1.014712, -0.42332797, 6.41026849 ], [ 0.24218515, -0.30642921, 5.30605855 ], [ 0.48987471, -0.41827605, 7.69788831 ], [ 0.04175973, -0.41156035,...
null
null
null
null
null
null
null
null
null
null
null
null
8.358938
2.43396
16.403918
53.988803
phonon
0801f7bd3dc128c91c7d732e3d9208c4
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][#Branch][:7frag_64][O][:1frag_0][=N][Ring2][:1frag_1]frag_15][Ring2]
2.816667
null
null
0.786522
[ "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" ]
[ [ -1.7264087098278538, 0.75107300121618, 3.595399836293983 ], [ -1.682971506210663, 0.1167570539298493, 2.55751451736302 ], [ -6.787469954961865, -1.0917325067214687, 7.1791858818270216 ], [ -6.790289186724048, -0.36570466917853767, 8.392499381717165 ], ...
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).
0.214992
[ 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, 1.434325206349507e-13, 5.734619051324386e-13, 1.2960274129933391e-12, 2.298102246695022e-12, 3.6066217286995217e-12, 5.1764109491869714e-12, 7.0714263437909874e-12, 9.239085191348195e-12, 1.1708602837279258e-11, 1.4443149801146582e-11, 1.752461890880408e-11, 2.09100774889448e-11, 2.4487...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0811c40726c79e91fa7bdd659e68f549
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([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C1[H]
[:1frag_65][Ring1][:1frag_41][C][:1frag_65][Branch][:0frag_41][Ring1][:1frag_41][C][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.111319
null
null
0.262175
[ "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" ]
[ [ -0.13060619, 0.65587917, 3.02542872 ], [ -0.39949933, 0.10574685, 4.07315583 ], [ -0.71709876, -0.5828267, 5.23983894 ], [ -0.67350475, -0.02025037, 6.46935984 ], [ -0.98910714, -0.72156494, 7.62774505 ], [ -1.26317002, -1.333...
null
null
null
null
null
null
null
null
null
null
null
null
7.893282
2.571593
17.134237
29.140439
optomechanics
081435eb44a5a36ba9fcb341570abff0
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#CC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_26][Branch]
4.437448
null
null
0.097156
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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", "H", "H" ]
[ [ 1.00426887, 1.52727153, 2.64557519 ], [ 1.11795413, 1.90883753, 3.92749623 ], [ 1.50773267, 3.22306944, 4.31789172 ], [ 1.62033514, 3.61281073, 5.60776864 ], [ 1.99618885, 4.89562596, 5.99206908 ], [ 2.32398495, 6.01390537, ...
null
null
null
null
null
null
null
null
null
null
null
null
7.990701
1.024198
20.651581
88.076722
optomechanics
08185c1ee111fd05942b0fa93b0fd8a1
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#CS[Au])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:0frag_65][C][:0frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Branch][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:4frag_56][=Branch]
4.358857
null
null
0.2731
[ "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", ...
[ [ -2.05218156, 1.24105944, 3.31820692 ], [ -1.94012037, 1.1745865, 2.11179332 ], [ -3.12720996, 1.89344947, 5.37987305 ], [ -2.12407157, 1.28376344, 4.70736874 ], [ -3.24166527, 1.96457777, 7.98186526 ], [ -3.18819341, 1.9308233...
null
null
null
null
null
null
null
null
null
null
null
null
9.767084
2.799297
26.421975
51.898208
optomechanics
081b8cb359e20ad1f16ba66d88c85e07
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])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:2frag_53][Ring1]
4.444121
null
null
0.075673
[ "C", "C", "C", "C", "C", "C", "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", "H", "H", "H", "H", "H", "H" ]
[ [ 1.62991081, -0.95802188, 2.74178767 ], [ 0.72389614, -0.41364018, 3.58388606 ], [ -1.36365395, 0.83502675, 4.1213472 ], [ -0.4611097, 0.29356101, 3.26083872 ], [ -2.19317591, 1.3352969, 6.40599231 ], [ -1.29362288, 0.79559595,...
null
null
null
null
null
null
null
null
null
null
null
null
9.554513
2.953389
20.633355
61.686983
optomechanics
082af871c214ed29de51bae53b4e799f
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#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][Ring2][:1frag_65][Ring1][Ring1][Ring1][:1frag_41][Ring1][:1frag_41][C][C][Ring2][=Branch][Ring2][C][Ring2][:1frag_65][C][:2frag_56][=Branch][=Branch][C]
3.878568
null
null
0.361162
[ "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" ]
[ [ -0.45559041, -2.46917379, 2.01626109 ], [ -0.58399408, -3.69634707, 2.54998719 ], [ -0.66598014, -3.91140781, 3.92265501 ], [ -0.73257105, -4.11344025, 5.11902548 ], [ -0.79244482, -4.36473487, 6.48457069 ], [ -0.79704352, -3....
null
null
null
null
null
null
null
null
null
null
null
null
9.138798
3.143819
20.12898
38.082835
optomechanics
082b61b0323f424f7080365bf2b91e90
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C(Cl)C([H])=N1
[:1frag_41][C][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:1frag_41][Ring1][:3frag_37][Branch][:0frag_20][pop][Ring2]
4.211927
null
null
0.267564
[ "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" ]
[ [ -0.69658432, 1.27114461, 2.84931844 ], [ -0.08873099, 0.16934717, 3.31848015 ], [ 0.0699388, -0.1187107, 4.70261921 ], [ 0.68320082, -1.23359528, 5.16585127 ], [ 0.8339522, -1.51289564, 6.51827357 ], [ 0.96862738, -1.76711258,...
null
null
null
null
null
null
null
null
null
null
null
null
8.823179
3.539588
16.605397
29.979086
optomechanics
082ee3dd730341bfc876f601d295e968
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(C3=C([H])C([H])=C4N=C5C(=O)N([H])C(=O)N=C5N([H])C4=C3[H])C2=C1Br)=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:2frag_56][#Branch][:0frag_38][pop][#Branch][:2frag_56][#Branch][pop][Ring2][pop][=Branch]
4.074975
null
null
0.122789
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Br", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", ...
[ [ -0.10956372, -0.61748697, 4.49237263 ], [ -0.04047975, -0.17738318, 3.21986936 ], [ -0.0008259, 0.18623391, 5.66315191 ], [ 0.19262659, 1.52980855, 5.70352467 ], [ 0.2848395, 2.23001766, 6.89254868 ], [ 0.36627274, 2.85629074,...
null
null
null
null
null
null
null
null
null
null
null
null
8.564816
1.189671
19.52515
139.268869
phonon
0833b973c5e6d110d27e334eefd199a7
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_63][Ring1][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_55][Ring2]frag_8][Ring2][Ring1]
2.816667
null
null
0.771597
[ "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" ]
[ [ -1.7470058378157534, 0.7768108318834045, 3.580068313358132 ], [ -1.7044588952094173, 0.1431638791496263, 2.541732385311769 ], [ -6.796994415011688, -1.0699791624085155, 7.178248294593855 ], [ -6.795470093918527, -0.34574058903946936, 8.39263274141416 ]...
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).
0.219151
[ 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, 1.2559720516218398e-13, 5.006029228302178e-13, 1.1271924149278134e-12, 2.004957831702736e-12, 3.1292754845702042e-12, 4.524346609163787e-12, 6.150117741465788e-12, 8.018590132163883e-12, 1.0178609691213758e-11, 1.2549343508805322e-11, 1.519429373986192e-11, 1.8104937687946077e-11, 2.121...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08394ed19986b66a0fa7a76529d98c20
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]
[:1frag_41][Ring2][Ring1][:1frag_41][C][:1frag_41][C][:0frag_65][Ring1][:1frag_41][C][Ring1][#Branch][Ring1][Ring2][=Branch][Ring2][Ring2][#Branch][C][:2frag_56][=Branch][Ring2]
3.764005
null
null
0.241315
[ "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" ]
[ [ -2.21037964, -0.63736288, 2.25318374 ], [ -2.90319664, -0.8375288, 3.39209432 ], [ -2.35707591, -0.67472094, 4.69565231 ], [ -2.9977538, -0.85985929, 5.87820324 ], [ -4.35141588, -1.2550791, 6.04885233 ], [ -4.9410397, -1.4277...
null
null
null
null
null
null
null
null
null
null
null
null
9.474901
2.750212
19.698232
75.44974
phonon
083ae4ae2d8140271a5a4ffb6910fe6d
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][Ring2][=Branch][:1frag_1][N]
2.816667
null
null
0.793199
[ "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" ]
[ [ -1.7308080567836437, 0.7558193982210131, 3.5923148750789218 ], [ -1.687569209785802, 0.12192597395175728, 2.554159754079668 ], [ -6.788494266236421, -1.087736485222117, 7.181054905942067 ], [ -6.7899704370476, -0.3620030086241493, 8.394547241336413 ], ...
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).
0.213182
[ 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, 1.250881857947292e-13, 5.010094986448999e-13, 1.1243155928833404e-12, 1.998678566400569e-12, 3.117765594307098e-12, 4.488451710998875e-12, 6.128270200328467e-12, 8.013444074972398e-12, 1.0145012434292777e-11, 1.2562170921548432e-11, 1.5120404928126163e-11, 1.806236583912213e-11, 2.12664...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
083d1d0bea1f4a625cd99d16d0c74610
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])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]
[:0frag_41][Branch][:1frag_65][Branch][:1frag_65][Branch][Ring1][Ring2][:1frag_41][C][Ring2][Ring1][:1frag_65][Ring1][C][:0frag_41][C][:2frag_56][Branch][C]
4.03338
null
null
0.233837
[ "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" ]
[ [ 3.57150028, 1.9077821, 2.02484546 ], [ 2.42989341, 1.29753973, 1.66109464 ], [ 3.92350211, 2.09767667, 3.35517169 ], [ 4.2393156, 2.2681467, 4.52005005 ], [ 4.59223706, 2.45833398, 5.79959194 ], [ 4.90857978, 2.62868225, 6...
null
null
null
null
null
null
null
null
null
null
null
null
9.006599
2.142488
19.520103
87.007983
optomechanics
083f049b63af7b12329c086592f601cb
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]
[:1frag_41][Ring2][Ring1][Ring1][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring2][C][:1frag_65][Ring1][:1frag_65][Ring1][Ring1][C][:2frag_56][#Branch]
4.028296
null
null
0.296505
[ "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" ]
[ [ -0.96359142, 1.08336535, 2.99991553 ], [ -0.18668233, 0.20545373, 3.6682178 ], [ 0.68740335, -0.78436853, 3.14830586 ], [ 1.43207674, -1.62628539, 3.9068154 ], [ 1.43076161, -1.62257485, 5.29686664 ], [ 1.44437153, -1.63650837...
null
null
null
null
null
null
null
null
null
null
null
null
8.897729
2.71205
23.12098
34.135391
phonon
0842e343b4406489e9dcbc1aea163741
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][#Branch][:7frag_64][O][:1frag_0][=N][Ring2][C][:1frag_1]frag_55][#Branch]
2.816667
null
null
0.810912
[ "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" ]
[ [ -1.7493651965481456, 0.7775200644230349, 3.5783759309295617 ], [ -1.7061443159857297, 0.1429861469705412, 2.540603908608611 ], [ -6.805320445051157, -1.0644183299484256, 7.17048274296253 ], [ -6.804569402044223, -0.34017099403183243, 8.384866028052599 ...
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).
0.208526
[ 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, 1.336387191229818e-13, 5.339491327381596e-13, 1.201736193195968e-12, 2.1348645507651698e-12, 3.334034654259299e-12, 4.797304914427869e-12, 6.5299753451708575e-12, 8.54146701284586e-12, 1.0830887402224487e-11, 1.3358919873085462e-11, 1.623429342345606e-11, 1.9281626642553285e-11, 2.26293...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0849a2e0130bbc3b35912bb789a9feed
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(C([H])=C([H])S[Au])C([H])([H])[H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][C][:1frag_50][Ring1][:1frag_65][N][Ring1][:0frag_41][Ring2][:0frag_41][Ring2][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][Ring2]
4.252054
null
null
0.238567
[ "C", "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", ...
[ [ 2.76146751, -0.20255396, 1.60637837 ], [ 1.96448516, -0.06223061, 2.67633788 ], [ 1.47178441, 0.10958016, 5.03153173 ], [ 2.3947177, -0.03605609, 4.04273919 ], [ 3.85261589, -0.17138341, 4.35579258 ], [ 1.77117, 0.14440744, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.527576
2.456012
23.349612
72.840245
phonon
084e609116864fc1a875829243a112ab
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][O][:7frag_64][O][:1frag_0][=N][#Branch][#Branch][:1frag_1]frag_15][=C]
2.816667
null
null
0.817542
[ "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" ]
[ [ -1.7527608157948509, 0.7589810525074949, 3.5808703933615837 ], [ -1.7057384958943025, 0.12703434765055022, 2.5416814910857743 ], [ -6.828805329404984, -1.0791150801499825, 7.146821256427121 ], [ -6.83316589708106, -0.35567240138646594, 8.361666598822945 ...
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).
0.206835
[ 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, 1.5050204734811529e-13, 6.016030230406033e-13, 1.3536470121894295e-12, 2.415118235607472e-12, 3.770427112886887e-12, 5.415053388330149e-12, 7.348003282225957e-12, 9.62046241281822e-12, 1.2111533997938295e-11, 1.499714935571106e-11, 1.8228023257460535e-11, 2.1658744242536443e-11, 2.53979...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08537df1b37bb2d80e9b02dbb010309a
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])C#CS[Au])=NC1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:1frag_65][N][:0frag_41][Ring1][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:0frag_65][Ring1][:1frag_52][Ring1][:4frag_56][Ring1]
4.414396
null
null
0.335879
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "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" ]
[ [ -1.78468386, 0.79947029, 2.39298682 ], [ -1.96815885, 0.45919858, 3.54389117 ], [ -1.48106973, -1.02082552, 5.40979299 ], [ -2.12951513, 0.03420758, 4.85896333 ], [ -0.55931572, -1.83869909, 4.70015987 ], [ 0.11293872, -2.8838...
null
null
null
null
null
null
null
null
null
null
null
null
10.377333
3.661747
19.662017
75.080983
phonon
085667f747586dac3baecdf8681df9f1
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][:1frag_1][O]
2.816667
null
null
0.840588
[ "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" ]
[ [ -1.7479851068886336, 0.7745074371973075, 3.580017975746158 ], [ -1.7047775181225575, 0.14085966332820143, 2.541709921680625 ], [ -6.805002824125783, -1.070298848134773, 7.168894724882198 ], [ -6.805604168480412, -0.34587557113916406, 8.383168743756265 ...
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).
0.201164
[ 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, 1.3948424934604603e-13, 5.565078562905224e-13, 1.2514160714627298e-12, 2.223377298243845e-12, 3.4685821923008398e-12, 5.002442036994292e-12, 6.8055934152044806e-12, 8.871076616345785e-12, 1.1243240713443292e-11, 1.3911596700999507e-11, 1.6938919017439602e-11, 2.002060323080812e-11, 2.34...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
085f6d2765eb93b4f611cf5eb4126536
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#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][Branch][:1frag_41][Branch][:1frag_65][Branch][:0frag_65][Ring1][:1frag_41][C][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.42583
null
null
0.436959
[ "C", "C", "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" ]
[ [ -1.28810494, 1.10023099, 2.7405268 ], [ -2.07108073, 1.69286088, 3.65821674 ], [ -1.85729371, 1.56609043, 5.05955848 ], [ -2.64660508, 2.15306818, 5.989571 ], [ -2.44001049, 2.02126242, 7.35711366 ], [ -2.27328491, 1.90992187,...
null
null
null
null
null
null
null
null
null
null
null
null
10.40712
4.783287
22.17103
22.662415
optomechanics
08637dac5b900c6c2a87570e04983da5
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][#Branch][#Branch][#Branch][Ring1][:1frag_41][#Branch][Branch][:1frag_65][C][C][:1frag_41][Branch][:1frag_65][#Branch][:3frag_37][Ring1][:0frag_20][pop][C]
4.216307
null
null
0.36003
[ "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" ]
[ [ -1.22992303, 1.67725, 2.42838813 ], [ -0.58753018, 0.76984394, 3.18170318 ], [ -0.6013115, 0.77154743, 4.60448434 ], [ 0.05135978, -0.14475832, 5.35739592 ], [ 0.03806271, -0.13517139, 6.7470332 ], [ 0.033061, -0.13093742, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.052921
3.510663
16.90238
36.304164
optomechanics
0866bef1ae9026a93c0275add9b8fc09
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=C2N=C3C(=O)N(C#N)C(=O)N=C3N([H])C2=C(C#N)C(C([H])([H])C(=O)N([H])[H])=C1[H])=C(C([H])=C([H])C([H])=C([H])S[Au])C([H])([H])[H]
[:0frag_41][Ring1][:1frag_41][=Branch][:1frag_50][C][#Branch][:0frag_65][Branch][:4frag_56][Branch][:0frag_46][pop][Branch][:0frag_46][pop][Branch][:0frag_45][Ring1]
4.329758
null
null
0.079975
[ "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", "O", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.37023805, 0.72844537, 4.26000898 ], [ 0.81467414, 0.3386494, 3.09390697 ], [ 1.01577419, 0.15130162, 5.50526089 ], [ 1.56278529, 0.52822463, 6.690938 ], [ 1.85993166, 0.44434053, 9.08202823 ], [ 1.23061518, -0.02967605, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.62725
2.996669
18.170578
81.620453
optomechanics
086ab245d7621ae63436f81c7f122eb1
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([H])=C([H])S[Au])=NC([H])=C1[H]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_10][Ring1][:0frag_37][Ring2]
3.885018
null
null
0.391927
[ "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.95847365, 1.48498686, 4.17215117 ], [ 0.62594378, 0.82648772, 3.04770442 ], [ 0.83302291, 0.90745414, 5.46697924 ], [ 1.14214473, 1.55938767, 6.61071669 ], [ 0.99316525, 0.97700142, 7.86631992 ], [ 0.85994466, 0.48398292, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.2058
3.565015
16.086187
18.178043
optomechanics
086b0763f013a3c952f86b343052baa2
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(C1=NN=C3N1C([H])([H])C([H])([H])N([H])C3([H])[H])=C([H])C([H])=C2C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring2][:1frag_65][C][:1frag_41][Ring1][Ring2][:1frag_65][C][Ring2][:4frag_57][Branch][:0frag_60][Branch][C]
4.033424
null
null
0.300874
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.11940579, -1.13928799, 3.00994406 ], [ -0.34700848, -1.91615648, 4.08292795 ], [ -0.33152648, -1.49019496, 5.44724253 ], [ -0.05062948, -0.24469716, 5.89740794 ], [ -0.06873423, 0.08674574, 7.24733611 ], [ -0.08518243, 0.39...
null
null
null
null
null
null
null
null
null
null
null
null
9.090938
2.874621
23.429756
34.139101
optomechanics
086c4a3d40c635af11c12f83beed2f17
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(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C2C(=C1N=C([H])[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring1][:0frag_4][pop][Ring1][:0frag_52][Ring1]
4.312154
null
null
0.274931
[ "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", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.18331921, -1.64571085, 3.61473072 ], [ 1.37517355, -1.04680232, 2.72031471 ], [ 1.15729533, -0.83826377, 5.72890147 ], [ 2.08392176, -1.54368939, 5.0346417 ], [ 1.13688241, -0.79298876, 7.1162953 ], [ 1.10929318, -0.74457994...
null
null
null
null
null
null
null
null
null
null
null
null
10.1923
3.766358
19.506918
59.165585
phonon
086ccd77d4c4303ae44191ca5fff0c7a
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][Ring2][:7frag_64][O][:1frag_0][Ring2][Ring1][:1frag_1]frag_15][#Branch]
2.816667
null
null
0.777863
[ "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" ]
[ [ -1.7320249974536464, 0.7499165430576117, 3.5926405349145605 ], [ -1.68714024678511, 0.11594220505704449, 2.55460002078712 ], [ -6.793433135336844, -1.0921179383459594, 7.177471650292745 ], [ -6.795308177182866, -0.36674772068691985, 8.391184184150793 ]...
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).
0.217385
[ 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, 1.4338420587563933e-13, 5.725457000865797e-13, 1.2821024623910215e-12, 2.283570034455895e-12, 3.572834736398356e-12, 5.120620073795212e-12, 7.024891085505303e-12, 9.213158014276246e-12, 1.1661093098080944e-11, 1.4431813383231074e-11, 1.7376778835287432e-11, 2.0730651570377567e-11, 2.428...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
088194eb087c0607f533ed6fc0886106
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][C]
3.178653
null
null
1.385567
[ "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", ...
[ [ 2.593070749393931, 1.1922300517017652, 2.8840577858509016 ], [ 1.4525885674013914, 1.0224938740955312, 2.496875775120065 ], [ 3.922858205239029, 1.3854499948031602, 3.325037996680097 ], [ 5.002771927547867, 1.0813952132439968, 2.4430123027428983 ], [...
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).
0.112767
[ 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, 2.404811918176042e-13, 9.594830355577622e-13, 2.164270932608625e-12, 3.846503844606719e-12, 6.005397568120685e-12, 8.901619892587309e-12, 1.1827844259570952e-11, 1.5482065282568236e-11, 1.9569347878278798e-11, 2.417317561398402e-11, 2.914349317428844e-11, 3.469231846242593e-11, 4.051936...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
088731b4552f90962a16b3df58812029
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(C([H])=C(C([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:1frag_50][Ring1][:1frag_50][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_46][pop][=Branch][:0frag_46][pop][Branch]
4.295644
null
null
0.173812
[ "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", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.70816623, -0.10122568, 3.14394472 ], [ -0.76616656, -0.19760268, 4.48586718 ], [ -0.13219575, -0.70792547, 6.73143642 ], [ 0.0339666, -0.9649137, 5.40056789 ], [ 0.92583066, -2.02486036, 4.84278841 ], [ -0.03067896, -1.0143...
null
null
null
null
null
null
null
null
null
null
null
null
12.554091
6.435093
27.000023
23.592141
optomechanics
089b5867175060aa5a174e9ffa14c2a0
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]
[=Branch][:1frag_41][Ring1][C][Ring1][C][=Branch][:1frag_41][Ring1][#Branch][:1frag_65][C][:0frag_65][=C][:1frag_41][#Branch][:3frag_37][Ring1][:0frag_20][pop][=Branch]
4.202594
null
null
0.375492
[ "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" ]
[ [ 0.33760682, -1.35487299, 2.90320779 ], [ 0.64367731, -2.17887543, 3.92042991 ], [ 0.48051962, -1.8170225, 5.28677649 ], [ 0.80200839, -2.63501819, 6.31678479 ], [ 0.65565832, -2.27618625, 7.64821703 ], [ 0.53852583, -1.9687910...
null
null
null
null
null
null
null
null
null
null
null
null
8.704929
3.799968
18.194314
17.914078
optomechanics
089e25c5d9a74347bf1410a76d05fec3
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)C([H])=NC1=NC(N=C([H])C#CC([H])=C([H])C#CC#CC([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][Ring1][:0frag_65][C][:1frag_65][Ring1][:1frag_41][C][:1frag_65][C][:1frag_52][C][:5frag_57][Ring1][:0frag_52][Ring1][:1frag_10][C]
4.361416
null
null
0.126656
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.78865511, 0.00677376, 1.60280186 ], [ 3.75728783, -0.05935643, 2.53483454 ], [ 3.31592824, -0.69557976, 5.02547215 ], [ 3.52801431, -0.39818912, 3.86312705 ], [ 3.09602339, -1.02204017, 6.30738222 ], [ 2.89135327, -1.3199015...
null
null
null
null
null
null
null
null
null
null
null
null
8.643435
1.76555
19.936933
84.746253
optomechanics
089e5fcfed7655addd171552d7eb0248
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#CC([H])=C([H])S[Au])=C([H])C(F)=N1
[:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Ring2][:0frag_16][pop][Ring1]
4.407416
null
null
0.356209
[ "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" ]
[ [ -0.69974755, -0.75434528, 3.14376697 ], [ -1.43791504, -1.57284353, 2.37766495 ], [ -0.72953686, -0.77987716, 4.53506054 ], [ -0.73550661, -0.780631, 5.7496685 ], [ -0.74477033, -0.78581401, 7.13888457 ], [ -1.51414468, -1.624...
null
null
null
null
null
null
null
null
null
null
null
null
8.264659
3.714854
17.0222
14.988304
optomechanics
089fc2d8213057de252019ccc0d80389
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#CC([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])=C1[H]
[:1frag_41][Ring1][:1frag_50][C][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:2frag_6][Branch]
4.291619
null
null
0.116623
[ "C", "C", "C", "C", "C", "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", "H", "H", "H", "H" ]
[ [ -1.31277902, -1.66922883, 2.41952551 ], [ -1.544684, -2.16525116, 3.64421211 ], [ -2.34602107, -3.81316251, 5.2133424 ], [ -2.17509676, -3.42375213, 3.92347234 ], [ -2.63059093, -4.28588802, 2.78533835 ], [ -2.93946258, -5.007...
null
null
null
null
null
null
null
null
null
null
null
null
8.164577
1.167395
20.416982
91.555967
phonon
08a080ddbd4280d54c2060d25973a9ab
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_28][=N][Ring1]
2.816667
null
null
0.762224
[ "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" ]
[ [ -1.7232991526803465, 0.7520224402874882, 3.5970949563811345 ], [ -1.6800744122823057, 0.11746466499887452, 2.5593345275806376 ], [ -6.7791399012958955, -1.089643451528577, 7.189665191877062 ], [ -6.780663122742256, -0.3623455257350102, 8.402218093891245 ...
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).
0.221845
[ 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, 1.267102742175119e-13, 5.384754057577434e-13, 1.1797243954295156e-12, 2.103534360586856e-12, 3.2662223620194553e-12, 4.703189660643092e-12, 6.423422557744196e-12, 8.38901430960659e-12, 1.0617781827371164e-11, 1.3089202464955374e-11, 1.5860833479930392e-11, 1.8801637330367882e-11, 2.2151...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08a1c19e2c5370df5649d960c5e6fc34
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])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:0frag_41][Ring2][:1frag_65][N][:1frag_41][Ring2][Ring1][:0frag_41][C][Ring2][:0frag_41][C][:1frag_65][C][Ring2][:2frag_56][=Branch][Ring2]
3.946024
null
null
0.215602
[ "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" ]
[ [ 0.01027058, -0.02603157, 3.30890773 ], [ -0.65146104, -1.1264409, 2.91552753 ], [ 0.21686729, 0.30235075, 4.6447702 ], [ 0.408155, 0.60815152, 5.80540779 ], [ 0.62939803, 0.96568088, 7.12904317 ], [ 0.20892951, 0.24136845, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.522229
2.000867
20.822735
56.669517
optomechanics
08a6a9051ff32de8c49046f514d1d551
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([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]
[:1frag_41][Ring2][:1frag_41][C][:1frag_41][C][Ring2][Ring2][C][Ring1][:0frag_65][C][C][Ring2][:2frag_56][C][=Branch][Ring1][=Branch][C][C]
3.624947
null
null
0.33131
[ "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" ]
[ [ 2.27789185, 1.06648879, 2.01106885 ], [ 3.00282035, 1.4594319, 3.0772192 ], [ 2.609126, 1.27641142, 4.4303252 ], [ 3.3417644, 1.70256477, 5.48782129 ], [ 2.99185305, 1.56597236, 6.86150475 ], [ 1.91055076, 0.90923347, 7.35...
null
null
null
null
null
null
null
null
null
null
null
null
8.378259
2.772765
19.317959
29.393162
phonon
08a91eb465d8b650104e9e1af5a72a76
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][Ring2][:1frag_1][=Branch]
2.816667
null
null
0.81178
[ "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" ]
[ [ -1.743146539267298, 0.766058162056145, 3.584188587643331 ], [ -1.6994397720743912, 0.13268451269619397, 2.5457300586936853 ], [ -6.801715095299979, -1.0790081839807728, 7.171326744907619 ], [ -6.802839286134776, -0.354459993907682, 8.385527565148983 ],...
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).
0.208303
[ 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, 1.3850113547361764e-13, 5.531288860098627e-13, 1.2425997730769467e-12, 2.2100578745548605e-12, 3.445603177776313e-12, 4.973286973214419e-12, 6.8199612623942585e-12, 8.855919469974438e-12, 1.120610809007827e-11, 1.385661117098147e-11, 1.6857730489316936e-11, 2.010068674007659e-11, 2.3625...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08ab953da1e66273e01cb4c374fc4593
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(N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][C][:1frag_41][#Branch][:1frag_65][#Branch][:0frag_41][Ring1][:2frag_56][Ring2][:2frag_39][pop][Ring2][pop][C][pop][pop][#Branch]
3.837298
null
null
0.133447
[ "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", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -2.59276872, 1.24801657, 3.50322506 ], [ -1.63886273, 0.88347545, 2.62744324 ], [ -3.83980302, 1.83549405, 3.14167521 ], [ -4.80054807, 2.1892785, 4.02728331 ], [ -4.68328026, 2.03505231, 5.40577093 ], [ -4.59614045, 1.9023564...
null
null
null
null
null
null
null
null
null
null
null
null
7.953854
1.557259
18.121237
67.532573
phonon
08abd62722c90344dcbb4e78712665bc
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][Ring2][:1frag_1][=N][Ring2]
2.816667
null
null
0.800079
[ "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" ]
[ [ -1.7424982706342416, 0.7688086719775891, 3.583453483701203 ], [ -1.6993650314136586, 0.13498161204240192, 2.545245067974014 ], [ -6.790379740998783, -1.0719547589479093, 7.188399403737813 ], [ -6.787940299132079, -0.34572968939466736, 8.401598403838404 ...
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).
0.211349
[ 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, 1.2277382073228732e-13, 4.918086337485361e-13, 1.106237172178448e-12, 1.964173398580349e-12, 3.0706873675734325e-12, 4.419713293263294e-12, 6.026918547563653e-12, 7.8687993620985e-12, 9.966073973022294e-12, 1.2324491253934422e-11, 1.4845411358543892e-11, 1.7731436111056986e-11, 2.079906...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08b8b08ece2397dd30762188ac3e0f23
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#CC1=C(C#N)C(C(=O)N([H])C([H])([H])[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][:2frag_56][Ring1][:0frag_46][pop][Ring1][:2frag_7][Ring1]
4.098828
null
null
0.245821
[ "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", "O", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.4598242, -0.77820507, 3.09063115 ], [ 0.79295345, -1.40510622, 4.23473557 ], [ 0.53187771, -0.86068367, 5.48616787 ], [ 0.31129347, -0.40339403, 6.59145381 ], [ 0.05862927, 0.11110713, 7.85211619 ], [ -0.53946543, 1.31331654...
null
null
null
null
null
null
null
null
null
null
null
null
9.289914
2.302524
18.860405
103.755587
optomechanics
08bf84e70185740dc8b75a431ddd359d
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])=NC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][C][:0frag_41][C][:1frag_65][Ring1][:1frag_41][C][Ring1][:1frag_65][C][Ring2][C][C][:1frag_52][Ring1][:2frag_56][=Branch][C]
4.206872
null
null
0.237685
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "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" ]
[ [ 1.95741027, -2.11677516, 1.67302112 ], [ 1.68551855, -1.56573178, 2.87558074 ], [ 0.62300269, 0.01832424, 4.42430569 ], [ 0.837902, -0.46953684, 3.17667589 ], [ 1.2124828, -0.49824546, 5.571148 ], [ 1.71979052, -0.93701115, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.071221
2.408917
18.692481
79.390127
phonon
08d015454d4cf0b58640362bbd2efa53
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][Ring1][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_28][Ring1]
2.816667
null
null
0.77796
[ "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" ]
[ [ -1.7320300485240094, 0.7499153886229062, 3.592637695207885 ], [ -1.6871436050534834, 0.11594040157372983, 2.5545976762604914 ], [ -6.793436242735338, -1.0921157751553103, 7.1774748918546365 ], [ -6.795309060564386, -0.36674581790415295, 8.391187600405726...
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).
0.217358
[ 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, 1.4338447692618245e-13, 5.729390486347574e-13, 1.286743498210563e-12, 2.291347233479568e-12, 3.5774631954726965e-12, 5.155263368972207e-12, 7.0362700041459725e-12, 9.146819586469679e-12, 1.1592777952873501e-11, 1.4271373145746669e-11, 1.7281464453899886e-11, 2.057825437828953e-11, 2.413...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
08d642302347680ed18171619ad40259
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#CC#CC([H])=C([H])N1C(=O)N=C2C(=NC3=C([H])C([H])=C(C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C3N2[H])C1=O
[:0frag_41][Ring1][:0frag_41][C][:1frag_65][C][:2frag_56][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][C][C]
4.239407
null
null
0.167178
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.37489563, 0.386713, 3.00179066 ], [ -2.53255596, 0.39749158, 1.95392382 ], [ -5.56943714, 0.896246, 3.97621442 ], [ -4.6998827, 0.90370768, 2.93737299 ], [ -5.26403789, 0.38210629, 5.23327155 ], [ -5.00542318, -0.065095, ...
null
null
null
null
null
null
null
null
null
null
null
null
7.910101
1.713526
17.500695
60.557331
optomechanics
08d9c8c47bfcc07b7084847bbc95b421
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#CS[Au])=C([H])C#CC(=O)OC1=NC([H])=C([H])C(I)=N1
[:1frag_65][N][:1frag_65][N][:1frag_41][=Branch][:0frag_65]frag_56][Ring1][:1frag_10]frag_39][=Branch][:0frag_37][C][:0frag_34][pop]frag_14][Ring1]
4.490075
null
null
0.3822
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "I", "Au", "S", "H", "H", "H", "H" ]
[ [ 1.17436134, 1.14699801, 2.62127046 ], [ 1.11582029, 0.96968561, 3.82594455 ], [ 0.99707336, 0.71881118, 5.13690578 ], [ 0.89432038, 0.50075674, 6.33294123 ], [ 0.77558223, 0.26155459, 7.69202644 ], [ 0.02704894, -0.73986276, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.176797
4.106398
17.910064
21.373584
optomechanics
08e08243a254dc1573c8358cae314b17
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])S[Au])=C([H])C#CC1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:0frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:4frag_56][Ring2]
4.030943
null
null
0.186073
[ "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" ]
[ [ 2.92218353, -0.10115271, 3.46288732 ], [ 2.24706084, -0.07832064, 2.29913635 ], [ 2.31208528, -0.09951623, 4.71173351 ], [ 1.77235157, -0.09706682, 5.80404163 ], [ 0.65970253, -0.08794394, 8.11035825 ], [ 1.1900182, -0.0931010...
null
null
null
null
null
null
null
null
null
null
null
null
8.21298
1.693605
19.519843
64.630928
optomechanics
08e1fcf8611249e954f631a9734ab6f4
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][:1frag_41][=N][:1frag_65][Branch][:1frag_41][N][=Branch][:0frag_65][Branch][:1frag_41][N][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.310024
null
null
0.27629
[ "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" ]
[ [ 1.09566097, 1.26537359, 2.88030669 ], [ 0.35632267, 0.42645788, 3.63448102 ], [ -0.54011064, -0.59165531, 3.21496654 ], [ -1.23983782, -1.39302819, 4.05469076 ], [ -1.16707414, -1.31802921, 5.44151706 ], [ -1.11443447, -1.2665...
null
null
null
null
null
null
null
null
null
null
null
null
8.433059
2.902622
17.760625
32.552861
optomechanics
08e821acf06c39ad3ef1170367d6c8ee
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(=O)OC1=C([H])C(C(=O)C([H])([H])[H])=NC(F)=N1)=C([H])C#CC([H])=C([H])S[Au]
[:1frag_41]frag_11][Ring1][:1frag_65][C][:1frag_41][N][:0frag_65][Ring1][:1frag_10][N][:3frag_37][Ring1][:0frag_16][pop][#Branch][:1frag_47][pop][Ring2]
4.239028
null
null
0.314832
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "F", "O", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.97122448, -2.00034307, 2.29223179 ], [ -0.45461568, -1.0613457, 3.1028413 ], [ -0.46466508, -1.1663346, 4.4892329 ], [ -0.46017063, -1.232475, 5.70254157 ], [ -0.45521626, -1.30720175, 7.08847095 ], [ -0.97637688, -2.348137...
null
null
null
null
null
null
null
null
null
null
null
null
8.678238
3.226517
18.228253
28.835097
optomechanics
08e96235e512fdac9c749f3b5ac18a8a
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([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])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring2][:1frag_41][C][C][:0frag_41][Ring1][:0frag_65][C][C][:2frag_56][Ring2]
3.70681
null
null
0.30006
[ "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" ]
[ [ -0.428586, 0.01263674, 3.19052217 ], [ -0.90798551, 0.02788426, 4.45064874 ], [ -2.2919891, 0.06488369, 4.77472817 ], [ -2.84510999, 0.08159595, 6.01629859 ], [ -2.13362906, 0.06502732, 7.24443997 ], [ -2.67437351, 0.07911495,...
null
null
null
null
null
null
null
null
null
null
null
null
9.660526
3.357829
21.531843
43.589402
optomechanics
08e9d944605f787528587d0fa2dda036
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=NN=C2N1C([H])([H])C([H])(C1=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])C([H])=C1[H])N([H])C2([H])[H]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:4frag_0][Branch][:3frag_60][Ring1][pop][Ring2]
4.428708
null
null
0.004625
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.24240293, 1.63271929, 4.20868069 ], [ 0.27356983, 1.40113318, 2.88510879 ], [ 0.17853063, 2.9380233, 4.77127207 ], [ 0.13887906, 3.18381138, 6.10335684 ], [ 0.06755955, 4.49313874, 6.64871569 ], [ 0.01434753, 4.82487825, ...
null
null
null
null
null
null
null
null
null
null
null
null
7.923558
1.018061
23.740176
63.213164
optomechanics
08ea14ca9c1c8e7f8bfb4d5598a58830
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=C(N([H])[H])C([H])=C([H])N1OC(=O)C#CC1=C2C([H])=C([H])C([H])=C([H])C2=C(C#CC([H])=C([H])S[Au])C2=C([H])C([H])=C([H])C([H])=C12
[:0frag_41][Ring1][:0frag_65][Ring1][:8frag_64][#Branch][:1frag_65][Ring1][:1frag_10]frag_11][C][:3frag_23][Ring2][:0frag_17][pop][=Branch][:0frag_65][Ring1]
3.795235
null
null
0.336088
[ "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", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 2.84967984, 0.17197369, 3.51357494 ], [ 1.8317505, 0.2093998, 2.63743927 ], [ 2.56786598, 0.81031905, 6.02523637 ], [ 2.6940872, 0.51443823, 4.85442005 ], [ -1.18743313, 2.03762219, 7.47679957 ], [ -1.34122659, 2.37603313, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.484467
2.847503
19.648621
70.205702
optomechanics
08faa1f98d74c4b4660c7b44320cc9ce
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][C][:1frag_41][Ring1][:1frag_41][C][:1frag_65][N][C][C][Ring2][Ring1][:1frag_41][C][:2frag_56][=Branch][Ring1]
3.764005
null
null
0.195904
[ "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" ]
[ [ -1.34831506, 2.34066871, 3.65210058 ], [ -1.03637063, 1.81071775, 2.45256983 ], [ -1.03897721, 1.72796487, 4.89830573 ], [ -1.32148073, 2.20802445, 6.13633161 ], [ -1.98805859, 3.42641075, 6.43480173 ], [ -2.23700157, 3.860404...
null
null
null
null
null
null
null
null
null
null
null
null
9.058903
2.23267
20.277279
77.956056
optomechanics
0902e14f32493ef45c2e8a04ff24ce99
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([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:0frag_41]frag_6][Branch][:1frag_65][Branch][=Branch][:1frag_41][=N][:1frag_41][Ring1][:1frag_41]frag_24][Branch][:0frag_65][C][:1frag_41][Branch][Ring1][:2frag_53][Ring1]
4.445198
null
null
0.246066
[ "C", "C", "C", "C", "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", "H", "H", "H", "H" ]
[ [ -0.22086858, -0.80945602, 3.19994032 ], [ 0.07632077, 0.49889669, 3.15225627 ], [ -0.3923032, -1.50945975, 4.39033482 ], [ -0.5447765, -2.13918751, 5.41837509 ], [ -0.71763965, -2.86451334, 6.59072493 ], [ -0.61334127, -2.3376...
null
null
null
null
null
null
null
null
null
null
null
null
9.392925
3.534328
20.095024
33.897983
optomechanics
09055f9b95a2dc2f70a8dd9ef0e73b1e
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][:0frag_41][C][:1frag_65][Ring1][:1frag_41][Ring2][:0frag_65][Ring1][C][Ring2][:0frag_65][Ring1][:2frag_56][Ring2]
4.028296
null
null
0.277789
[ "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" ]
[ [ -0.03598489, 1.23717208, 3.46555728 ], [ -0.08709191, 2.18960084, 2.51084542 ], [ 0.07962011, -1.05585505, 4.33938169 ], [ 0.03258427, -0.17191336, 3.31214867 ], [ 0.06559488, -0.68931832, 5.68012481 ], [ 0.05356206, -0.384430...
null
null
null
null
null
null
null
null
null
null
null
null
9.352617
2.540856
22.604239
61.870385
optomechanics
0905a63110543b0d29ed5e38b9025d33
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])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:2frag_56][Ring1]
3.256497
null
null
0.449301
[ "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" ]
[ [ 0.40993379, -0.8936743, 3.06900975 ], [ 0.72909245, -1.55551202, 4.19667129 ], [ 0.48736675, -1.03117952, 5.49708187 ], [ 0.81206517, -1.69038978, 6.63181882 ], [ 1.74356011, -3.17617664, 15.86204672 ], [ 1.38251277, -2.493188...
null
null
null
null
null
null
null
null
null
null
null
null
8.205884
3.360564
16.184148
21.488856
optomechanics
09082448c9e2a5966ea92f35c01cfc4e
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])C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[=Branch][:1frag_41][=N][:0frag_65][Branch][:1frag_41]frag_19][Branch][=Branch][:1frag_65][Ring1][:1frag_41][C][C][:1frag_41][Ring1][C][C][Ring1][:4frag_56][C]
4.041132
null
null
0.279061
[ "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" ]
[ [ 0.05817392, -1.11193407, 2.99243694 ], [ -0.53280788, 0.06225342, 3.26402399 ], [ -1.24571123, 0.81023065, 5.65676573 ], [ -0.90820695, 0.44781028, 4.54756396 ], [ -1.62782051, 1.21755929, 6.92852359 ], [ -1.43187615, 0.464108...
null
null
null
null
null
null
null
null
null
null
null
null
8.975244
2.673112
22.158517
41.164817
optomechanics
09090fb36eae0121e1d79b324bbe8882
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([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[=Branch][:1frag_41][#Branch][=Branch][#Branch][=Branch][:1frag_41][=Branch][=Branch][Ring1][:1frag_41][C][=Branch][:1frag_65][Ring1][:1frag_41][=Branch][:3frag_37][Ring1][:0frag_20][pop][C]
4.067477
null
null
0.17821
[ "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" ]
[ [ -0.3305904, -0.71590437, 3.1200834 ], [ -0.56948241, -1.28616549, 4.31714622 ], [ -1.11850398, -2.58831697, 4.48527067 ], [ -1.37968815, -3.21457063, 5.66080365 ], [ -1.15510572, -2.69007221, 6.96118934 ], [ -1.44154756, -3.37...
null
null
null
null
null
null
null
null
null
null
null
null
8.208906
2.244125
16.629537
54.442204
phonon
090fa5b03108de61c0d079f882f5d3fc
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][Ring1][:1frag_1]frag_28][Ring2]frag_47][Ring1]
2.816667
null
null
0.828814
[ "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" ]
[ [ -1.7486896187243126, 0.77427077307732, 3.579750887350941 ], [ -1.705246025019892, 0.14069117661763345, 2.5414223831859775 ], [ -6.806160231000972, -1.0701527439289156, 7.168436515989128 ], [ -6.806719685285771, -0.34575257965295125, 8.38272433469195 ],...
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).
0.204022
[ 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, 1.3228224667993088e-13, 5.298732373010262e-13, 1.1890578582515743e-12, 2.11640774350208e-12, 3.3105710013636713e-12, 4.768482917555383e-12, 6.501867187008736e-12, 8.47130091768955e-12, 1.0738635675133779e-11, 1.3245822841345678e-11, 1.607716217100208e-11, 1.9044019833325265e-11, 2.24559...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09153dc34d3eaefc2fbd88c34e9e8888
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([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C(Cl)C([H])=N1
[:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:3frag_37][Branch][:0frag_20][pop][Ring2]
4.405543
null
null
0.485127
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.11550118, -0.50547969, 3.46948736 ], [ 2.07820188, -0.42536646, 2.258871 ], [ 2.09225409, -0.58588367, 4.85770074 ], [ 3.20236908, -0.77148408, 5.6097406 ], [ 3.13751348, -0.90979369, 8.21050196 ], [ 3.16478499, -0.8463258, ...
null
null
null
null
null
null
null
null
null
null
null
null
11.422952
5.27213
20.987658
40.150496
optomechanics
09191561ed162205734c9adbd55186af
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:0frag_41]frag_6][Branch][=Branch][:1frag_65][Branch][:1frag_41]frag_37][Branch][:0frag_41][Branch][:1frag_65][Ring1][:0frag_41]frag_43][Branch][:1frag_41][Branch][Ring2][:2frag_53][C]
4.462951
null
null
0.245821
[ "C", "C", "C", "C", "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", "H", "H", "H", "H" ]
[ [ 1.88790868, -1.6379032, 3.78024463 ], [ 1.48262528, -1.28892959, 2.54582086 ], [ 1.29960137, -1.16247206, 4.94919768 ], [ 0.77424901, -0.73640373, 5.95802155 ], [ 0.17671405, -0.24944982, 7.11234752 ], [ 0.58059423, -0.5791261...
null
null
null
null
null
null
null
null
null
null
null
null
9.575067
3.55349
21.245524
34.986191
optomechanics
091ab8be1e08e6e1e7fd978e89e00095
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=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:0frag_41][Ring1][:0frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:4frag_56][C]
3.939287
null
null
0.216197
[ "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" ]
[ [ 0.6615887, 0.13725703, 3.14871854 ], [ 1.2348698, 0.21472374, 4.36415252 ], [ 3.20548999, 0.43141085, 5.81516213 ], [ 2.63383663, 0.35670185, 4.58868373 ], [ 1.88910552, 0.33266894, 8.06419813 ], [ 2.49539396, 0.37847803, ...
null
null
null
null
null
null
null
null
null
null
null
null
7.977087
2.001927
20.743577
35.366504
phonon
09224333c2af579514822cb961427b07
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][=C][Ring1][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O]
3.178653
null
null
1.378601
[ "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", ...
[ [ -2.330580505818319, 1.648975805766588, 2.883835257599724 ], [ -1.61614057306437, 0.7446643708215508, 2.4949614592570333 ], [ -7.565049701603313, 6.958119055072511, 7.546567085802176 ], [ -7.302847248041664, 5.8872200628111395, 8.432325778327385 ], [ ...
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).
0.113337
[ 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, 2.3146434313496556e-13, 9.255308108455096e-13, 2.0743953429991357e-12, 3.705687232763433e-12, 5.726476584588802e-12, 8.259244850539194e-12, 1.1331313491680373e-11, 1.475733077405117e-11, 1.8676019064578497e-11, 2.304016699650191e-11, 2.7755351836300513e-11, 3.312086716000806e-11, 3.8850...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0923bfb08413a8fb22613df685a5bb5d
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][:1frag_1][O]
2.816667
null
null
0.803091
[ "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" ]
[ [ -1.7432907973881433, 0.77202928697767, 3.5828887364575746 ], [ -1.700398124446857, 0.13833872369849734, 2.54458613337462 ], [ -6.792758274955106, -1.0721657410347045, 7.183408021020624 ], [ -6.791828533992759, -0.34604115005174485, 8.396662380391003 ],...
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).
0.210556
[ 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, 1.3129041853254114e-13, 5.261963282633675e-13, 1.182588749149005e-12, 2.104566737895497e-12, 3.2625584091977577e-12, 4.720244160816289e-12, 6.410513612997715e-12, 8.370571596971743e-12, 1.0603139893872182e-11, 1.3010662859580524e-11, 1.577674102470894e-11, 1.874609842356101e-11, 2.20024...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0925e5773ceb1848bc6334bff9122799
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([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring1][:1frag_41][N][:1frag_41][Branch][:1frag_65][#Branch][:1frag_41]frag_60][Branch][Branch][C][C][Ring2][C][C][Ring1][:2frag_53][C]
4.218387
null
null
0.221117
[ "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", "H", "H" ]
[ [ -1.8742835, -2.83594832, 3.01247427 ], [ -1.4049194, -2.13186096, 1.96368846 ], [ -1.6531574, -2.50045238, 4.37570669 ], [ -2.13149351, -3.21857699, 5.42041043 ], [ -1.90253332, -2.87044736, 6.77587911 ], [ -2.37957451, -3.585...
null
null
null
null
null
null
null
null
null
null
null
null
8.576533
2.931686
16.655717
40.921056
optomechanics
092663908946f21b51f9aeeb8b7d1225
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])C([H])=C([H])S[Au])=C1[H]
[:0frag_41]frag_37][Branch][:1frag_41][C][:1frag_65][=N][:1frag_41]frag_37][Ring2][Ring1][:0frag_65][C][:1frag_41]frag_37][Branch][C][Ring1][:2frag_53][Ring1]
4.445322
null
null
0.232365
[ "C", "C", "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", "H", "H" ]
[ [ 1.58262796, 0.5061987, 4.22609378 ], [ 1.31611256, 0.42454027, 2.90958616 ], [ 0.64304226, 0.22559855, 5.25925179 ], [ 0.91661104, 0.30925556, 6.58319599 ], [ 2.15208995, 0.68124555, 7.10235506 ], [ 3.22622114, 1.00440552, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.644289
2.561529
17.923786
51.914305
optomechanics
092cff47789d1c911f0355c945c07198
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])([H])C([H])=C([H])N2C(=O)N=C3C(=NC4=C([H])C([H])=C(C([H])([H])C(=O)C#CC([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C4N3[H])C2=O)=C([H])C([H])=C1[H]
[:1frag_41][C][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_47][Ring1][:2frag_56][Branch][:2frag_50][Ring1][:4frag_6][Branch]
4.096586
null
null
0.005916
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.30964547, -1.5598186, 2.7983214 ], [ 0.60703712, -2.45334506, 3.75848287 ], [ -0.09468323, -2.12078119, 6.24636317 ], [ 0.2319865, -2.27195679, 5.08600755 ], [ -0.47461036, -1.95221587, 7.57114418 ], [ -0.20539104, -2.856715...
null
null
null
null
null
null
null
null
null
null
null
null
8.160616
1.159763
28.601371
46.828326
optomechanics
092e7ec11fad5749b554a31d4bc02730
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=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:4frag_56][Branch]
4.073272
null
null
0.244626
[ "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" ]
[ [ 1.25736952, -0.90035895, 2.82461465 ], [ 1.55408069, -1.08513389, 4.12490316 ], [ 0.9900185, -0.34019358, 5.19781542 ], [ 1.29678015, -0.5561749, 6.49821442 ], [ 0.73048924, 0.16505577, 7.54133702 ], [ 0.2298012, 0.78936546, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.270056
2.368744
22.889466
65.303405
optomechanics
0931453c0047263ca0d79aaf1a95ab44
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=NN=C2N1C([H])([H])C([H])([H])N(N1C(=O)N=C3C(=NC4=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C(S[Au])C([H])([H])[H])C([H])([H])[H])C([H])=C4N3[H])C1=O)C2([H])[H]
[:1frag_50][C][:1frag_50][Ring1][:0frag_41][C][:2frag_56][Branch][:2frag_60][Ring2]
3.83558
null
null
0.075264
[ "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", "N", "C", "N", "C", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.3039868, -0.10962498, 4.53488484 ], [ -0.07291753, 0.33132242, 3.27803408 ], [ 0.78456763, 1.47808308, 2.86576687 ], [ 0.05378233, -0.30222207, 6.94009435 ], [ 0.0774196, 0.44920127, 5.80204254 ], [ 0.42530096, 1.90438071, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.45892
2.386095
22.556212
32.512937
optomechanics
094891f795aef1d9bc1fdd1d6a92ca3b
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([H])=NC2=C1N=C(C([H])([H])C([H])=O)N(OC(=O)C#CC1=C3C([H])=C([H])C([H])=C([H])C3=C(C#CC([H])=C([H])C#CS[Au])C3=C([H])C([H])=C([H])C([H])=C13)C2=O
[:1frag_65][C][:0frag_41][Ring1][:0frag_65][C][:8frag_64][#Branch][:1frag_65][O][:1frag_10][Ring1][:3frag_35][Ring2][:0frag_4][pop][C][:0frag_47][Ring2]
4.087167
null
null
0.281334
[ "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", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "O", "O", "C", "C", "Au", "S", "H", "H", "H", "H", ...
[ [ 0.54673844, -1.59501574, 2.59893213 ], [ 0.79792027, -1.38589048, 3.76766873 ], [ 1.25491846, -2.02207481, 6.05173043 ], [ 1.07757926, -1.08102176, 5.09589523 ], [ 1.75260098, -1.42693571, 8.53868622 ], [ 1.52393367, -1.703705...
null
null
null
null
null
null
null
null
null
null
null
null
10.619516
3.566352
23.471912
70.841858
phonon
094d17e2456834bfed9301b677170988
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][Ring1][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1]frag_28][Branch]
2.816667
null
null
0.773444
[ "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" ]
[ [ -1.74785767947671, 0.777175182911642, 3.5795067774967264 ], [ -1.7052645111508031, 0.1436263636873073, 2.5411119843735466 ], [ -6.797497327812057, -1.0694934657636157, 7.178295511696352 ], [ -6.7957699807852965, -0.3453016436245115, 8.39270756113459 ],...
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).
0.218627
[ 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, 1.1924047361479284e-13, 4.762481099589155e-13, 1.0714752652837833e-12, 1.909707851924236e-12, 2.9740090598529e-12, 4.269722596317305e-12, 5.819629066844412e-12, 7.644889929436793e-12, 9.654628659039322e-12, 1.1908611249888956e-11, 1.4425776545534674e-11, 1.713179598183956e-11, 2.0139428...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0954863fd89b32187b879180f603331c
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][=N][Ring2][#Branch][:1frag_1]frag_55][#Branch]
2.816667
null
null
0.808476
[ "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" ]
[ [ -1.744201831664559, 0.765988687046452, 3.5836515838883205 ], [ -1.7004134863918254, 0.1328058938737973, 2.545074910474739 ], [ -6.80414428521083, -1.0793184524238517, 7.168553527600607 ], [ -6.805507078696062, -0.3551880230653192, 8.383004639858456 ], ...
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).
0.209154
[ 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, 1.3554550548373206e-13, 5.372146954715773e-13, 1.2180750115151073e-12, 2.1692923065502745e-12, 3.402978419886349e-12, 4.894459837423426e-12, 6.686427453383992e-12, 8.712948765254858e-12, 1.1080712736255549e-11, 1.3675444457406094e-11, 1.653771911080959e-11, 1.962086916551531e-11, 2.3090...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
095b7005e5ac8edad3a06c88dac830c9
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][Ring2][Ring2]
3.178653
null
null
1.37309
[ "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", ...
[ [ 2.591725905861156, 1.1912912677189251, 2.885620551207981 ], [ 1.4514367141917712, 1.0215424035250193, 2.497902239489733 ], [ 3.921534332938829, 1.3845627523319044, 3.3265080016109962 ], [ 5.001246995190478, 1.0803597162030805, 2.4442692205298515 ], [...
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).
0.113792
[ 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, 2.5430021586766993e-13, 1.0067499134694402e-12, 2.2672519243982503e-12, 4.0383937513488455e-12, 6.255167391000516e-12, 9.042178464313544e-12, 1.225132061771772e-11, 1.5998395316851877e-11, 2.0203054507117457e-11, 2.506771699939403e-11, 3.0243699905563304e-11, 3.606827336799512e-11, 4.22...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
09644781a084e5e67dc99f442cd0f808
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=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_65][C][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:4frag_56][Ring1]
3.904675
null
null
0.230089
[ "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" ]
[ [ -0.42102493, 0.79944779, 4.43472405 ], [ -0.05650892, 0.66218249, 3.14831163 ], [ 0.48155875, 1.14125955, 5.43451555 ], [ 1.26385912, 1.43984141, 6.31999418 ], [ 2.89771405, 2.06807113, 8.18968818 ], [ 2.12184391, 1.76951584, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.478379
2.106433
19.953465
54.089485
optomechanics
0968657a7f0a5f48535005c66d50f6b2
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(=NC1=NC([H])=C([H])C([H])=N1)C1=NC(C#N)=NC(OC(=O)C#CC([H])=C([H])C#CS[Au])=C1[H]
[:0frag_65][C][:1frag_41][Ring1][:1frag_65]frag_29][Ring2][:1frag_10]frag_44][Ring2][:3frag_37][C][:0frag_46][pop]frag_27][=Branch][:1frag_52][Ring1][:0frag_37][Ring1]
4.251525
null
null
0.164078
[ "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "N", "C", "C", "N", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.97042239, 0.50052317, 3.55734225 ], [ -1.97643748, 0.44242806, 2.34396367 ], [ -1.89095268, 0.55298098, 4.9430191 ], [ -2.96374041, 0.74634037, 5.74484964 ], [ -2.85659008, 0.79152991, 7.13024115 ], [ -2.75175094, 0.8294203...
null
null
null
null
null
null
null
null
null
null
null
null
8.00477
2.200588
18.457817
38.393661
optomechanics
096ab860f28d0807f71db35303c265dd
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])C([H])=C([H])S[Au])=C1[H]
[:1frag_41]frag_37][Branch][:1frag_41][C][:1frag_65]frag_6][Branch][Ring1][=Branch][:0frag_41][C][:0frag_65][C][:1frag_41][=N][Ring2][:2frag_53][Ring2]
4.445322
null
null
0.40058
[ "C", "C", "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", "H", "H" ]
[ [ 0.11228411, -0.37745515, 3.19796694 ], [ 0.14955512, -0.882371, 4.44360185 ], [ 0.12943007, -0.06922676, 5.61065424 ], [ 0.16149019, -0.57028534, 6.86842703 ], [ 0.13783369, 0.22622981, 8.00546991 ], [ 0.11548081, 0.91741095, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.135725
4.415887
19.220856
32.802479
optomechanics
096d0e47ac5a3d9a47885047fa617601
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(C#N)C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][C][:1frag_65][C][Ring2][:2frag_56][=Branch][C][:0frag_46][pop][Ring1]
4.005779
null
null
0.315536
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.09166081, -2.61701913, 3.71213683 ], [ 0.07078754, -2.03286362, 2.49705033 ], [ 0.04323615, -2.52759901, 6.15385751 ], [ 0.00586444, -1.91618833, 4.94508909 ], [ -0.02889291, -1.84038108, 7.35351157 ], [ -0.0850872, -1.24689...
null
null
null
null
null
null
null
null
null
null
null
null
9.121757
2.864471
20.022786
48.4563
phonon
0972f3873da3c05be19d044b5b1585e4
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][=C][Branch]
3.178653
null
null
1.388219
[ "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", ...
[ [ 2.5930953683689206, 1.192595555525804, 2.8838974337452785 ], [ 1.452602694294104, 1.0228586214916093, 2.49674779812172 ], [ 3.9228883822945955, 1.3857619635067133, 3.3248831571611066 ], [ 5.0028020869034, 1.0816858444979494, 2.442866319423647 ], [ ...
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).
0.112552
[ 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, 2.406683522176295e-13, 9.645049516004978e-13, 2.1723738259649128e-12, 3.772148392255925e-12, 6.308871394050675e-12, 8.781903156063198e-12, 1.1751041112395555e-11, 1.5395584113120364e-11, 1.9461919922858506e-11, 2.4114652982798468e-11, 2.8767443288613137e-11, 3.4616670641085534e-11, 4.04...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0985d0d0eb2763d36409034774aad3c6
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])C([H])=C([H])S[Au])=C1[H]
[:1frag_41]frag_37][C][:1frag_41][Branch][:0frag_65][Ring1][:1frag_41][N][C][Ring1][:0frag_65][Branch][:1frag_41]frag_19][Branch][Ring1][Ring1][:2frag_53][Branch]
4.445322
null
null
0.326184
[ "C", "C", "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", "H", "H" ]
[ [ 2.04682502, 0.08823978, 2.48271728 ], [ 3.15038374, 0.12709077, 3.25079207 ], [ 3.17616209, 0.12637705, 4.67875047 ], [ 2.09994435, 0.09352919, 5.50148242 ], [ 2.27696491, 0.09000237, 8.09989645 ], [ 2.21083166, 0.09289567, ...
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null
null
9.02984
3.595759
16.41452
35.009007
phonon
098803ae0612b848cb56eecfecbf650d
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][C][C][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][=C]
3.178653
null
null
1.405616
[ "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", ...
[ [ -2.3268056362665486, 1.6517528848907541, 2.8849344592097013 ], [ -1.6122404922475322, 0.7473342154508313, 2.496537425715164 ], [ -7.567345934516985, 6.962294453334903, 7.53930149969676 ], [ -7.305852305896335, 5.89195506624162, 8.425951109350926 ], [...
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).
0.111159
[ 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, 2.606681689075463e-13, 1.0454096355944076e-12, 2.3469318936181205e-12, 4.18516133207647e-12, 6.4382856684863654e-12, 9.221938317149903e-12, 1.278737359056148e-11, 1.6801641675168177e-11, 2.1307934583436605e-11, 2.6435902078514317e-11, 3.182903593468289e-11, 3.768607995113804e-11, 4.4161...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
098fb073586b87804351c65e77bc3400
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][Ring1][:7frag_64][O][:1frag_0][Ring2][#Branch][Ring1][:1frag_1]frag_15][=C]
2.816667
null
null
0.783521
[ "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" ]
[ [ -1.7423371127287755, 0.7742032598081999, 3.5833665287101177 ], [ -1.700547756394776, 0.1412789644269871, 2.544550297890351 ], [ -6.792366855315975, -1.0723888269832473, 7.181247166555276 ], [ -6.791838751101539, -0.3470107140300805, 8.394948213415026 ]...
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).
0.215816
[ 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, 1.2806001105456627e-13, 5.115096714247702e-13, 1.1496625049525755e-12, 2.0450750468081758e-12, 3.18884068456482e-12, 4.594693549242468e-12, 6.244733896654253e-12, 8.149370935017775e-12, 1.0349539801557395e-11, 1.2784269302901219e-11, 1.553104519991244e-11, 1.846831021445894e-11, 2.16485...
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