Datasets:
blaschma
/
NMO_Baseline_Relevant_Candidates

Dataset card Data Studio Files
xet
 Community
1
task
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3 values
hash
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32
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⌀
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⌀
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phonon
0014d57a0e88915f7c157ebde773b610
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][N][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch][Ring1]
3.178653
null
null
1.364906
[ "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", ...
[ [ 2.592031952163969, 1.1910056670735165, 2.8855094031606745 ], [ 1.4517263150026036, 1.0211891812377931, 2.4978790028880584 ], [ 3.921851404772814, 1.384294406263323, 3.326348556728942 ], [ 5.001572008069397, 1.0800313660904086, 2.444129631490208 ], [ ...
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).
0.114474
[ 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, 2.5223592203631184e-13, 1.01968650537132e-12, 2.265278893284761e-12, 3.9826722648961255e-12, 6.301529176938603e-12, 9.062441769236429e-12, 1.2334054784457482e-11, 1.6239619024527308e-11, 2.0290855801130547e-11, 2.5005992068671823e-11, 3.021416450366132e-11, 3.584369606679516e-11, 4.2367...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0014f79e49c0a174417adae2c4995664
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(F)=NC(F)=C1OC(=O)C#CC([H])=C([H])C#CC#CC([H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:2frag_37][Ring2][:0frag_16][pop][Branch][:0frag_16][pop][Ring2]
4.450074
null
null
0.463194
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "F", "F", "Au", "S", "H", "H", "H", "H", "H" ]
[ [ 1.02202787, 0.15515606, 3.14377858 ], [ 2.05740009, 0.54501634, 2.38119074 ], [ 1.10026625, 0.02818752, 5.74649895 ], [ 1.07974515, 0.09266579, 4.52925911 ], [ 1.16280227, -0.09752244, 8.30295077 ], [ 1.1343248, -0.03759335, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.933478
4.905118
20.178525
16.228127
optomechanics
00175d94f5977942c7dce87cc64c214f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][#Branch][Branch][=Branch][:0frag_41][Ring1][:1frag_65][N][:1frag_41][C][:1frag_65][Branch][:1frag_65][Ring1][:3frag_37][C][:0frag_20][pop][Ring2]
4.346847
null
null
0.168858
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.02226455, -1.16280418, 3.00464071 ], [ 0.02144112, -1.3004204, 4.34155904 ], [ 0.03083962, -2.71248861, 6.33760922 ], [ 0.03313887, -2.56642697, 4.9920697 ], [ 0.04116933, -3.94895939, 6.9715669 ], [ 0.04976207, -5.02770507,...
null
null
null
null
null
null
null
null
null
null
null
null
8.080807
1.723465
17.461998
70.025453
optomechanics
00245d7319ca0bb553f022b41893915b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring2][:0frag_65][Ring1][:0frag_41][C][:1frag_65][C][Ring1][C][Ring2][C][Ring2][Ring2][Branch][:1frag_41][Ring2][Ring1][:2frag_56][Branch]
3.882566
null
null
0.30454
[ "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" ]
[ [ -0.61024169, 2.47243363, 1.96471938 ], [ -0.8133517, 3.27465304, 3.02586787 ], [ -0.55805768, 2.44229834, 5.48232572 ], [ -0.68044475, 2.84460023, 4.34313422 ], [ -0.06171331, 0.70192362, 7.06752816 ], [ -0.41977001, 1.9781365...
null
null
null
null
null
null
null
null
null
null
null
null
8.99828
2.654405
21.464858
45.505863
optomechanics
0024ba74e5065b870cc7a557ee2f5bd3
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])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][=N][#Branch][#Branch][C][:1frag_41][=N][:1frag_65][=N][:0frag_41][Branch][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Ring2]
4.316857
null
null
0.275922
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.36249374, 2.0095022, 2.1154133 ], [ -1.82325974, 2.6372029, 3.21261492 ], [ -1.52961691, 2.25118309, 4.55140909 ], [ -2.00642884, 2.90249522, 5.63644536 ], [ -1.71964278, 2.51896849, 6.94152025 ], [ -1.47714689, 2.19204905,...
null
null
null
null
null
null
null
null
null
null
null
null
9.021577
2.905734
19.175972
46.664266
phonon
0026c37e52edfcb8af4e554856e1562a
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]frag_28][#Branch]
2.816667
null
null
0.84993
[ "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" ]
[ [ -1.7518526431779575, 0.7815493896823741, 3.5768487583082744 ], [ -1.7088759354220417, 0.14784659304692158, 2.538551512077879 ], [ -6.8059042446522415, -1.0626487463014647, 7.170290963263506 ], [ -6.805668944519537, -0.33778669739642586, 8.384301495382505...
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).
0.198953
[ 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, 1.3367583949486228e-13, 5.346729461085109e-13, 1.3134196421432653e-12, 2.1487763825212003e-12, 3.2171600453101412e-12, 4.669101910659279e-12, 6.533838574351858e-12, 8.554244985969905e-12, 1.082456520251629e-11, 1.3386086510080997e-11, 1.6182945608567145e-11, 1.9269605008864765e-11, 2.26...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0039061dd3404dfbd39f3092c0d8d21e
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(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_65][C][:1frag_41][Ring2][:2frag_56][Ring2][:0frag_46][pop][=Branch][Ring1]
4.01667
null
null
0.245228
[ "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" ]
[ [ 0.91489592, 0.99639061, 3.02278424 ], [ 1.5933849, 1.75374593, 2.14273656 ], [ 1.1352653, 1.22976474, 5.60940293 ], [ 1.04290745, 1.13157865, 4.39713342 ], [ 1.24077742, 1.34453356, 6.93966295 ], [ 1.33344851, 1.447245, 8....
null
null
null
null
null
null
null
null
null
null
null
null
8.536829
2.234326
19.635875
52.512648
optomechanics
003ff6c4aacbc37f2e3550f2763e913c
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(=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N(C(=O)N([H])C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:0frag_41][C][:2frag_56][Branch][:2frag_7][Ring1]
3.509857
null
null
0.320458
[ "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", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.32953156, -0.68164825, 3.1339443 ], [ -0.14328587, -1.17500971, 4.37015397 ], [ -0.57478636, -1.24517774, 6.78532127 ], [ -0.83030598, -0.73447901, 5.54878476 ], [ -1.84539079, 0.3614654, 5.40730397 ], [ 0.69000315, -2.7162...
null
null
null
null
null
null
null
null
null
null
null
null
8.945506
3.371749
20.903199
24.403095
optomechanics
0042911f58a99cfcf0045ed18825a64e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C(=O)N([H])C([H])([H])[H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[Ring2][:1frag_41][Ring1][:0frag_41][Ring2][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][Ring1][Ring2][Ring1][:0frag_41][C][:2frag_56][=Branch][Ring2][C][:2frag_7][Ring1][N]
3.893967
null
null
0.27306
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.46098399, -1.94935596, 2.49265372 ], [ -0.30704895, -1.05661788, 3.13931068 ], [ -1.44023025, -0.26466495, 5.15615004 ], [ -0.66449174, -1.1687431, 4.51104521 ], [ -1.78636001, -0.37982585, 6.4960925 ], [ -2.09618522, -0.474...
null
null
null
null
null
null
null
null
null
null
null
null
10.04841
3.24588
19.21109
84.890576
phonon
00457873ea2291a50a8bda6686230279
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][=C][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1]frag_28][Branch]
2.816667
null
null
0.794861
[ "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" ]
[ [ -1.7319517232963992, 0.7549206404709701, 3.5917080187153982 ], [ -1.688449270613896, 0.12097071987442191, 2.5535858130409195 ], [ -6.791465134957271, -1.0876162214374012, 7.178671291952553 ], [ -6.7926689664107505, -0.3625290280427082, 8.39255402224975 ...
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).
0.212736
[ 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, 1.3268548857293255e-13, 5.307558862896467e-13, 1.1935630435389033e-12, 2.1212922911295617e-12, 3.3112202216245556e-12, 4.762548862224936e-12, 6.520114743252536e-12, 8.490137412553445e-12, 1.0744225821535114e-11, 1.3257934680654948e-11, 1.6048192288953267e-11, 1.9083205501924105e-11, 2.2...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0048633466defe3fe0b76bc7bb5ac947
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(C([H])=C([H])S[Au])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:0frag_65][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch]
4.018694
null
null
0.257991
[ "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" ]
[ [ 0.34124353, 2.08122809, 2.41036589 ], [ 0.15926984, 0.98870521, 3.17086413 ], [ -0.04102851, -0.22542717, 5.2434309 ], [ 0.15318333, 0.96031531, 4.60114474 ], [ 0.36110009, 2.22987613, 5.36581813 ], [ -0.09093031, -0.55095257,...
null
null
null
null
null
null
null
null
null
null
null
null
8.982289
2.352196
19.208244
73.104742
optomechanics
004ec57b2b5939729ec822abc6915dc4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][C][:1frag_41][Branch][:1frag_65][C][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][C][Ring1][:1frag_65][C][:3frag_37][Ring1]
4.292165
null
null
0.155629
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.20348371, -0.90118896, 3.08256085 ], [ 0.03752955, -1.01843765, 4.39790739 ], [ -0.28998754, -2.18542777, 5.14896762 ], [ -0.02717794, -2.33434428, 6.468966 ], [ 0.5825843, -1.35813972, 7.25220588 ], [ 1.1182894, -0.5120736...
null
null
null
null
null
null
null
null
null
null
null
null
8.254378
2.117099
18.775244
49.722855
optomechanics
004f54269256020eab657d40c01b0afa
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])S[Au])=C([H])C(=O)ON1C2=NC(=O)N([H])C(=O)C2=NC2=C([H])C(Cl)=C([H])C([H])=C21
[:1frag_41][C][:1frag_41][C][:1frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_10][Ring1][:0frag_56][Branch][:0frag_20][pop][=Branch]
3.991617
null
null
0.177119
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.07376443, -1.05198675, 2.84928145 ], [ 1.76432281, -1.66128483, 3.83086608 ], [ 1.35545938, -1.6383737, 5.19150392 ], [ 2.04051046, -2.25362529, 6.18652746 ], [ 1.63729081, -2.22837732, 7.51103399 ], [ 1.2894789, -2.21006182...
null
null
null
null
null
null
null
null
null
null
null
null
8.855719
2.17442
20.709407
65.836241
optomechanics
0056bce4f0b078504983cc1ba18ee978
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:0frag_41][N][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Branch][:0frag_41][Ring1][:1frag_65][C][:5frag_57][Ring1]
3.93836
null
null
0.183617
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.29397962, -0.07108824, 3.43750707 ], [ 2.21862593, -0.24471752, 2.47150899 ], [ -0.10306745, 0.1466756, 3.30557084 ], [ -0.95728427, 0.30185355, 4.34665597 ], [ -0.25059917, 0.23630948, 6.85452891 ], [ -0.57093367, 0.266696,...
null
null
null
null
null
null
null
null
null
null
null
null
8.925246
2.214755
21.010915
65.60416
phonon
00572e5df29fc9bdd92943b7a3cda8b7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][Branch]
3.178653
null
null
1.345673
[ "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", ...
[ [ 2.5930080052133713, 1.200115118169928, 2.8811004309219155 ], [ 1.4525553073756727, 1.0303795119180685, 2.4938322390006293 ], [ 3.922581750657401, 1.3932176117817907, 3.322780451782436 ], [ 5.00301045711161, 1.0893443619538343, 2.4413176610982252 ], [...
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).
0.11611
[ 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, 2.568001421319327e-13, 1.027378160843584e-12, 2.3140643047592224e-12, 4.086999835783978e-12, 6.399278242724682e-12, 9.179096718825441e-12, 1.2471091867527484e-11, 1.630248019912628e-11, 2.058023716722257e-11, 2.544549987382183e-11, 3.0576950693639304e-11, 3.66410617125279e-11, 4.2827463...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
005a6187e62f40b35b5d00b23cef4b85
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N(C2=C([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_53][Ring1][:1frag_54][Ring1]
4.277087
null
null
0.184987
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.28255785, -0.00974544, 3.20606962 ], [ -0.57518632, 0.29559026, 4.48129124 ], [ 0.15421239, -1.19729288, 6.4907447 ], [ -0.18269318, -0.50613934, 5.55044494 ], [ 0.54741261, -1.99982798, 7.55677087 ], [ 0.2783821, -1.732282...
null
null
null
null
null
null
null
null
null
null
null
null
8.105672
1.921113
17.164494
62.115979
optomechanics
00601304fe0347b26fa9987f1c45c5f5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:0frag_41]frag_37][Ring2][:1frag_41]frag_24][=Branch][:0frag_41][Ring1][:1frag_65][Branch][:1frag_41][C][:0frag_65][C][Ring2][:0frag_65][Branch][C][:5frag_57][Branch]
3.97866
null
null
0.238788
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.17426141, 0.24735615, 4.52141394 ], [ 0.05768508, 0.00027538, 3.22062106 ], [ 0.50898194, -0.44140963, 5.56422402 ], [ 0.3414212, -0.26112122, 6.89879388 ], [ -0.65802015, 0.77021744, 8.86832966 ], [ -0.55081004, 0.65245792...
null
null
null
null
null
null
null
null
null
null
null
null
9.042507
2.240125
21.390824
68.598169
optomechanics
00641bdf38ab60788d1860eb62ef2e8e
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#CS[Au])=C1[H]
[:1frag_65][C][:1frag_41][N][:1frag_65][Branch][Branch][:0frag_41]frag_6][Branch][:1frag_65]frag_38][Branch][:1frag_41][Branch][Ring2][=Branch][C][Ring1][:2frag_53][Branch]
4.496777
null
null
0.1756
[ "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" ]
[ [ -1.112978, 1.24077418, 2.61501348 ], [ -1.91242189, 2.08349151, 2.96544233 ], [ -2.84325368, 3.05912245, 3.31305134 ], [ -3.13733218, 3.38865999, 4.59278338 ], [ -2.53219178, 2.781037, 5.68854599 ], [ -1.99512491, 2.24159866, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.345951
1.891267
17.878002
72.588365
phonon
0066c0c0aed30446702ee968796b142e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C(C#CS[Au])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C([H])C([H])=C21
[:0frag_65][#Branch][:5frag_64][=N][:6frag_12][N][:0frag_38]frag_38][pop][N][:0frag_65][C]
3.178653
null
null
1.416351
[ "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", ...
[ [ -2.329554195274985, 1.6491950164892695, 2.884557874012012 ], [ -1.615297302768353, 0.7448419097251487, 2.4954528552544413 ], [ -7.56427061148398, 6.958762558330458, 7.546546992539765 ], [ -7.302143768683591, 5.887941710756529, 8.432421764621601 ], [ ...
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).
0.110316
[ 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, 2.515672403464314e-13, 9.380007621323516e-13, 2.2442082914242434e-12, 4.023966056199146e-12, 6.377631495829705e-12, 8.722272210048843e-11, 1.232820442953475e-11, 1.6112257361644566e-11, 2.0374880602136436e-11, 2.5219231217232796e-11, 3.0393482869373045e-11, 3.605319862098888e-11, 4.2587...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
006730995929a023e4f8113ef44a680e
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(OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:1frag_65]frag_56][Branch][:1frag_41][N][:1frag_65][C][:1frag_10]frag_39][Branch][:2frag_53][Ring2]
4.389539
null
null
0.362311
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.89851262, -1.24980052, 2.24453016 ], [ -1.02145226, -0.66692208, 3.08055686 ], [ -1.13270878, -0.73666014, 4.46381724 ], [ -1.20677411, -0.78262049, 5.67626768 ], [ -1.29104669, -0.83560024, 7.05941258 ], [ -2.28005046, -1....
null
null
null
null
null
null
null
null
null
null
null
null
8.568967
3.754443
16.680364
19.688288
optomechanics
007d9e745e520d540901d425f2d73193
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][C][:0frag_65][Ring1][:1frag_65][C][:1frag_41][Ring2][Ring2][Ring2][Ring2][Ring2][Ring2][:1frag_41][Ring2][Ring1][C][C][Ring2][C][:2frag_56][=Branch][C]
3.818774
null
null
0.341632
[ "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" ]
[ [ 2.25720188, -0.64434669, 2.20221447 ], [ 3.40405666, -0.96658916, 2.82652474 ], [ 3.62894264, -1.04020304, 5.42370684 ], [ 3.5160712, -1.00411524, 4.21025022 ], [ 3.75414429, -1.07791057, 6.75772025 ], [ 3.86823703, -1.1107853...
null
null
null
null
null
null
null
null
null
null
null
null
9.34452
3.041274
21.806829
42.52511
phonon
007dfee9a919ee0edee8f0a12968247a
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][O][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][=N][Ring2]
2.816667
null
null
0.778284
[ "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" ]
[ [ -1.7320164898956008, 0.7499171405200595, 3.592645321455954 ], [ -1.6871332252024593, 0.11594260900070198, 2.5546048380827076 ], [ -6.793425882416399, -1.0921200272924054, 7.177471507635972 ], [ -6.795303113897648, -0.3667491380970852, 8.391183615698615 ...
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).
0.217268
[ 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, 1.4301495372074507e-13, 5.739481155966897e-13, 1.2894958538456347e-12, 2.288116527845996e-12, 3.571805828536667e-12, 5.144296013476213e-12, 7.042214467817276e-12, 9.147756337146706e-12, 1.1639239919092326e-11, 1.4414505179749515e-11, 1.7337372856807143e-11, 2.0630259653375838e-11, 2.427...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
007e221ea3688376a13d4800da02c573
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(=C1[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][#Branch][Ring2]
3.915594
null
null
0.460915
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.26270492, -2.53844502, 3.53812327 ], [ -0.80978925, -1.62040313, 2.66472584 ], [ -1.63317374, -3.2923753, 5.8342253 ], [ -1.18110312, -2.37262396, 4.94738607 ], [ -1.54869946, -3.12421092, 7.20915267 ], [ -1.47486581, -2.97...
null
null
null
null
null
null
null
null
null
null
null
null
9.9557
4.234775
19.982945
30.377405
optomechanics
0083e3e1645a0b62229eac576a38a6cf
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(C([H])([H])C([H])([H])[H])C(OC(=O)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][:1frag_65][Ring1][:1frag_10][C][:2frag_53][Ring1][:1frag_8][pop]frag_45][Ring1]
4.130706
null
null
0.020205
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "N", "C", "C", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.91978281, 1.0580956, 2.87573687 ], [ -0.02404944, 0.20564971, 3.31529569 ], [ 0.16647848, 0.53336241, 5.7764298 ], [ -0.37768157, -0.04116803, 4.67299965 ], [ 0.23446903, 0.69218431, 8.25905331 ], [ -0.25460443, 0.19871973, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.731559
4.00696
18.19911
36.743078
optomechanics
008ab040f7074288351df0e6f8d95a81
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(F)C(C2=C(C#CC([H])=C([H])C([H])=C(C#CC#CS[Au])C([H])([H])[H])C([H])=C3C(=C2[H])N=C2C(=O)N([H])C(=O)N=C2N3[H])=C([H])C([H])=C1[H]
[:0frag_65][=Branch][:0frag_65][#Branch][:1frag_50][C][:1frag_41][Ring2][:1frag_65][#Branch][:2frag_56]frag_27][C][:1frag_0][Ring1][:0frag_16][pop][Ring1][:1frag_10][Ring1]
3.989821
null
null
0.153105
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "F", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ 0.10110923, -0.37793088, 4.08439073 ], [ 0.17928615, -0.85889309, 2.96756206 ], [ -0.084874, 0.74806484, 6.37658616 ], [ 0.00404369, 0.21310525, 5.2844747 ], [ -0.40295376, 2.66999603, 7.72796272 ], [ -0.1830144, 1.32670182, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.461709
1.878479
18.189008
188.730479
phonon
008b4eabbaf43802f4d4306e58a25da4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_55][Ring1][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_55][=Branch]
2.816667
null
null
0.77847
[ "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" ]
[ [ -1.7320175422912845, 0.7499164801336531, 3.5926448525895793 ], [ -1.6871339310497795, 0.11594197069623052, 2.5546043763725512 ], [ -6.793427357492399, -1.092119997980325, 7.177471075651765 ], [ -6.795304413294095, -0.3667491752206545, 8.391183226958832 ...
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).
0.217216
[ 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, 1.435794571343768e-13, 5.746964861462478e-13, 1.2921209241456566e-12, 2.297714535998141e-12, 3.587588342721104e-12, 5.1672771964050845e-12, 7.0333994704741e-12, 9.146672134974221e-12, 1.1578553220370491e-11, 1.4373526674438253e-11, 1.7257617210275633e-11, 2.0575065956540683e-11, 2.42313...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
008d7dc38e91552924d52f8d63720e20
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#CC([H])=C([H])C([H])([H])C([H])([H])S[Au]
[:0frag_8][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Branch]
3.932076
null
null
0.183466
[ "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", ...
[ [ -2.68710882, 2.92804961, 2.41618231 ], [ -1.60039487, 2.38620226, 1.48891472 ], [ -2.45371579, 2.52039765, 3.82979821 ], [ -2.35310114, 3.37828413, 4.84924418 ], [ -2.13392414, 2.97550407, 6.17176492 ], [ -1.94514009, 2.641628...
null
null
null
null
null
null
null
null
null
null
null
null
8.860213
2.208352
25.670726
41.747154
optomechanics
008dd77e89e1b80e80e713c21ae93f1e
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(C#N)C2=C1[H])=C([H])C1=C([H])C([H])=C([H])N=C1C([H])=C([H])C([H])=C(C([H])=C([H])S[Au])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:1frag_41][Ring1][:0frag_6][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][#Branch]
4.024276
null
null
0.050881
[ "C", "C", "C", "C", "C", "C", "C", "N", "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", ...
[ [ 0.33274648, -1.34795203, 2.90994021 ], [ 0.75761797, -1.65270249, 4.14767404 ], [ 0.56059041, -2.82919561, 6.30344152 ], [ 0.10172332, -2.55375875, 5.04960008 ], [ -1.16220199, -3.21621566, 4.5836637 ], [ 1.73889494, -2.321537...
null
null
null
null
null
null
null
null
null
null
null
null
8.181423
1.716575
22.834261
45.00618
optomechanics
0091ae3ddb642bd9ff9567fcc369459d
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([H])C([H])=C(C2=C3N=C4C(=O)N([H])C(=O)N=C4N([H])C3=C(C#N)C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C2[H])C([H])=C1[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:0frag_41][C][:0frag_65][Ring1][:2frag_56][#Branch][:0frag_46][pop][Branch][:3frag_0][Branch][:1frag_65][#Branch]
4.155676
null
null
0.158791
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.19450283, -0.2339635, 3.20287437 ], [ 0.40746693, -0.65742892, 4.46176582 ], [ 0.0999619, 0.12390138, 5.570779 ], [ -0.16758703, 0.80228421, 6.54372516 ], [ -0.29849787, 1.21174151, 8.93885176 ], [ -0.48093284, 1.58648301, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.106601
1.58126
23.542138
107.624362
optomechanics
0092326c6995b6824d4d075d278cef5e
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(N([H])[H])C(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C(C#CC([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][=Branch][:1frag_50][Ring1][:1frag_50][Ring1][:0frag_65][#Branch][:1frag_50][Ring1][:1frag_65][Branch][:2frag_56][Ring1][:0frag_17][pop][#Branch][:0frag_46][pop][#Branch]
4.423089
null
null
0.295114
[ "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", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.39118707, -2.0841206, 2.42804927 ], [ -0.55466396, -2.59435787, 3.65963569 ], [ -1.14299979, -4.43969566, 5.19559059 ], [ -1.10508521, -3.88727676, 3.95341267 ], [ -1.74063508, -4.63605229, 2.81554812 ], [ -1.01741611, -4.5...
null
null
null
null
null
null
null
null
null
null
null
null
10.03611
3.227372
23.642208
56.358078
phonon
0094a67cd7517941e8370ef8df1202e0
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]frag_55][#Branch]
2.816667
null
null
0.80556
[ "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" ]
[ [ -1.745310601351596, 0.7512552235591554, 3.5861021333017242 ], [ -1.6989253595869536, 0.12002998932665983, 2.5464624230704453 ], [ -6.81766230746341, -1.0880996037807147, 7.156822126731856 ], [ -6.822064438244358, -0.36340096166487207, 8.370921875294215 ...
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).
0.209911
[ 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, 1.3835506633592953e-13, 5.537335455614578e-13, 1.2478209654789851e-12, 2.2257074655529507e-12, 3.4664682149049275e-12, 5.010943049388317e-12, 6.870535390612886e-12, 8.953626902397094e-12, 1.1337096192387541e-11, 1.3978710550199835e-11, 1.6944896874537818e-11, 2.0062515884711196e-11, 2.3...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
009735c286f65b102e594284450c0a36
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][C][=Branch][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:3frag_37][Ring2]
4.071727
null
null
0.266446
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.15548329, -1.36216957, 2.6806048 ], [ 1.44351096, -1.67106347, 3.9569209 ], [ 2.38755101, -2.6792922, 4.30436085 ], [ 2.74633149, -3.05579725, 5.55765976 ], [ 2.24808343, -2.51903675, 6.77562421 ], [ 2.66803839, -2.945803, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.726798
3.360051
17.031863
30.654387
optomechanics
00a4beccbfda6f7af3a077b5a2393cda
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC2=C(N=C(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])N([H])C2=O)N1[H]
[:0frag_41][C][:1frag_41][Ring1][Ring1][Ring1][:1frag_41][Ring2][:0frag_65][Ring1][:1frag_65][C][Ring2][C][Ring2][Ring2][Ring1][Ring2][:0frag_41][Ring1][:2frag_35][Ring2]
4.395778
null
null
0.184488
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.13286622, -0.47464855, 3.28237626 ], [ 1.16150248, -1.15147904, 2.75170006 ], [ -0.22641568, -0.40775209, 4.66822961 ], [ -0.01912923, -1.33200994, 5.6357251 ], [ 0.46326411, -2.65919887, 5.44964618 ], [ 0.76332023, -3.50267...
null
null
null
null
null
null
null
null
null
null
null
null
8.106142
2.603336
19.533746
26.279375
phonon
00bb7d6a279fd17003d884bd85656770
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=N][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_15][Branch]
2.816667
null
null
0.784913
[ "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" ]
[ [ -1.738580023854171, 0.7678587900744477, 3.5863219812661713 ], [ -1.6961685016601815, 0.13461761504417857, 2.547727424646009 ], [ -6.789822232642796, -1.0770802712549792, 7.183768188122567 ], [ -6.789364978953311, -0.35143819589960495, 8.397310416434674 ...
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).
0.215433
[ 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, 1.3259890147693243e-13, 5.326549748149723e-13, 1.1990725252986056e-12, 1.9588386902108512e-12, 3.3822163819641204e-12, 4.841500898106199e-12, 6.570344095180314e-12, 8.56870043669522e-12, 1.0854608011034994e-11, 1.3438648631403094e-11, 1.627520340719002e-11, 1.9390499622629065e-11, 2.263...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
00bdecfc84cb64fd9d6531a1cff4760e
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#CC1=C(C#N)C([H])=C2N=C3C(=O)N(N([H])[H])C(=O)N=C3N([H])C2=C1[H])=NC([H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_52][C][:1frag_65][Ring1][:1frag_41][C][:0frag_65][C][:1frag_65][C][:2frag_56][Branch][:0frag_17][pop][Branch][:0frag_46][pop][=Branch]
4.499201
null
null
0.231165
[ "C", "C", "C", "N", "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.81574096, 0.03300681, 3.45493154 ], [ -1.87017505, 0.43099545, 2.5799454 ], [ -2.03604918, 0.93720194, 5.4487449 ], [ -2.68115956, 0.0412182, 4.79927245 ], [ -1.826357, 0.81694883, 6.82146214 ], [ -1.62439945, 0.73569046, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.270853
2.491907
25.095204
48.779604
phonon
00c16d9270abe38e15c88c11ebc8ba43
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][Ring2][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O][=Branch]
3.178653
null
null
1.370908
[ "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", ...
[ [ -2.3286102259453387, 1.6500559711358114, 2.8844362972580786 ], [ -1.6139833468076803, 0.7457710368889685, 2.4958478370911537 ], [ -7.567225194473312, 6.962221287227915, 7.539170939264177 ], [ -7.3056018077648766, 5.89206928596998, 8.426008207849547 ], ...
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).
0.113973
[ 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, 2.4207182482485767e-13, 9.699059047227343e-13, 2.181974436202272e-12, 3.873369940760041e-12, 6.034272040378319e-12, 8.683410761267663e-12, 1.1862300204612541e-11, 1.546133186758336e-11, 1.951404315914118e-11, 2.420345868170415e-11, 2.912556654188769e-11, 3.4588224645526466e-11, 4.052843...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
00ccc53d09c394cb14e4ae9d805276d0
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])S[Au])=C1[H]
[:1frag_41][Branch][:1frag_41][Ring1][=Branch][:1frag_65][C][Ring1][:1frag_41][N][=Branch][=Branch][:1frag_41][Branch][:3frag_37][C][:0frag_20][pop][Ring1]
4.053927
null
null
0.317772
[ "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" ]
[ [ -0.88174309, 2.3125417, 2.0232446 ], [ -0.36001019, 1.49192819, 2.94977492 ], [ -0.3455229, 1.78205346, 4.3422445 ], [ 0.15228641, 0.93809431, 5.27714537 ], [ 0.12496673, 1.21855306, 6.63742464 ], [ 0.07791148, 1.45615178, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.982511
3.983341
17.077371
22.085191
optomechanics
00d68e7e790273987bd8de71e21b3af2
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])C#CS[Au])=C([H])C([H])=N1
[:1frag_65]frag_19][Branch][C][:1frag_41][=N][:1frag_65][N][Ring1][=Branch][:0frag_41]frag_12][C][Branch][:1frag_65][N][:1frag_41][Branch][:3frag_37][Ring2]
4.37015
null
null
0.274165
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.09560913, -1.81192674, 2.26201301 ], [ 1.1198248, -1.85070745, 3.4742855 ], [ 1.11247661, -1.83757278, 4.86655157 ], [ 1.69006577, -2.79986435, 5.62072413 ], [ 1.67579589, -2.77622908, 7.01153667 ], [ 1.66731091, -2.76285817...
null
null
null
null
null
null
null
null
null
null
null
null
8.134775
2.821501
19.355459
22.657848
phonon
00db16f17312b70cef391c84f7628f45
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][#Branch][Ring2][:1frag_1][O]
2.816667
null
null
0.752854
[ "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" ]
[ [ -1.7211194593672603, 0.7432995134052995, 3.599409783704403 ], [ -1.6775388224824623, 0.10949518076576938, 2.561198051330189 ], [ -6.779863835937418, -1.0975956489026455, 7.188123644556851 ], [ -6.781861718569431, -0.3707369282904764, 8.400940351184792 ...
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).
0.224607
[ 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, 1.3909647088652943e-13, 5.551462067820978e-13, 1.251322830075896e-12, 2.2272895333630416e-12, 3.4858088637790274e-12, 5.019957106250361e-12, 6.833656036875357e-12, 8.909502476062148e-12, 1.1267808734671814e-11, 1.3926523996510287e-11, 1.6891130855123393e-11, 2.0107885842501894e-11, 2.35...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
00e03afc677a026dfa685d993d3446d5
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=C2C(=C([H])C(Cl)=C1C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:2frag_56][#Branch][:0frag_2][pop][Ring2][:0frag_20][pop][Ring2]
4.36023
null
null
0.339105
[ "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", "O", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.3231291, -0.94559317, 3.06521269 ], [ 0.5822245, -1.65386742, 4.17901104 ], [ 0.69240892, -2.01042437, 6.56063642 ], [ 0.38655597, -1.188105, 5.51735881 ], [ -0.14854142, 0.1906551, 5.75070398 ], [ 0.54688522, -1.66889588, ...
null
null
null
null
null
null
null
null
null
null
null
null
11.472348
4.725025
23.609083
53.540796
optomechanics
00e90cc3b6c0451c391dfaad1b237ca5
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])C#CC1=C(C#N)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:2frag_56][Ring1][:0frag_46][pop][Branch][:0frag_46][pop][=Branch]
4.450941
null
null
0.34506
[ "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", "H" ]
[ [ -2.49914107, 2.49395208, 2.83873032 ], [ -1.66226721, 1.64651859, 2.21077372 ], [ -2.57987592, 2.57498457, 4.22115601 ], [ -2.66197758, 2.65933163, 5.43553535 ], [ -2.82151448, 2.83071837, 7.98528879 ], [ -2.74823097, 2.750550...
null
null
null
null
null
null
null
null
null
null
null
null
10.341498
3.655248
22.392194
56.41813
optomechanics
00f7c83513605a7a16931143ad05b03f
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][:1frag_41][Ring1][:1frag_65][Branch][:1frag_41][C][=Branch][Branch][:1frag_65][Branch][:3frag_37][Ring1][:0frag_20][pop][N]
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
phonon
010170b65356e31dbcfd875b23e2ca07
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
0.800507
[ "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" ]
[ [ -1.751367051006558, 0.7738280648469584, 3.57837359726549 ], [ -1.707722549814447, 0.14091906126233192, 2.53962278584525 ], [ -6.8089032170729755, -1.073373202585154, 7.165756437395599 ], [ -6.808968161497867, -0.35049774444334647, 8.380958552894281 ], ...
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).
0.211236
[ 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, 1.3000208819603093e-13, 5.197367601399161e-13, 1.167393764121838e-12, 2.0764540260842512e-12, 3.2625796595603385e-12, 4.613667954622702e-12, 6.367696734482786e-12, 8.323680286692614e-12, 1.0527111300728809e-11, 1.3017783899449409e-11, 1.5740438466527173e-11, 1.871220713101085e-11, 2.195...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
010e8732823ffce03469490367dba7d6
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][#Branch][Ring1]
3.178653
null
null
1.366734
[ "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", ...
[ [ 2.591979758134637, 1.1910106235276556, 2.885546608506363 ], [ 1.4516792718345408, 1.021289493558584, 2.4978601138543923 ], [ 3.921791191128246, 1.384314587100718, 3.3264032021553063 ], [ 5.001523713356676, 1.0800655882984893, 2.4441952658323998 ], [ ...
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).
0.114321
[ 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, 2.500672195357434e-13, 1.0036091966161842e-12, 2.2430592539618432e-12, 3.975657043159275e-12, 6.266208472244239e-12, 9.015767299391797e-12, 1.220725864142791e-11, 1.5995805374702243e-11, 2.0122334354333304e-11, 2.5058122243848402e-11, 3.001559070736626e-11, 3.604152740144251e-11, 4.2110...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
01142bb92cf40a78c1710cbd4b2faa82
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring1][:7frag_64][O][:1frag_0][Ring2][:1frag_1][=Branch]
2.816667
null
null
0.769766
[ "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" ]
[ [ -1.753128222167336, 0.7628478402900009, 3.579697153397947 ], [ -1.7081265796640637, 0.1323624559094544, 2.539542783995793 ], [ -6.810716692851228, -1.08568119296328, 7.1673902955491995 ], [ -6.810543374439679, -0.3632246699313713, 8.382839540194588 ], ...
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).
0.219672
[ 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, 1.374247802143555e-13, 5.499531494264354e-13, 1.240875132681174e-12, 2.206381778668831e-12, 3.442992852625837e-12, 4.972485530968518e-12, 6.731916239732794e-12, 8.776653015463154e-12, 1.1131626870275468e-11, 1.3747355684379237e-11, 1.6717821571532454e-11, 1.979871822044288e-11, 2.319642...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
011907574600ff99c29793e97d8fad0a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][Ring1][:0frag_46][pop][=Branch]
4.109288
null
null
0.186561
[ "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" ]
[ [ -1.47037304, 0.50025609, 4.26772323 ], [ -1.23837713, 0.4157268, 2.94233049 ], [ -0.78068146, 0.3157374, 6.60172331 ], [ -0.50957601, 0.22272967, 5.27660004 ], [ 0.13792777, 0.04797184, 7.59797042 ], [ 0.90800887, -0.177264, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.414567
1.82865
16.59814
94.560639
optomechanics
0124ab70d50eada058fb809e152fcb27
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(S[Au])=C([H])C([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N(C(=O)N([H])C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_41][Ring1][:1frag_41][C][:0frag_41][Ring1][:2frag_56][Branch][:2frag_7][Ring2]
3.521147
null
null
0.236927
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.76274947, 2.35543091, 3.80836352 ], [ 0.6262805, 1.83004815, 2.57472201 ], [ 0.23008105, 1.7638266, 4.98874548 ], [ 0.33601186, 2.23597256, 6.25566176 ], [ 1.16965437, 3.90946889, 7.89064682 ], [ 0.92192678, 3.480878, 6....
null
null
null
null
null
null
null
null
null
null
null
null
8.289683
2.501562
19.685656
33.24135
phonon
0127a0c9ffba825f0b769ef95c8deb9a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=C][:0frag_64][=N][:6frag_12][N][:0frag_38]frag_38][pop][N][:0frag_65][C]
3.178653
null
null
1.364164
[ "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", ...
[ [ 2.59197421181939, 1.191002565309867, 2.8855542402181276 ], [ 1.4516740845185383, 1.021294219426392, 2.4978611259558194 ], [ 3.921784787350137, 1.3843093183999897, 3.3264124900759846 ], [ 5.001518093040873, 1.0800619185482752, 2.4442048911584764 ], [ ...
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).
0.114537
[ 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, 2.5548942302056066e-13, 1.0005780926025665e-12, 2.247117639533891e-12, 3.988003070137802e-12, 6.20367819614831e-12, 9.00628009670168e-12, 1.2178519477601402e-11, 1.5897597474556768e-11, 2.013561192781843e-11, 2.487391022321095e-11, 3.026488087920498e-11, 3.6029623728950355e-11, 4.229280...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
012d9b4469a2b6b3ac8bcd64c79e6361
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#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:0frag_41][Branch][:0frag_65][C][:0frag_41][N][:1frag_65][Ring1][:0frag_41][C][:1frag_41][C][C][:2frag_53][C][C]
4.456415
null
null
0.255158
[ "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" ]
[ [ -0.24963899, -0.65100189, 3.14510098 ], [ -0.71027985, -0.94956202, 4.37246456 ], [ -0.3749317, -1.12709989, 6.78790242 ], [ 0.08288265, -0.83326607, 5.54765816 ], [ 1.07168759, -0.91283352, 8.94264508 ], [ 0.40193921, -1.0105...
null
null
null
null
null
null
null
null
null
null
null
null
9.801232
3.679774
17.463494
56.520371
optomechanics
013019e286222106822ab173fcd934cb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]ON1C(=O)N=C2C(=NC3=C(C([H])=O)C([H])=C(C([H])=C([H])C#CC([H])=C(C#CS[Au])C([H])([H])[H])C([H])=C3N2C#N)C1=O
[:0frag_65][Ring1][:1frag_50][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:2frag_56][Branch][:0frag_4][pop][Ring1][:0frag_46][pop][=Branch][:0frag_2][pop][#Branch]
4.438898
null
null
0.136337
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "N", "C", "O", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.92079169, -2.34025091, 2.74084628 ], [ 1.66295471, -2.06476908, 1.58628819 ], [ 1.59117085, -1.8298236, 5.04861142 ], [ 2.17529231, -2.59889066, 4.08782669 ], [ 3.09575843, -3.7351581, 4.39884672 ], [ 1.78610957, -2.00753338...
null
null
null
null
null
null
null
null
null
null
null
null
8.161097
1.499467
14.375254
135.609059
phonon
013318dbe440d096f8b28e6d33b0bf4b
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]frag_39][#Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch]
3.178653
null
null
1.367116
[ "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", ...
[ [ 2.5920196574781804, 1.1910112381950317, 2.8855164907404562 ], [ 1.4517155830541246, 1.0212122177427134, 2.497874023849449 ], [ 3.9218372347008317, 1.384302686276573, 3.326359743677383 ], [ 5.001561121556522, 1.0800427716470302, 2.444144361728722 ], [...
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).
0.114289
[ 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, 2.4857467972004554e-13, 9.888227389676096e-13, 2.7095773541541135e-12, 4.0232036452314546e-12, 6.330233212614722e-12, 9.041414318622376e-12, 1.2244369580749481e-11, 1.5914769502245463e-11, 2.0187081173350663e-11, 2.4766393796893382e-11, 3.013342700364241e-11, 3.568032327927462e-11, 4.18...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0137c23df30888018d0c8e6ae20d8f5c
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)C([H])([H])C1=NC(N2C([H])=C([H])C([H])=C2[H])=NC(Cl)=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_47][Ring1][:1frag_37][Ring2][:0frag_20][pop][Ring1][:3frag_23][=Branch]
4.136698
null
null
0.058993
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "C", "C", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 3.76325381, 0.27836794, 2.5103823 ], [ 2.79564308, 0.2821247, 1.57782152 ], [ 5.09022466, 0.72737755, 2.25404996 ], [ 6.08277995, 0.73086102, 3.17684356 ], [ 5.79174916, -0.08108514, 5.6361741 ], [ 5.92060391, 0.29606492, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.330376
2.067305
17.10236
66.94026
optomechanics
0145fae10ae6a679546ab51e34daaa2b
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([H])([H])C1=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C2C(=C1[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring1][:1frag_1][Ring1]
4.19632
null
null
0.136701
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.66582621, -0.04382281, 4.47939884 ], [ 0.68510077, -0.16881886, 3.14090825 ], [ 2.43421373, -1.11026844, 6.07029741 ], [ 1.62822481, -0.62816572, 5.29735158 ], [ 3.40695053, -1.7077917, 6.86081926 ], [ 3.50928358, -1.6726046...
null
null
null
null
null
null
null
null
null
null
null
null
9.399879
1.798695
19.208506
172.091657
optomechanics
014f22e5146ab3134a226240c42dd7e1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][N][=Branch][Branch][:1frag_41][=N][:1frag_65][N][:1frag_41][=N][:1frag_65][Ring1][:0frag_65][C][:1frag_41][#Branch][:3frag_37][Ring2]
4.43054
null
null
0.212676
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.929902, 2.70725879, 1.47466528 ], [ -1.25443551, 3.6734767, 2.35277809 ], [ -1.20083103, 3.53426248, 3.76890128 ], [ -1.53448231, 4.52403332, 4.62791184 ], [ -1.48123574, 4.38367773, 6.00985248 ], [ -1.44020371, 4.27505841,...
null
null
null
null
null
null
null
null
null
null
null
null
8.296135
2.332059
20.551496
35.609622
optomechanics
0155446759b14b11f476e116783381b1
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])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Branch][:0frag_41][Branch][:1frag_65]frag_51][Ring1][:1frag_41][Branch][:0frag_65][Ring1][:1frag_41][C][Ring1][:2frag_53][Branch]
4.438662
null
null
0.180517
[ "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" ]
[ [ -0.01658211, 0.63253289, 3.15704991 ], [ -0.02696151, 1.19786737, 4.37948477 ], [ -0.03862396, 2.59835674, 4.62507324 ], [ -0.04675703, 3.14850638, 5.8624543 ], [ -0.06407801, 5.12487171, 7.32342502 ], [ -0.05822965, 4.5492681...
null
null
null
null
null
null
null
null
null
null
null
null
9.428236
2.586731
20.025417
80.906221
optomechanics
0155f9b028f1375a9b2d73d8363c0403
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(N2C([H])=NC3=C2N=C([H])N(OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C3=O)=C1[H]
[:0frag_41][C][:1frag_41][C][:1frag_65][Ring1][:1frag_41][=Branch][:0frag_65]frag_56][C][:1frag_10]frag_36][Ring2][:3frag_35][Ring2][:2frag_53][Branch]
4.445509
null
null
0.178455
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.14267332, -2.36201218, 3.70578416 ], [ -0.73383958, -1.5039103, 2.75167423 ], [ -1.88395759, -3.55127917, 3.45701951 ], [ -2.29583396, -4.41097539, 4.42076833 ], [ -2.04778619, -4.23100334, 5.7762844 ], [ -1.84014968, -4.08...
null
null
null
null
null
null
null
null
null
null
null
null
9.077133
2.563491
22.550767
47.858029
optomechanics
0156c4320b14a4af24b2b50364c75a0a
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=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:2frag_56][Branch]
3.961367
null
null
0.370544
[ "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" ]
[ [ 0.72286657, -2.21768309, 2.21395121 ], [ 0.95589258, -2.89346594, 3.35400407 ], [ 0.98421377, -2.29698252, 4.6115505 ], [ 1.00054708, -1.75578229, 5.69870123 ], [ 1.00846709, -1.14597764, 6.94581768 ], [ 1.16285697, -1.8303413...
null
null
null
null
null
null
null
null
null
null
null
null
9.831139
3.456279
24.742713
35.165984
optomechanics
015ac75089d5b8f41d7c5c3ee51908af
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC2=C(N=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])N([H])C2=O)N1[H]
[:0frag_41][C][:1frag_41][Ring1][:1frag_41][C][:1frag_41][C][Ring2][:0frag_65][N][C][Ring1][C][:1frag_41][C][Ring2][:2frag_35][Branch]
4.290911
null
null
0.079107
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "C", "N", "C", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.90311537, 1.52584295, 2.80480655 ], [ -1.3356225, 2.28815331, 1.78567901 ], [ -1.10722221, 1.86282799, 4.17151938 ], [ -0.70419072, 1.15174114, 5.25787835 ], [ 0.00435276, -0.07830085, 5.23621786 ], [ 0.413524, -0.79345789,...
null
null
null
null
null
null
null
null
null
null
null
null
8.825753
2.923924
19.760477
36.422797
optomechanics
01651d17c256e74e63442125c8bb90e9
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([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CS[Au])=C1[H]
[:0frag_65][C][:1frag_41][Branch][:1frag_41][Ring1][:1frag_65][Branch][:1frag_41][=N][=Branch][:1frag_41][Branch][:0frag_41][Branch][C][:2frag_53][Branch][C]
4.365087
null
null
0.100394
[ "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" ]
[ [ 2.24109973, 1.8211577, 2.904747 ], [ 1.85176289, 1.75418088, 1.7567189 ], [ 2.65838876, 1.84898182, 4.23026941 ], [ 2.25004531, 0.96653259, 5.17294166 ], [ 2.69615859, 1.01151613, 6.51977393 ], [ 2.29800091, 0.13029715, 7....
null
null
null
null
null
null
null
null
null
null
null
null
9.988223
3.8091
18.270036
54.318237
optomechanics
01698c73257e7aa639241aaf06100a02
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][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch]
3.854083
null
null
0.16957
[ "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" ]
[ [ 0.60950056, 0.81319383, 3.05668302 ], [ 1.01874193, 1.39285709, 4.20103443 ], [ 1.81421062, 2.571692, 4.26746516 ], [ 2.22087821, 3.15458231, 5.42163623 ], [ 1.91252116, 2.67384112, 6.68586474 ], [ 1.65283199, 2.26904513, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.189941
1.526937
21.120382
62.85044
optomechanics
016eaa2dbafe5243ace4212e395da3a9
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#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch]
4.321148
null
null
0.306242
[ "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", ...
[ [ 1.82217501, -0.18403438, 2.65231096 ], [ 2.2605493, -0.22890616, 3.92470097 ], [ 3.63816091, -0.35022326, 4.25349982 ], [ 4.17210585, -0.40169373, 5.50279293 ], [ 3.45593688, -0.3447857, 6.72507755 ], [ 4.06440143, -0.39902407...
null
null
null
null
null
null
null
null
null
null
null
null
11.129465
3.229909
24.216896
139.834327
optomechanics
016f125d479308e8458db81052e2a0e0
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])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_65][C][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:4frag_56][Ring2]
4.362092
null
null
0.130468
[ "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", ...
[ [ 0.01965425, -0.20721254, 3.2112295 ], [ -0.04439635, -0.6408222, 4.48133994 ], [ 0.11515857, 0.20849449, 5.57028109 ], [ 0.25275053, 0.94284098, 6.53279522 ], [ 0.53858376, 2.48420565, 8.55840596 ], [ 0.4026844, 1.74945881, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.865323
1.338838
24.08875
103.698857
optomechanics
016fe532199c3c3d0d61e558e552868d
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#CC([H])=C([H])C([H])=C([H])C#CC([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])C([H])=C2C(=C1C(=O)N([H])[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:1frag_41][C][:1frag_50][Ring1][:0frag_65][C][:1frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Ring1][:0frag_4][pop][C][:1frag_13][#Branch]
4.276451
null
null
0.176265
[ "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", "O", "O", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.17572799, -0.5373832, 2.95432913 ], [ 1.33397193, -0.61519898, 4.28678688 ], [ 2.52048729, -1.15655712, 6.31466375 ], [ 2.48934614, -1.13514019, 4.95360233 ], [ 3.64201431, -1.64560826, 4.14489675 ], [ 4.49691994, -2.0491150...
null
null
null
null
null
null
null
null
null
null
null
null
9.86673
2.384674
19.892476
143.887556
optomechanics
01786bce461e0f3edab779cdbcda6336
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][C][=Branch][=Branch][=Branch][:0frag_41][Branch][=Branch][=Branch][:1frag_65][N][:1frag_41][C][=Branch][=Branch][:0frag_65][C][:3frag_37][Ring2]
4.217252
null
null
0.366239
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.20156137, 1.77187003, 2.68307921 ], [ 0.36836341, 2.77001522, 3.56693158 ], [ 0.5133699, 3.57043667, 5.87294017 ], [ 0.34155953, 2.57156001, 4.97662108 ], [ 0.49025733, 3.37185683, 7.24884767 ], [ 0.47403672, 3.2107635, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.692238
3.572383
17.104038
24.476241
phonon
0182dd428a741367d3ab8162952e0837
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][Ring1]
3.178653
null
null
1.367544
[ "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", ...
[ [ 2.591662610426723, 1.191014184296909, 2.885790946510588 ], [ 1.451382797764578, 1.0212670455070163, 2.498048313471053 ], [ 3.9214617856247647, 1.3842990789580725, 3.3266997718013434 ], [ 5.001190422358042, 1.0800723055621124, 2.444488339331223 ], [ ...
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).
0.114253
[ 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, 2.511820504196016e-13, 1.0020567275254022e-12, 2.249554709177204e-12, 4.067014520298118e-12, 6.327306734110749e-12, 9.037875482731383e-12, 1.2187409068054045e-11, 1.5934224426028543e-11, 2.0178130000214622e-11, 2.502007975802023e-11, 2.99583899354694e-11, 3.5744195797660083e-11, 4.19505...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0185daf109679cc204b35330eff30411
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(C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_5][pop][#Branch]
4.130177
null
null
0.09617
[ "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", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 0.31495875, 0.405182, 3.18053574 ], [ 0.14192199, 0.49083279, 4.51214982 ], [ -1.25662882, 0.33527985, 6.52624797 ], [ -1.08839494, 0.24136071, 5.18549662 ], [ -0.24597209, 0.68787506, 7.41412027 ], [ 0.62395518, 0.99511772, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.271176
0.910438
20.896271
123.044161
phonon
01896e6c36eba8278d391fb0713e6341
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][Ring2][=Branch][:1frag_1][Ring1]
2.816667
null
null
0.764325
[ "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" ]
[ [ -1.7250433674848826, 0.7448983241823414, 3.5972613729694274 ], [ -1.6808989826770138, 0.11132256180192683, 2.5589395166433144 ], [ -6.786159679551424, -1.095786004697244, 7.183096088270901 ], [ -6.788393855268411, -0.3694425146348995, 8.396224539156284 ...
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).
0.221236
[ 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, 1.4207817593866329e-13, 5.783932902937716e-13, 1.2840670367275653e-12, 2.264017315636857e-12, 3.5161125313404318e-12, 5.085435978574582e-12, 6.890675530168977e-12, 8.961524231021478e-12, 1.1392021007083919e-11, 1.4095868569596881e-11, 1.70806320476391e-11, 2.027052831143905e-11, 2.37208...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
018b733efb3cfe3784b940d8965a9f08
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[=Branch][:1frag_41][#Branch][#Branch][#Branch][:0frag_41][Ring1][:1frag_65][C][Branch][:1frag_41][Branch][:1frag_65][=Branch][:1frag_65][C][:3frag_37][Ring1][:0frag_20][pop][Branch]
4.346847
null
null
0.176196
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.11319718, -1.36824126, 2.9147863 ], [ 0.12927503, -1.59959304, 4.23860767 ], [ 0.23962803, -3.14551743, 6.12968319 ], [ 0.22445516, -2.90506495, 4.79785418 ], [ 0.33150988, -4.42050656, 6.67450993 ], [ 0.41140898, -5.5333194...
null
null
null
null
null
null
null
null
null
null
null
null
8.069787
1.798354
17.358568
65.642761
optomechanics
018febc4a260954051f1c51381a3425c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]N=C(C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C(F)C(C#CC([H])=C([H])C#CC([H])=C(C([H])=C(S[Au])C([H])([H])[H])C([H])([H])[H])=C1Cl)N([H])[H]
[:1frag_50][Ring1][:1frag_50][C][:0frag_65][C][:0frag_41][C][:1frag_65][C][:2frag_56][Ring1][:0frag_20][pop][=Branch][:0frag_16][pop][Ring1][:1frag_27][Ring1]
4.43706
null
null
0.304222
[ "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", "Cl", "F", "N", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.63822009, -0.04770975, 4.44998013 ], [ -0.26702024, 0.40481652, 3.22977938 ], [ 0.83347629, 1.36011253, 2.90945104 ], [ -0.76357534, -0.3275372, 6.82401719 ], [ -0.08993612, 0.1843053, 5.75080543 ], [ 1.19391, 0.92292492, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.532387
3.343708
21.687426
93.459188
phonon
019209d5c46654378e092393e073682d
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_28][Ring1][:7frag_64][O][:1frag_0][Ring2][#Branch][=Branch][:1frag_1][Branch]
2.816667
null
null
0.778431
[ "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" ]
[ [ -1.7320170361853409, 0.7499166313163499, 3.5926450836588626 ], [ -1.6871335381279875, 0.11594210672823048, 2.554604609149527 ], [ -6.793426229117651, -1.0921200110008094, 7.177471956174072 ], [ -6.795303210418939, -0.3667491309430245, 8.391184068293274 ...
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).
0.217227
[ 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, 1.4360661639879757e-13, 5.746615206261851e-13, 1.2893606538347258e-12, 2.29424183643967e-12, 3.5704009193615605e-12, 5.15340808221465e-12, 6.998815155895288e-12, 9.13510413147467e-12, 1.1595666267461002e-11, 1.4327901712296587e-11, 1.736966993848288e-11, 2.0735477571087735e-11, 2.430120...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
019224b8eb872bec033654a15704928d
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])N1C2=NC(=O)N([H])C(=O)C2=NC2=C([H])C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C21)=C([H])C([H])=C([H])S[Au]
[:0frag_41][C][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][C][:0frag_56][Branch][:2frag_33][pop][Ring1]
3.95785
null
null
0.222424
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.82537621, -1.22314899, 3.96317141 ], [ 1.11889835, -0.72383757, 2.93379341 ], [ 1.41748173, -1.09546082, 5.32000029 ], [ 2.12362456, -1.60025756, 6.35950875 ], [ 1.39077209, -1.37768659, 8.84884183 ], [ 1.72644105, -1.477266...
null
null
null
null
null
null
null
null
null
null
null
null
9.811297
2.70017
19.51215
107.92985
optomechanics
019788cda2e39b0c24d536c7b861c2e4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2C1=C([H])C([H])=NC(=O)N1[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Branch][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:5frag_57][#Branch][:2frag_53][C]
4.257272
null
null
0.281179
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "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", ...
[ [ -1.46448406, -0.96059891, 2.696226 ], [ -2.19880332, -1.64039807, 3.59223516 ], [ -2.0445338, -1.47014248, 4.96622896 ], [ -1.91365631, -1.32871871, 6.16568712 ], [ -1.75623894, -1.15565379, 7.5364215 ], [ -2.45845, -1.8303425...
null
null
null
null
null
null
null
null
null
null
null
null
9.533202
2.89996
21.017373
61.155448
optomechanics
019fd3dbee9b6652548c092c26119ea5
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]OP(=O)(O[H])N1C(=O)N=C2C(=NC3=C([H])C([H])=C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])C([H])=C3N2[H])C1=O
[:1frag_41][Ring1][:1frag_50][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][Ring1][:1frag_65][C][:2frag_56][Branch][:2frag_32][Ring1]
4.267565
null
null
0.198889
[ "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", "O", "P", "O", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.17250843, 1.06556344, 2.80936059 ], [ -1.38690684, 1.28015977, 4.11951032 ], [ -2.59062456, 2.3008618, 6.0032862 ], [ -2.41304898, 2.11778155, 4.66300153 ], [ -3.33013209, 2.82163591, 3.70618741 ], [ -2.08877389, 1.969624, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.814864
2.682409
22.789076
80.618817
phonon
01a64c15a1992618b15b1af626cebbea
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring2][=Branch]
3.178653
null
null
1.365777
[ "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", ...
[ [ 2.592679084977707, 1.1929863223582329, 2.884048425532126 ], [ 1.4522618890236696, 1.0228137393465744, 2.496895511486012 ], [ 3.9225792515701023, 1.386313653508266, 3.324632402909116 ], [ 5.002176621712053, 1.0819497452900015, 2.44230773201675 ], [ ...
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).
0.114401
[ 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, 2.577885821475334e-13, 1.0341887936304861e-12, 2.1604638651001595e-12, 4.160193457086736e-12, 6.508336838212392e-12, 9.34744295855161e-12, 1.2662764066473375e-11, 1.6567060223682262e-11, 2.0925913779556993e-11, 2.5919634494275812e-11, 3.1251886495331505e-11, 3.7186455303928057e-11, 4.35...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
01a81231f22d439c3c0209967541d5eb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][N][:0frag_41][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:5frag_57][#Branch]
4.158395
null
null
0.128189
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.31830776, 2.5464574, 1.94275674 ], [ -0.4403149, 3.77106327, 2.48473896 ], [ -0.69432284, 6.20623291, 2.29975107 ], [ -0.56860751, 4.97927135, 1.74009236 ], [ -0.73335983, 6.64354244, 4.86949867 ], [ -0.71478276, 6.43445521...
null
null
null
null
null
null
null
null
null
null
null
null
8.031942
1.27771
17.18903
103.737425
optomechanics
01b604e4574013001c1b4d9d32c61745
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=C2C(=C(C#N)C(C([H])=O)=C1C#CC#CC([H])=C([H])S[Au])N=C1C(=O)N([H])C(=O)N=C1N2C#N
[:1frag_41][Branch][:1frag_65][Ring1][:0frag_65][Ring1][:2frag_56][Ring1][:0frag_2][pop][#Branch][:0frag_46][pop][Branch][:0frag_4][pop][#Branch][:0frag_46][pop][#Branch]
4.354497
null
null
0.202544
[ "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", "N", "C", "Au", "S", "H", "H", "H", "H", "H" ]
[ [ -1.55082872, 1.82319604, 2.11864514 ], [ -0.89574509, 1.05669503, 3.01271549 ], [ -1.02990967, 1.21602517, 4.38057413 ], [ -1.14072526, 1.34750039, 5.58944763 ], [ -1.41743904, 1.67273117, 8.11047654 ], [ -1.2513051, 1.4778596...
null
null
null
null
null
null
null
null
null
null
null
null
8.076158
2.072891
17.399837
51.490254
phonon
01b723dda7b3181263bd8cbbe827654f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring1][:7frag_64][O][:1frag_0][Ring2][:1frag_1]frag_55][Ring1]frag_47][N]
2.816667
null
null
0.795955
[ "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" ]
[ [ -1.7313340758662916, 0.7510986051436913, 3.592953276522523 ], [ -1.6868362887976047, 0.1172337846952365, 2.5548293651712406 ], [ -6.793646141241984, -1.0909351653412804, 7.176430342554975 ], [ -6.795983178174707, -0.3654040884453435, 8.390045188859734 ...
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).
0.212444
[ 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, 1.3899306510432863e-13, 5.535258666353182e-13, 1.259534468910084e-12, 2.218162068953755e-12, 3.4923262198782723e-12, 5.011973908813916e-12, 6.808256649420974e-12, 8.90659074270772e-12, 1.1286932326270982e-11, 1.3899249806659242e-11, 1.6821649975740094e-11, 1.9985870597372113e-11, 2.3482...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
01b74e4ea25ccfa99cf486a9ad5170ac
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=C1C#N)=C([H])S[Au]
[:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][#Branch][:0frag_46][pop][Ring2]
4.163673
null
null
0.367214
[ "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" ]
[ [ 2.96689745, -0.27952354, 1.20780064 ], [ 4.04822556, -0.36549099, 2.00659618 ], [ 3.87926781, -0.36355294, 4.60685792 ], [ 3.97320925, -0.36688915, 3.39492217 ], [ 3.77256494, -0.35363886, 5.98809694 ], [ 2.5802929, -0.2875997...
null
null
null
null
null
null
null
null
null
null
null
null
9.515088
3.516422
20.498156
36.836555
optomechanics
01bb38ec0f14daf22d3291e37aec0b09
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.202594
null
null
0.276822
[ "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" ]
[ [ -0.21273781, -0.98030947, 3.06053129 ], [ -0.31327045, -1.71103617, 4.18452396 ], [ -0.26974353, -1.13782793, 5.48598914 ], [ -0.36205823, -1.86480693, 6.62468228 ], [ -0.31236583, -1.30049201, 7.89045209 ], [ -0.26546958, -0....
null
null
null
null
null
null
null
null
null
null
null
null
8.702226
2.801429
18.383246
42.052786
optomechanics
01d3d2fd0bfb6abdc503b1900005d921
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C(Cl)C([H])=N1
[:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:3frag_37][Branch][:0frag_20][pop][Ring2]
4.437572
null
null
0.47554
[ "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" ]
[ [ 0.93211388, 1.15289945, 2.85695922 ], [ 1.57230115, 1.79917751, 3.84610902 ], [ 1.25440441, 1.61233024, 5.18867432 ], [ 0.9903702, 1.45828295, 6.36419481 ], [ -0.2841069, 0.45842273, 8.15381852 ], [ 0.69582235, 1.28242104, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.774876
5.013252
21.763121
26.541311
optomechanics
01d7e6d202a7d06a4513c6c2ad948af9
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(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_41][Ring1][:1frag_65][Ring1][:0frag_41][C][Ring2][:1frag_65][C][:2frag_56][Branch][Ring1]
3.939947
null
null
0.364337
[ "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", "H", ...
[ [ 0.18435946, 1.37891409, 2.90874475 ], [ 0.30823318, 2.26748983, 3.90934367 ], [ 0.38941152, 2.89249793, 6.28485146 ], [ 0.2566096, 1.9528228, 5.30625791 ], [ 0.04704943, 0.51921113, 5.69820547 ], [ 0.59188665, 4.28748004, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.097386
3.374404
22.846118
55.977402
optomechanics
01db27c96e02679866256d67101d8994
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])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring2][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][Ring1][:1frag_41][Ring1][Ring2][Ring1][C][:1frag_65][Ring1][Ring1][Ring2][=Branch][:2frag_56][Ring1][=Branch]
3.990442
null
null
0.409022
[ "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" ]
[ [ 1.73335654, 0.98453323, 2.53796103 ], [ 2.29364091, 1.27120632, 3.72996272 ], [ 0.59399118, 0.55424279, 5.40395257 ], [ 1.79759242, 1.06632897, 5.05240118 ], [ 0.21338736, 0.38856994, 6.72922237 ], [ -0.12687026, 0.235555, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.554916
3.852193
23.223422
22.135887
optomechanics
01dbc4825931ec9c73a2b12caedb3a5f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Ring1]
4.187224
null
null
0.337556
[ "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" ]
[ [ -2.29091541, -0.92038772, 3.803047 ], [ -1.42606573, -0.56927175, 2.83224548 ], [ -2.7802543, -1.11746801, 6.23265137 ], [ -1.97949407, -0.79060312, 5.18394458 ], [ -4.09131441, -1.65423461, 6.15308743 ], [ -4.8463699, -1.9667...
null
null
null
null
null
null
null
null
null
null
null
null
10.710816
3.398008
21.848083
102.68005
optomechanics
01dd4cc5f0549082d14ef17ac389c0ef
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][Ring2][:2frag_56][=Branch][C][C]
3.882566
null
null
0.364365
[ "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" ]
[ [ 0.89366961, -1.85374478, 2.47561403 ], [ 1.37407377, -2.84793886, 3.24254035 ], [ 1.3474756, -2.79829269, 4.63306989 ], [ 1.3279465, -2.76225722, 5.84730324 ], [ 1.30712199, -2.72314437, 7.23515043 ], [ 1.79126854, -3.72261891...
null
null
null
null
null
null
null
null
null
null
null
null
9.599122
3.175843
21.614962
48.084464
optomechanics
01dfa6987037cc82adab9f49084c449c
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([H])=C(C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C21
[:0frag_41][C][:1frag_65][C][:0frag_41][Ring1][:0frag_65][Ring1][C][:1frag_41][C][:1frag_41][Ring1][Ring1][C][:2frag_56][=Branch][C][:1frag_10][C]
4.038477
null
null
0.21368
[ "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", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.64320619, 0.60678066, 4.44433046 ], [ -0.54583441, 0.21205977, 3.16200585 ], [ -0.13111633, 1.81026699, 4.92193062 ], [ 0.32016173, 2.8661212, 5.31601652 ], [ 0.66923559, 4.54200626, 7.03036177 ], [ 0.82230799, 4.08209399, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.539534
2.04501
20.183635
58.890082
optomechanics
01e7cc169e7c003313ad628672ba1692
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(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Ring2][:0frag_46][pop][Branch]
4.135589
null
null
0.259483
[ "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" ]
[ [ -0.10511203, -0.86033175, 3.09912039 ], [ -0.46620362, -1.3721409, 4.2892875 ], [ 0.20740121, -1.06409481, 5.4670167 ], [ 0.7836009, -0.79080529, 6.5016441 ], [ 1.43087541, -0.43931296, 7.67948475 ], [ 1.02992865, -0.81998299,...
null
null
null
null
null
null
null
null
null
null
null
null
8.833856
2.461059
20.996817
48.80225
optomechanics
01e9bee84710203e4c267e57c59d3d37
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N(C([H])=C([H])C4=C([H])C([H])=C5N=C6C(=O)N([H])C(=O)N=C6N([H])C5=C4[H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_41][Ring1][:2frag_56][Ring2]
4.243529
null
null
0.278623
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", ...
[ [ 1.86028716, 1.97115604, 3.6361224 ], [ 1.19659255, 1.23182558, 2.72777309 ], [ 1.74634474, 1.76327034, 5.03692831 ], [ 2.40659783, 2.50880972, 5.95682276 ], [ 2.28939583, 2.307403, 7.32418679 ], [ 2.19302843, 2.14398513, 8...
null
null
null
null
null
null
null
null
null
null
null
null
10.958238
3.726468
33.050335
41.788478
optomechanics
01f809941e3e3fd67aae9ed23f7bc6a6
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][:1frag_41][Ring2][:1frag_41][C][:0frag_65][Ring1][C][C][:1frag_41][Ring1][:2frag_56][=Branch][Ring2][C][N][Ring1][N][C]
3.764005
null
null
0.241392
[ "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" ]
[ [ -2.20888197, -0.63804529, 2.25443296 ], [ -2.90163279, -0.83646197, 3.39367966 ], [ -2.35390305, -0.67741369, 4.69702385 ], [ -2.99460674, -0.86121053, 5.87977886 ], [ -4.34966498, -1.2514768, 6.05068741 ], [ -4.93950937, -1.4...
null
null
null
null
null
null
null
null
null
null
null
null
9.475211
2.751084
19.701493
75.387456
optomechanics
01ff045e61f79a01e1726887dca198d2
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=C2N=C3C(=O)N(C([H])([H])[H])C(=O)N=C3N([H])C2=C([H])C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_5][pop][#Branch][:0frag_65][Ring1]
4.262974
null
null
0.380316
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.97901222, 1.35399888, 2.15262315 ], [ -2.58489222, 1.7538982, 3.28532138 ], [ -3.76621205, 2.54711829, 3.2806514 ], [ -4.44721866, 2.99273531, 4.36800459 ], [ -4.11167487, 2.75519482, 5.72663798 ], [ -4.85255439, 3.22726695...
null
null
null
null
null
null
null
null
null
null
null
null
10.679545
3.930218
24.649417
49.20503
optomechanics
0209c71f2e1d84eaa5e005811e27fccc
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][C][=Branch][Ring2][:1frag_41][Ring1][Branch][#Branch][=Branch][:1frag_41][Ring1][:1frag_65][Branch][:0frag_65][Ring1][:1frag_41][C][:3frag_37][Ring2]
4.210558
null
null
0.176881
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.07892725, -1.61136708, 1.85732 ], [ -2.76646981, -2.17246943, 2.86969334 ], [ -2.49817672, -1.95822413, 4.25020538 ], [ -3.20143743, -2.53182188, 5.25474557 ], [ -2.92412151, -2.31354913, 6.62967945 ], [ -3.62658265, -2.891...
null
null
null
null
null
null
null
null
null
null
null
null
8.071987
2.338837
18.70812
35.09266
optomechanics
021db8effb97e4f2f8937aaeb32ccbe4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Branch][:0frag_65][Ring1][:1frag_41][C][:3frag_37][C]
4.43054
null
null
0.209969
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.10990792, -2.33215865, 2.37527947 ], [ 0.11440609, -1.45354368, 3.37304639 ], [ 0.53266339, 0.75379386, 4.36586855 ], [ 0.32222631, -0.05045133, 3.29600197 ], [ 0.57287207, 0.30210297, 5.68111885 ], [ 0.60908637, -0.0694953...
null
null
null
null
null
null
null
null
null
null
null
null
8.027133
2.302367
18.613121
35.197454
optomechanics
021e55c6bc8d2373f14a112bab4c3257
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])=C([H])C([H])=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:5frag_0][#Branch]
4.070965
null
null
0.226256
[ "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" ]
[ [ -0.211177, -1.58201807, 2.79469705 ], [ -0.54279872, -2.47321728, 3.74279734 ], [ -0.47818331, -2.18704117, 5.13687785 ], [ -0.81127191, -3.08087091, 6.09605128 ], [ -0.74968536, -2.80139963, 7.45672465 ], [ -0.69608461, -2.56...
null
null
null
null
null
null
null
null
null
null
null
null
9.003154
2.18916
25.007391
50.719295
phonon
02239612270c598e5ae39453260cac47
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][Ring2][#Branch][:1frag_1][N]
2.816667
null
null
0.777906
[ "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" ]
[ [ -1.7320231075087087, 0.749916729698368, 3.592641607276416 ], [ -1.6871384292877183, 0.11594215394933523, 2.554601230711047 ], [ -6.793431175981234, -1.0921180881245456, 7.177472245361127 ], [ -6.795306586440723, -0.3667476410291458, 8.391184635307848 ]...
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).
0.217373
[ 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, 1.4353024790827312e-13, 5.727545174250004e-13, 1.2853660193504202e-12, 2.2924095347681694e-12, 3.5684187809498225e-12, 5.154365649573389e-12, 6.992098740277175e-12, 9.159312197581926e-12, 1.1606250682749675e-11, 1.4295131918473647e-11, 1.7374747474097063e-11, 2.066308409098827e-11, 2.42...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
02247bf5fc78cdbfe0d5e01a7bda69de
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][Ring1][:1frag_41][Ring2][Ring1][:1frag_41][Ring2][Ring1][:1frag_41][Ring1][C][Ring1][C][Ring1][:1frag_65][N][C][:2frag_56][Branch]
3.70681
null
null
0.273094
[ "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" ]
[ [ 1.41424292, 0.35619309, 2.85054085 ], [ 0.15033654, 0.49740795, 3.28081976 ], [ -0.26903003, 0.76122012, 4.62263659 ], [ 0.41695697, 1.39856673, 5.60415086 ], [ 1.63474281, 2.11504526, 5.4389879 ], [ 2.42639259, 2.59936154, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.282711
3.056067
19.98519
47.34011
phonon
0234b59cac783f998ba42d7538b2914f
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][O][:7frag_64][O][:1frag_0][=N][Ring2][#Branch][:1frag_1]frag_15][C]
2.816667
null
null
0.828983
[ "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" ]
[ [ -1.7486397503150306, 0.775011831557451, 3.5796167614034755 ], [ -1.7056085002963657, 0.14166536917294464, 2.5411171315669305 ], [ -6.805961726815476, -1.0701104487942235, 7.167774823143422 ], [ -6.8067151503566325, -0.3457782773490928, 8.382103203385366 ...
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).
0.20398
[ 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, 1.3649830235291233e-13, 5.464510679890899e-13, 1.2286493437235757e-12, 2.1857125484525675e-12, 3.425039765692084e-12, 4.920550945863855e-12, 6.725682510921871e-12, 8.771900740500715e-12, 1.1107711105073914e-11, 1.3698775620796244e-11, 1.6608865324729827e-11, 1.977618069304299e-11, 2.329...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
023791de1509b09e39746d06d917ba7e
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][Ring2][=Branch][#Branch][#Branch][:1frag_1][N]
2.816667
null
null
0.849559
[ "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" ]
[ [ -1.7518880915087465, 0.7815494843177413, 3.576822562810392 ], [ -1.7089132517025956, 0.1478496710854026, 2.538522603410274 ], [ -6.805936757410242, -1.06265058225835, 7.170269892660586 ], [ -6.8056941575126935, -0.33779623173527373, 8.384284981986774 ]...
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).
0.19904
[ 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, 1.3278459820402488e-13, 5.309731061949041e-13, 1.1958731531078182e-12, 2.128537797407848e-12, 3.307159667648163e-12, 4.75432453822533e-12, 6.521031110928721e-12, 8.50351039582975e-12, 1.0762835934985393e-11, 1.3319611906481565e-11, 1.6056855497992295e-11, 1.90708508013282e-11, 2.2430529...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
023f1c0ba3552d39de9c6c1aa564ed11
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(C#N)C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring2][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][:0frag_46][pop][=Branch]
3.963217
null
null
0.268893
[ "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" ]
[ [ -1.18731685, -2.05997565, 2.17538319 ], [ -1.56090845, -2.71429027, 3.29442522 ], [ -1.30193764, -2.2614975, 4.61519384 ], [ -1.68432101, -2.93605655, 5.72742989 ], [ -1.42263751, -2.47930083, 7.01001044 ], [ -1.19342523, -2.0...
null
null
null
null
null
null
null
null
null
null
null
null
9.333434
2.509654
17.098757
109.281714
optomechanics
023ff7ae36eddb5cc9655618456796b7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C#CC#CC([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring1]
4.459202
null
null
0.225499
[ "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" ]
[ [ 1.15585075, 0.80313873, 2.89639888 ], [ 1.85152728, 1.29536441, 3.93731045 ], [ 3.68931854, 2.63103061, 4.87223347 ], [ 2.99653715, 2.13529951, 3.81934494 ], [ 3.36911814, 2.38127829, 6.20010467 ], [ 3.10330343, 2.17429152, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.163116
2.395864
21.023548
68.815361
optomechanics
024d2a344266fafd09de34f958115dcd
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(C2=C3N=C4C(=O)N([H])C(=O)N=C4N([H])C3=C([H])C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2[H])C([H])=C([H])C([H])=C1[H]
[:1frag_41][C][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:0frag_65][Ring1][:2frag_56][Ring2][:0frag_0][Ring1][:0frag_4][pop][#Branch]
3.870198
null
null
0.149838
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.79018513, -0.24328738, 2.66892281 ], [ 2.21646268, -0.28221073, 3.94248009 ], [ 3.59138314, -0.38415468, 4.30049028 ], [ 4.04172275, -0.41394176, 5.57834666 ], [ 3.20973979, -0.35241388, 6.69133522 ], [ 2.48951971, -0.297003...
null
null
null
null
null
null
null
null
null
null
null
null
8.943226
1.356363
19.143286
173.003557
phonon
0250c81a0b067fa9a72d9373715bc9d7
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][Ring1][:0frag_65][C][:7frag_64][O][:1frag_0][=N][Ring2][Ring1][:1frag_1][Ring1]
2.816667
null
null
0.800224
[ "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" ]
[ [ -1.7440010044367162, 0.7684612326111248, 3.583169648815973 ], [ -1.7005421026945082, 0.13494621925478142, 2.5447898532535995 ], [ -6.8015563789091065, -1.0769635247119278, 7.171093472424813 ], [ -6.801876736646503, -0.3532763987957858, 8.385807157379976 ...
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).
0.211311
[ 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, 1.2207239613679782e-13, 4.548738772799932e-13, 1.0357042914271863e-12, 1.8145261768826026e-12, 2.8423233818658522e-12, 4.088756676984273e-12, 5.582304150181239e-12, 7.274148731278851e-12, 9.208320737863485e-12, 1.137344992491185e-11, 1.3715352638332678e-11, 1.6321544810127264e-11, 1.916...
null
null
null
null
null
null
null
null
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null