Datasets:
blaschma
/
NMO_Baseline_Relevant_Candidates

Dataset card Data Studio Files
xet
 Community
1
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⌀
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optomechanics
025416e1dab17a0c4d5db50d55be3d3c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(=O)C1=C(C#CC([H])=C([H])C#CC#CC([H])=C([H])C#CS[Au])C([H])=C2C(=C1C([H])(C([H])([H])[H])C([H])([H])[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_65][Branch][:1frag_41][=Branch][:0frag_65][=Branch][:1frag_65][Ring1][:1frag_41][C][:0frag_65][Ring1][:2frag_56][C][:0frag_2][pop][Ring1][:1frag_11][C]
4.442056
null
null
0.114303
[ "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", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.76928201, -3.61809874, 1.7582417 ], [ -0.47400355, -2.44429156, 1.84653086 ], [ -1.10434511, -4.95963824, 1.59907037 ], [ -1.21830919, -5.83093434, 2.62992153 ], [ -0.83649362, -5.15187991, 5.11848988 ], [ -1.01542295, -5.4...
null
null
null
null
null
null
null
null
null
null
null
null
7.923438
1.258569
21.576316
60.933848
optomechanics
02594b7395ca9bf56c4ae77a9712a3da
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2C(=N1)C(N1C(=O)N=C3C(=NC4=C(C#N)C(C#N)=C(C#CC#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C4N3[H])C1=O)=C([H])C([H])=C2[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:0frag_65][=Branch][:2frag_56][Ring1][:0frag_46][pop][#Branch][:0frag_46][pop][Ring1][:1frag_57][Ring2][Branch]
4.124387
null
null
0.217507
[ "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", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", ...
[ [ 0.52817447, 0.44020179, 3.25075473 ], [ 1.27969916, 1.35053336, 2.60323022 ], [ 1.10168174, 0.98193454, 5.60622564 ], [ 0.44221961, 0.26441169, 4.66107946 ], [ 0.80501596, 0.5084621, 8.14972139 ], [ 0.94648656, 0.73215317, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.676817
2.142957
24.298841
42.029111
optomechanics
025a5e00c6e38af707a5d86c1155367d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(OC(=O)C#CC#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C([H])C(C#N)=N1
[:1frag_41]frag_44][Ring1][:0frag_65][C][:0frag_41][N][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_65][C][:1frag_10][N][:3frag_37][Ring2][:0frag_46][pop][#Branch]
4.406722
null
null
0.235212
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.66575991, 0.67518907, 2.67174868 ], [ -2.62984037, 1.00815271, 3.54759614 ], [ -2.26174418, 0.99483075, 6.12840313 ], [ -2.42607889, 0.99966249, 4.9243844 ], [ -0.93357445, 0.67193769, 8.13800577 ], [ -2.09250348, 0.9912338...
null
null
null
null
null
null
null
null
null
null
null
null
8.630733
2.557244
20.07373
41.054714
optomechanics
025f01d374b3b9d06ba4f909e5a0747c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C#N)C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][Ring1][:0frag_41][Ring1][:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][C][C][Ring1][C][:2frag_56][Branch][:0frag_46][pop][Branch][=Branch]
4.022851
null
null
0.272063
[ "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" ]
[ [ -0.44792966, 0.10500821, 3.19082454 ], [ -0.97496781, 0.22531898, 4.42540571 ], [ -0.73236961, 0.17317219, 6.86231467 ], [ -0.21608262, 0.05580186, 5.61176289 ], [ 0.03196428, 0.00284872, 8.04074633 ], [ -0.48299393, 0.1195962...
null
null
null
null
null
null
null
null
null
null
null
null
10.340139
3.375004
17.64753
116.014278
phonon
0261f23ac83f346a6edbc2766d3fd3d5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_55][#Branch][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_63][Ring1]
2.816667
null
null
0.777426
[ "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" ]
[ [ -1.7320232319779996, 0.7499157397486778, 3.592641635034137 ], [ -1.6871383740181851, 0.11594108557193847, 2.5546013192363386 ], [ -6.793431643586802, -1.0921181216110334, 7.177472571500386 ], [ -6.795306828103155, -0.36674766977299467, 8.391184964128806 ...
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).
0.217508
[ 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, 1.438918699903785e-13, 5.664224514770333e-13, 1.2861562943139448e-12, 2.302239345344792e-12, 3.564740082978579e-12, 5.1387882664399864e-12, 6.9930311541455126e-12, 9.130352723873969e-12, 1.1552568797423834e-11, 1.4353727408045192e-11, 1.7348109060399963e-11, 2.0663129193798646e-11, 2.43...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
026d5e23c60ad161083e6fdeb14a8e06
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O]
3.178653
null
null
1.367171
[ "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", ...
[ [ 2.5919865908116453, 1.1910018982659918, 2.885544541006011 ], [ 1.451685520850012, 1.0212660555585833, 2.4978662037660344 ], [ 3.9217993508891626, 1.3843051205085009, 3.3263971245594783 ], [ 5.00152982847267, 1.0800535627815357, 2.444187682802385 ], [...
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).
0.114285
[ 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, 2.4958380089208643e-13, 1.0027988639124685e-12, 2.252954550349684e-12, 3.998211050432188e-12, 6.264101216901796e-12, 8.973876329532171e-12, 1.2179357349040298e-11, 1.5837345324065666e-11, 1.9961709368798708e-11, 2.4797650044483532e-11, 3.0122244976116264e-11, 3.586140412403793e-11, 4.18...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0277bd19d7d2780c17b9626dd4f335e9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:0frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:4frag_56][#Branch]
4.048289
null
null
0.275179
[ "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" ]
[ [ 0.53781021, 1.1392254, 3.06971538 ], [ 0.99798953, 2.07184424, 2.21820834 ], [ 0.59707477, 1.27720376, 4.48450027 ], [ 0.15667681, 0.38251734, 5.40657105 ], [ -0.45323959, -0.87283649, 5.14211449 ], [ -0.87083821, -1.72814463,...
null
null
null
null
null
null
null
null
null
null
null
null
9.52795
2.642275
18.197901
101.830123
phonon
027b4cb7d043ca41e7548cde74556a42
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][Ring1][:7frag_64][O][:1frag_0][Ring2][=Branch][:1frag_1]frag_15][Ring2]frag_22]
2.816667
null
null
0.81264
[ "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" ]
[ [ -1.7512216141277899, 0.7794490151886396, 3.576727255548923 ], [ -1.7082504450477276, 0.14522182339138087, 2.5387654610116965 ], [ -6.798220576767244, -1.0642087058747625, 7.181231336171076 ], [ -6.795039683642153, -0.339567555863919, 8.395373640399702 ...
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).
0.208082
[ 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, 1.1055017307397969e-13, 4.416818202412215e-13, 9.948872238194073e-13, 1.766573324256393e-12, 2.757633097566492e-12, 3.975533444111612e-12, 5.405564884597425e-12, 7.054177120907612e-12, 8.961271828755724e-12, 1.1113505948845415e-11, 1.3399342399522673e-11, 1.5968238883945496e-11, 1.87520...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
02811c738ceba6926eccc5a53882da60
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:0frag_41][C][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:2frag_53][Ring1]
4.221549
null
null
0.082809
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.36279846, 0.92005419, 2.76846343 ], [ 1.69887041, 1.14434909, 4.05439897 ], [ 1.2538074, 0.83903158, 6.48248697 ], [ 0.96709869, 0.64776369, 5.16835774 ], [ 2.5683616, 1.72462989, 8.34208265 ], [ 2.34496875, 1.57536751, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.115777
2.987737
18.866925
48.720081
optomechanics
0282d1f1d60bdf30e4925493b7d6141b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])C#CC([H])=C([H])S[Au])=C(F)C([H])=N1
[:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][:1frag_41][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:3frag_37][Branch][:0frag_16][pop][Ring1]
4.467819
null
null
0.117785
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "F", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.10592715, 0.50341761, 3.17418084 ], [ 0.082563, 0.47538164, 4.50532263 ], [ 0.96705279, -0.39177693, 5.14249013 ], [ 1.74461348, -1.15361868, 5.68045598 ], [ 2.63061283, -2.02672997, 6.29891178 ], [ 2.8161075, -2.07948662, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.172192
1.705653
19.292207
63.155168
optomechanics
0289617c066f09f5bd7a586a7b824c79
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CS[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_65][C][:1frag_41][C][:1frag_41][Branch][:1frag_65][C][:0frag_41][C][:1frag_65][Branch][:1frag_41][C][:1frag_65][C][:5frag_57][C]
4.1957
null
null
0.188628
[ "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" ]
[ [ 0.84795165, -0.41560964, 2.95162493 ], [ 1.79056238, -0.83890407, 3.58748839 ], [ 2.90859437, -1.33966707, 4.24882012 ], [ 3.01182527, -1.41731635, 5.59487552 ], [ 4.16217204, -1.93092922, 6.25560952 ], [ 4.29236445, -2.018414...
null
null
null
null
null
null
null
null
null
null
null
null
8.206957
1.826285
22.350522
43.559707
optomechanics
028ce289a9bb29efc5fa35787945a69c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])([H])[H])C2=C1[H])=C([H])S[Au]
[:1frag_41][Ring2][:1frag_65][Ring1][:1frag_65][Ring1][Ring2][Ring2][C][C][C][Ring1][Ring2][Ring2][=Branch][Ring2][Ring2][:2frag_56][=Branch][Ring1][:0frag_5][pop][#Branch][Ring2]
3.542567
null
null
0.380022
[ "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" ]
[ [ 1.12437131, -0.58406554, 2.9585136 ], [ 1.89031937, -0.92711279, 4.00900103 ], [ 1.46815835, -0.77053765, 5.32343275 ], [ 1.11131107, -0.63617214, 6.4803423 ], [ 0.72195419, -0.48381928, 7.75655711 ], [ 0.37272123, -0.34393299...
null
null
null
null
null
null
null
null
null
null
null
null
8.460233
2.955492
18.421258
29.583852
optomechanics
02aa4524f93a5f03ddd542ee3c81b277
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])C([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][C][:1frag_41][C][:1frag_41][Ring2][:0frag_41][C][:1frag_41][Ring1][:2frag_56][Ring2][C]
3.556938
null
null
0.024082
[ "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", "H" ]
[ [ 0.25429576, 0.33002993, 3.19583604 ], [ 0.00162213, 0.48279677, 4.50962356 ], [ 1.02059837, 0.52150626, 5.4974002 ], [ 0.78215384, 0.67472945, 6.82521045 ], [ 1.80216112, 0.71314485, 7.80553433 ], [ 1.57445488, 0.86721468, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.41366
3.963181
21.571794
49.432194
phonon
02b47d912fb3dad4e63c30c8120244a1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C(C#CS[Au])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C([H])C([H])=C21
[:0frag_65][Branch][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][#Branch]
3.178653
null
null
1.416725
[ "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", ...
[ [ -2.327766679563865, 1.6503946231242546, 2.884958659795545 ], [ -1.613335102022169, 0.746021771743487, 2.4962145759685375 ], [ -7.565461434099618, 6.962690032349374, 7.540606923209682 ], [ -7.304100941912746, 5.892298309129213, 8.427231834151229 ], [ ...
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).
0.110287
[ 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, 2.5186187228680434e-13, 1.0067910047317774e-12, 2.267299412453405e-12, 4.03252344710614e-12, 6.112639908129047e-12, 9.251980258306869e-12, 1.2320888233274818e-11, 1.6133981303734224e-11, 2.0432511585455337e-11, 2.527542584951359e-11, 3.034366161114299e-11, 3.6069511960556966e-11, 4.2322...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
02b8fcae5b0db5e092630f3f5064bd42
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch]
3.764005
null
null
0.209959
[ "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" ]
[ [ 1.24672712, -0.45164492, 3.4234412 ], [ 2.12580452, -0.76400788, 2.44533793 ], [ -0.08232063, 0.02133364, 3.30396906 ], [ -0.8904209, 0.30995358, 4.35360084 ], [ -3.04367106, 1.08056415, 5.25131844 ], [ -2.21926752, 0.78340236...
null
null
null
null
null
null
null
null
null
null
null
null
8.602785
2.392856
18.887189
52.296164
optomechanics
02bb76cef7be00931305890589cfbbc1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(=NC([H])=C([H])C#CC([H])=C([H])C#CS[Au])C([H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N(C([H])([H])C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_52][Ring1][:1frag_41][Ring1][:1frag_65][C][:2frag_56][Branch][:0frag_8][Ring1]
4.309621
null
null
0.184413
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.47976592, -1.58781971, 3.74249885 ], [ -0.79075283, -1.53962148, 2.57045669 ], [ -0.07843611, -1.59734669, 5.07467073 ], [ -0.64693068, -2.38900342, 6.01436564 ], [ 0.1039669, -2.39319214, 8.50882324 ], [ -0.24465436, -2.38...
null
null
null
null
null
null
null
null
null
null
null
null
9.418513
2.524072
26.379354
48.84815
optomechanics
02be35fa4183db6e5b1744731e4dee9b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][:1frag_41][Ring1][Branch][Branch][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][C][:3frag_37][Ring1][:0frag_20][pop][#Branch]
4.346847
null
null
0.443414
[ "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" ]
[ [ -0.35700034, -1.50284741, 2.82734704 ], [ -0.55994205, -2.41294093, 3.79553789 ], [ -0.49255651, -2.09889118, 5.18189367 ], [ -0.69327288, -3.00996037, 6.16280332 ], [ -0.62447949, -2.69973346, 7.51533777 ], [ -0.56423466, -2....
null
null
null
null
null
null
null
null
null
null
null
null
9.908698
4.525741
20.717309
21.011559
optomechanics
02c38dbacca28cf6ad0db45b70186548
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(Br)=NC(Br)=C1OC(=O)C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C#CS[Au]
[:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:2frag_37][Ring1][:0frag_38][pop][Ring1][:0frag_38][pop][Ring1]
4.444091
null
null
0.356353
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "Br", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.12822605, 0.36719056, 4.08381655 ], [ 0.30070592, 0.71462646, 3.00158732 ], [ -0.65597034, -0.09451499, 5.28413953 ], [ -0.29751799, 0.36611, 6.50989863 ], [ 1.11238837, 1.8823153, 7.88704717 ], [ 0.6621576, 1.39579985, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.728426
5.116376
20.710007
25.705585
optomechanics
02cbb8b437c1e1d6df08cf84e439298e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CS[Au])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC(=O)OC1=C2C(=C([H])C(C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=C1[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_10][Ring1][:1frag_56][Ring2][:1frag_26][Branch]
4.203195
null
null
0.067076
[ "C", "C", "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", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ -1.65931376, -1.27417928, 3.52114013 ], [ -1.73810693, -1.0850203, 2.32463242 ], [ -1.5055615, -1.46831945, 4.88945328 ], [ -2.46523777, -2.01092714, 5.67507082 ], [ -2.1542349, -2.37302574, 8.23631157 ], [ -2.2981955, -2.2022...
null
null
null
null
null
null
null
null
null
null
null
null
8.167578
0.884677
22.641754
98.209029
optomechanics
02daf862505dcee7354f69b207013228
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C(Cl)=N1
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:3frag_37][Ring2][:0frag_20][pop][Branch]
4.133156
null
null
0.264469
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.73968774, -1.5083254, 2.25116863 ], [ -2.29382809, -1.96149938, 3.39130128 ], [ -1.8488976, -1.62189502, 4.69964569 ], [ -2.43113536, -2.08772125, 5.82898763 ], [ -1.99830791, -1.74773966, 7.10440721 ], [ -1.62885937, -1.45...
null
null
null
null
null
null
null
null
null
null
null
null
8.581057
3.405322
18.238697
22.607956
optomechanics
02db013c47c1bc3caaf4bece4232a96f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][N][:1frag_41][#Branch][:1frag_65][Ring1][:1frag_41][Branch][Ring2][:1frag_41][Branch][C][C][Ring1][C][C][C][Ring1][C][:2frag_53][C]
4.240237
null
null
0.183003
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.76121377, -0.59062585, 1.54877409 ], [ -3.73373951, -0.81184795, 2.45394947 ], [ -3.54927189, -0.77707617, 3.86380041 ], [ -4.54427168, -1.00574303, 4.75304944 ], [ -4.35442193, -0.97118924, 6.12787978 ], [ -4.19551983, -0....
null
null
null
null
null
null
null
null
null
null
null
null
7.992013
2.444791
15.849365
41.520602
phonon
02db12658810ac23897357b759f5d619
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][=C][=Branch]
3.178653
null
null
1.402405
[ "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", ...
[ [ 2.5930889157842407, 1.1932691101359008, 2.883700989996367 ], [ 1.4526470020896292, 1.0231458393467683, 2.496610518023006 ], [ 3.922966696529473, 1.3866557390781387, 3.3243300886257536 ], [ 5.002612972042042, 1.082250195138774, 2.442077320084426 ], [ ...
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).
0.111413
[ 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, 2.4548898612704317e-13, 9.784463820758371e-13, 2.1940960333310944e-12, 3.986435747477257e-12, 6.103843992744107e-12, 8.811027428501372e-12, 1.188938791168992e-11, 1.5561937155572636e-11, 1.9728434164090203e-11, 2.4398726095054002e-11, 2.930879497431427e-11, 3.4829548967163504e-11, 4.112...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
02ecbb10b6b2c781621a3521edf283f5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C#N)C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch]
4.233846
null
null
0.269827
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.6278506, -2.10336041, 1.82856277 ], [ 2.22162458, -2.85685258, 2.77688375 ], [ 2.14477026, -2.77383483, 4.19841796 ], [ 1.4213029, -1.88953935, 4.92777599 ], [ 1.4136997, -1.88912377, 7.53230322 ], [ 1.42095312, -1.89529818,...
null
null
null
null
null
null
null
null
null
null
null
null
9.851166
2.760317
21.777152
85.110387
optomechanics
02f10f73cb06feea572d62b0bab38d5b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2C(=N1)C([H])=C([H])C([H])=C2C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][Ring2][:0frag_41][Ring1][Ring1][:1frag_65][Ring1][:1frag_41][C][Ring1][:1frag_41][Ring1][Ring1][Ring1][:1frag_65][C][:4frag_57][Branch][Ring2]
3.929982
null
null
0.309546
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.76728842, -2.25075751, 3.51340526 ], [ -1.11907917, -1.45255219, 2.64856172 ], [ -2.30798119, -2.91703434, 5.80334019 ], [ -1.65615525, -2.11811078, 4.92649651 ], [ -2.19962224, -2.78400983, 7.18231524 ], [ -2.1106087, -2.6...
null
null
null
null
null
null
null
null
null
null
null
null
9.486644
2.857537
20.28862
65.393281
optomechanics
02f324e8f5427d9bea4463248152b45a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C([H])=C([H])C2=C([H])C([H])=C3N=C4C(=O)N([H])C(=O)N=C4N([H])C3=C2[H])C([H])=C2N=C3C(=O)N(C#N)C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Branch][:0frag_46][pop][=Branch][:1frag_41][Ring1][:2frag_56][=Branch]
4.286135
null
null
0.017097
[ "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", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", ...
[ [ 0.36618411, 0.33904721, 3.18430776 ], [ 0.31915643, 0.72565349, 4.4757582 ], [ -0.41980592, 2.26529183, 6.24298093 ], [ -0.3652194, 1.88005717, 4.94271208 ], [ 0.19623953, 1.57627653, 7.27877927 ], [ 0.70182043, 1.0160357, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.03306
0.63087
22.9442
111.439308
phonon
02fb73a6a3b5ceb541401d7922199600
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=Branch][Ring1][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch]
3.178653
null
null
1.415194
[ "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", ...
[ [ 2.5905046896571897, 1.1927484927236571, 2.886251126360308 ], [ 1.450389831044692, 1.0228390970574675, 2.498067961095925 ], [ 3.91999830514886, 1.3855589976280551, 3.328291881127565 ], [ 5.000443622045984, 1.0816580003180714, 2.446861394495177 ], [ ...
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).
0.110406
[ 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, 2.4552530689982144e-13, 9.88159424078483e-13, 2.2106244786102014e-12, 3.909509001254197e-12, 6.144738797647653e-12, 8.771615378488917e-12, 1.1896750945483703e-11, 1.5542405903956613e-11, 1.9647186655369353e-11, 2.4270585541330547e-11, 2.917671312885339e-11, 3.495318617874332e-11, 4.0684...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
030a27573c7c4239858e195115a4c28d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1][Ring1][Ring1][Ring2][:0frag_41][C][C][Ring2][:0frag_41][C][C][C][:2frag_56][Branch]
3.818774
null
null
0.173343
[ "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" ]
[ [ 0.07065033, -1.70973842, 2.7219439 ], [ -0.04542391, -2.14812886, 3.98873582 ], [ -1.37821809, -0.88263249, 5.8394994 ], [ -0.7558616, -1.47669662, 4.97702644 ], [ -2.06178975, -0.23335926, 6.79371758 ], [ -2.68139929, 0.35989...
null
null
null
null
null
null
null
null
null
null
null
null
7.948558
1.543136
18.882738
62.701465
optomechanics
030cc3129841fb070da43b5aa6d7c385
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H]
[:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Ring1]
4.030694
null
null
0.3328
[ "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" ]
[ [ -0.86620189, 1.12775511, 2.86060813 ], [ -0.09769758, 0.11981606, 3.3091337 ], [ 0.28915486, -0.38941925, 5.83438793 ], [ 0.09944431, -0.14015277, 4.65976039 ], [ 0.5030416, -0.66924868, 7.17569127 ], [ -0.04802271, 0.05337873...
null
null
null
null
null
null
null
null
null
null
null
null
8.958165
3.028843
20.241613
35.555618
optomechanics
030e2866a95b09cba530168e2853e989
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C(=O)N([H])C([H])([H])[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][C][:1frag_41][Ring1][:2frag_56][Branch][:2frag_7][Ring2][pop][Ring1]
3.811889
null
null
0.336523
[ "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", "H" ]
[ [ -0.77508758, 1.61122689, 2.65466085 ], [ -0.19019695, 0.56800172, 3.26955883 ], [ -0.04750319, 0.3864794, 4.67679212 ], [ -0.47194092, 1.23299803, 5.64695024 ], [ -0.29710939, 0.96200349, 6.99697179 ], [ -0.15348062, 0.7238901...
null
null
null
null
null
null
null
null
null
null
null
null
9.250285
2.98913
22.804882
37.476629
phonon
03155c2450adda9bfe7f3f51f9fecf3e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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_55][=Branch][:7frag_64][O][:1frag_0][=N][:1frag_1][C]
2.816667
null
null
0.74782
[ "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" ]
[ [ -1.7300989175202022, 0.7597502643718544, 3.5918996461576778 ], [ -1.687752939116166, 0.12539345741842983, 2.5539845897245703 ], [ -6.784214175269315, -1.088112936325188, 7.183188486625023 ], [ -6.784286593556963, -0.3641233307608069, 8.397725628014406 ...
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).
0.226119
[ 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, 1.2924405469461053e-13, 5.150208059502559e-13, 1.1637210292625433e-12, 2.0591221869953324e-12, 3.2302747716289604e-12, 4.654267422854463e-12, 6.3445602938028145e-12, 8.263100273464552e-12, 1.0474434687657297e-11, 1.2899730762738759e-11, 1.5584863261031145e-11, 1.8535032883515434e-11, 2....
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03165137e5be4264d2258c56799697a3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][Ring1][C][:1frag_65][Ring1][:0frag_41][C][:1frag_65][Ring1][Ring2][Ring2][Ring2][C][Ring2][Ring1][#Branch][Ring2][Ring1][:2frag_56][Branch]
3.753388
null
null
0.303599
[ "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" ]
[ [ 1.31829556, -1.65230287, 2.42901376 ], [ 2.02499307, -2.52351041, 3.17022047 ], [ 2.00725187, -2.50755615, 4.56160233 ], [ 2.00361994, -2.5072457, 5.77642 ], [ 1.2904105, -1.63988731, 7.91317569 ], [ 2.00652977, -2.51298341, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.366203
2.523205
19.80722
34.451662
phonon
03186f97e0fb5c4f63f56c269c44d497
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][C][:0frag_65]frag_15][Ring1][:7frag_64][O][:1frag_0][Ring2][=Branch][:1frag_1][Ring2]
2.816667
null
null
0.727998
[ "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" ]
[ [ -1.7194366088372617, 0.7357927605345593, 3.601710388517355 ], [ -1.6741575987948956, 0.10168039870470878, 2.563765174587425 ], [ -6.784714601696438, -1.1036774214117908, 7.182308889319188 ], [ -6.788201213232604, -0.37710189057432153, 8.395295594085182 ...
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).
0.232276
[ 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, 1.4274996115726246e-13, 5.857147449342404e-13, 1.262353286138329e-12, 2.2682313926408737e-12, 3.5617652490577134e-12, 5.136275953165903e-12, 7.00166443920458e-12, 9.173499633530202e-12, 1.1617443985978415e-11, 1.434469903971447e-11, 1.7280666481100937e-11, 2.055013277602047e-11, 2.40884...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
031d7a61ca45911b244dd1956531d829
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CS[Au])=C([H])C#CC([H])=C([H])C#CC(=O)OC1=NC(Cl)=NC(C2=C([H])C([H])=C([H])C([H])=C2[H])=C1[H]
[:1frag_65][N][:0frag_41][Ring1][:1frag_65][C][:0frag_41][Branch][:0frag_65][Ring1][:1frag_10][Ring1][:1frag_37][Branch][:0frag_20][pop]frag_43][Branch][:3frag_0][Branch]
3.783377
null
null
0.151993
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.9014367, 0.60057362, 2.37143428 ], [ -1.86912836, 0.65885683, 3.58357579 ], [ -2.80763159, 1.00416843, 5.78174184 ], [ -1.76633856, 0.70807564, 4.96937785 ], [ -2.6885237, 1.04735498, 7.16564524 ], [ -2.59172486, 1.08567632...
null
null
null
null
null
null
null
null
null
null
null
null
7.896623
1.337708
23.09367
48.29101
phonon
031e94ceb7cbf51488b473bbb10a97cf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Ring1][:7frag_64][O][:1frag_0][=N][=Branch][:1frag_1]frag_28][Ring2]frag_47][=Branch]
2.816667
null
null
0.781274
[ "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" ]
[ [ -1.7283333588648788, 0.7468939117659115, 3.595184529361895 ], [ -1.6842833341045802, 0.11384107027305523, 2.556548894215285 ], [ -6.790972717405314, -1.0945627856576088, 7.1784760833031624 ], [ -6.793395526937998, -0.3688794323972202, 8.391999588982905 ...
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).
0.216436
[ 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, 1.2802817616827666e-13, 5.122071386823301e-13, 1.1539848937536235e-12, 2.0445819516601293e-12, 3.192518948855194e-12, 4.608134620415205e-12, 6.235338200627494e-12, 8.143006234584416e-12, 1.0322359286774052e-11, 1.2709727367776757e-11, 1.5376852569026767e-11, 1.8310526705977992e-11, 2.15...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
033796b4e4d67798839f5e93c54d12cb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(=C([H])C([H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])C([H])([H])[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:0frag_41][C][Ring1][:1frag_65][Ring1][:1frag_50][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Ring2]
4.020547
null
null
0.122024
[ "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", ...
[ [ 0.03486499, 1.45461807, 2.99640056 ], [ 0.02801209, 0.28353574, 3.66553376 ], [ -0.00138107, -2.16108953, 3.90959005 ], [ 0.00986759, -1.03911624, 3.14982549 ], [ -0.00614846, -2.16330636, 5.30106399 ], [ -0.01435852, -2.17756...
null
null
null
null
null
null
null
null
null
null
null
null
8.018959
1.160829
20.834949
77.857581
optomechanics
033c53cc67f93af960542fab8afe8ab4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C#CC([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C#CC([H])=C([H])S[Au]
[:0frag_41][=N][:1frag_65][C][:0frag_41]frag_37][Branch][:0frag_65][Branch][:1frag_41][Ring1][:1frag_65][C][:0frag_41][C][:4frag_56][Branch][Ring2]
4.235059
null
null
0.115829
[ "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" ]
[ [ -2.55501611, -0.40266553, 3.71714318 ], [ -2.01643093, -0.32749018, 2.48848389 ], [ -3.91809924, -0.59515207, 3.92698268 ], [ -5.10598351, -0.76300408, 4.11494504 ], [ -7.01844175, -1.03329835, 5.57300782 ], [ -6.46502281, -0....
null
null
null
null
null
null
null
null
null
null
null
null
8.548299
1.13681
18.278867
164.616944
optomechanics
0349c77863f60d3056f51dfae3c2871f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(N2N=C([H])C([H])=C2N2C(=O)N=C3C(=NC4=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C4N3[H])C2=O)=C2N=C([H])N([H])C2=N1
[:0frag_41][C][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][Ring1][:2frag_56][Branch][:2frag_29][Ring1][:3frag_22][C][pop][Branch]
4.106545
null
null
0.057962
[ "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", "N", "N", "C", "N", "C", "C", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", ...
[ [ 3.33514809, -0.69344664, 2.98194098 ], [ 2.53375162, -0.55188485, 1.91200048 ], [ 5.58187845, -0.80815002, 3.96274876 ], [ 4.75606519, -0.70900558, 2.89236652 ], [ 5.13177692, -0.91999163, 5.27394882 ], [ 4.73760081, -1.010486...
null
null
null
null
null
null
null
null
null
null
null
null
8.678879
2.010423
20.665129
65.455218
optomechanics
0355602556d8bc36e6b730d79c8f65a3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][C][C][Ring1][C][Ring1][Ring2][C][C][:0frag_41][Ring1][C][:2frag_56][Branch]
3.882566
null
null
0.360096
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.46598036, 1.42012325, 2.45670933 ], [ -0.67628369, 0.611812, 3.18265799 ], [ -0.68267333, 0.59139805, 4.57344041 ], [ -0.67364043, 0.56093972, 5.78811099 ], [ -0.66912034, 0.5376632, 7.17602117 ], [ 0.13733054, -0.27366326,...
null
null
null
null
null
null
null
null
null
null
null
null
9.357312
3.138638
22.127689
38.34536
optomechanics
0355fe9a6452c688bdbadea70f55b982
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1][:1frag_41][Ring1][:1frag_65][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:3frag_37][C][:0frag_20][pop][Ring1]
4.216307
null
null
0.36003
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.22992303, 1.67725, 2.42838813 ], [ -0.58753018, 0.76984394, 3.18170318 ], [ -0.6013115, 0.77154743, 4.60448434 ], [ 0.05135978, -0.14475832, 5.35739592 ], [ 0.03806271, -0.13517139, 6.7470332 ], [ 0.033061, -0.13093742, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.052921
3.510663
16.90238
36.304164
optomechanics
0358eac0547dca0620a3f3f7da58562d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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]
[:0frag_41][C][:0frag_41][=N][:1frag_41]frag_37][Ring2][:1frag_65][Branch][=Branch][:0frag_41][Branch][C][:1frag_65][=N][C][:1frag_41]frag_37][Branch][:2frag_53][C]
4.438662
null
null
0.322606
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.59586511, 1.24559258, 4.05657704 ], [ 0.96740469, 0.72593229, 2.98665261 ], [ 1.86697244, 1.44215654, 6.48411619 ], [ 1.24656982, 0.92328498, 5.39618941 ], [ 1.51100332, 1.11974785, 7.81830694 ], [ 2.12706096, 1.64570539, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.949035
4.62281
22.298136
41.485837
optomechanics
0359e396ec56fc899218093dc996d027
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])S[Au]
[:0frag_41][=N][:1frag_65][Branch][:1frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][N][:4frag_56][C]
4.078251
null
null
0.291062
[ "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" ]
[ [ -0.7612507, -2.53815578, 3.67616924 ], [ -0.54447111, -1.99188256, 2.46593706 ], [ -0.9593893, -1.78998125, 4.83389288 ], [ -1.12558813, -1.11858238, 5.8323149 ], [ -1.30017828, -0.34054656, 6.97072349 ], [ -1.44916112, -0.835...
null
null
null
null
null
null
null
null
null
null
null
null
9.000359
2.82314
22.149482
36.914354
optomechanics
036aa6a4ba18b7a085670bf45c59a38f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Branch][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_41][C][:1frag_65][Branch][:1frag_65][=N][:1frag_41][Ring1][:3frag_37][C][:0frag_20][pop][Ring2]
4.42583
null
null
0.193679
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.6297873, -1.61527021, 2.26313176 ], [ -2.10043284, -2.09368266, 3.42662009 ], [ -3.08446874, -3.12112308, 3.50501134 ], [ -3.57023089, -3.61868115, 4.66791875 ], [ -2.81780341, -2.80990322, 7.02862795 ], [ -3.1648558, -3.18...
null
null
null
null
null
null
null
null
null
null
null
null
9.058024
2.120161
20.19299
86.751945
optomechanics
0377796118aa5d9deef4f99285f967a9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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=C2C([H])=C([H])C([H])=C([H])C2=C(C#CC(=O)ON2C([H])=C([H])C([H])=C2C([H])(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C12)=C([H])S[Au]
[:0frag_41][Ring1][:1frag_65][Ring1][:8frag_64][#Branch][:0frag_65][Ring1][:1frag_10][Ring1][:3frag_23][Ring1][:1frag_11][Ring1]
3.534446
null
null
0.380748
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "N", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.97682772, -0.91026236, 3.96992854 ], [ -1.24134696, -0.48450808, 2.92903188 ], [ -1.79015819, -0.42780601, 5.26268203 ], [ -1.63506432, -0.01211796, 6.39298658 ], [ 1.33768316, 2.86494606, 7.17027829 ], [ 1.51902365, 3.3542...
null
null
null
null
null
null
null
null
null
null
null
null
9.705348
3.097937
19.350465
70.516891
phonon
038087bb4498828dbcfee8d9bf9e8916
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Ring2][:7frag_64][O][:1frag_0][Ring2][:1frag_1][=N][C]
2.816667
null
null
0.839762
[ "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" ]
[ [ -1.7480686502348828, 0.7741487208170464, 3.5800256549839666 ], [ -1.704716539087261, 0.14041088749407396, 2.541780375536002 ], [ -6.804594634756561, -1.0703930279810743, 7.169890966626738 ], [ -6.804980134417736, -0.34588582570078585, 8.384114113257922 ...
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).
0.201362
[ 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, 1.346581402156613e-13, 5.380321839096314e-13, 1.208299411047109e-12, 2.1500485853503948e-12, 3.3644547651340284e-12, 4.8308518643680465e-12, 6.60826818613125e-12, 8.593267590562004e-12, 1.0915059654725834e-11, 1.3432667304857926e-11, 1.627850632068828e-11, 1.9405060891486414e-11, 2.2732...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0382552000c18ee052d67635e6c9e00e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][:1frag_41][C][=Branch][Branch][:1frag_65][C][:1frag_41][Ring1][:1frag_65][Branch][:1frag_65][#Branch][:3frag_37][C][:0frag_20][pop][Branch]
4.346847
null
null
0.443415
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.35698564, -1.5028323, 2.82736049 ], [ -0.55992872, -2.41292002, 3.79555642 ], [ -0.49254447, -2.09886423, 5.18191093 ], [ -0.69326283, -3.00993084, 6.1628226 ], [ -0.62446976, -2.69970508, 7.51535735 ], [ -0.56422975, -2.43...
null
null
null
null
null
null
null
null
null
null
null
null
9.908701
4.525749
20.717333
21.011411
optomechanics
0389d6cd29f179d5b122d63339a24f46
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(=O)C1=C(OP=O)C(C2=C(C([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C3C(=C2Cl)N=C2C(=O)N([H])C(=O)N=C2N3[H])=C2C(=C1[H])C([H])=C([H])N2[H]
[:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring2][:0frag_20][pop][#Branch][:2frag_24][#Branch][:0frag_2][pop][Ring1][:0frag_19][pop][Branch]
4.422081
null
null
0.008824
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "C", "O", "P", "O", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ -3.11191258, 1.97547978, 2.6066043 ], [ -2.00683543, 1.44194444, 2.051895 ], [ -3.28142773, 2.05935842, 3.98304904 ], [ -3.43855343, 2.12191668, 5.18673056 ], [ -3.62134977, 2.1526529, 6.56197608 ], [ -4.79442579, 2.51700336, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.732596
1.937492
15.568558
128.963094
optomechanics
038a5b94ebe66865fdf26d3e28832175
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:0frag_41][C][:1frag_41][C][:1frag_65][C][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41]frag_37][Ring2][C][:2frag_53][C][:5frag_26][Ring1]
4.058413
null
null
0.176855
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.62725367, -1.41052795, 2.94538216 ], [ -0.81161646, -2.35288079, 2.00718122 ], [ -0.80423999, -1.63628335, 4.33957778 ], [ -0.61911156, -0.67942608, 5.27851237 ], [ -0.79721219, -0.90244797, 6.63902271 ], [ -0.95405705, -1....
null
null
null
null
null
null
null
null
null
null
null
null
8.677702
2.220272
19.238673
62.670272
phonon
038f23415595ec21efd90713905921f6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][N]
2.816667
null
null
0.772941
[ "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" ]
[ [ -1.73164680822491, 0.7635107084425942, 3.5906837627980805 ], [ -1.6897896225023348, 0.1296216168667552, 2.5524736550340688 ], [ -6.784273530649809, -1.0827608353887777, 7.184861566683478 ], [ -6.784316024912849, -0.35770253930881474, 8.398755980206523 ...
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).
0.21877
[ 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, 1.28367910919025e-13, 5.175282403145631e-13, 1.1582531808662644e-12, 2.062095719873591e-12, 3.2351857737894507e-12, 4.6798446194651344e-12, 6.247760989119833e-12, 8.171420137759178e-12, 1.0359532676140759e-11, 1.2798774193245599e-11, 1.54949213182487e-11, 1.8494140247016233e-11, 2.17474...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03903efe02fe09c90b82dd0b38625f27
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])=C([H])S[Au])=C([H])C(Br)=N1
[:1frag_41]frag_44][Ring1][:1frag_41][N][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_10][Ring1][:3frag_37][Ring2][:0frag_38][pop][C]
4.372255
null
null
0.46574
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.48044152, -0.08644858, 2.02045512 ], [ 1.51767506, -0.02077877, 2.95647481 ], [ 1.71103526, -0.00290237, 4.36985593 ], [ 2.89788587, -0.04915356, 5.02230941 ], [ 3.074225, -0.00006731, 7.62034112 ], [ 2.98591333, -0.02374483...
null
null
null
null
null
null
null
null
null
null
null
null
10.401014
5.001739
18.769287
25.968179
optomechanics
039db33b1fbf8f1b9ba252fe7d9f4c18
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(S[Au])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][C][Ring1][C][Ring1][=Branch][Ring1][Ring1][:1frag_41][Ring2][Ring1][=Branch][C][C][Ring1][=Branch][Ring1][C][C][C][:2frag_56][Ring2][=Branch][=Branch][Ring1][=Branch]
3.256497
null
null
0.428375
[ "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.17227931, -1.00596013, 3.07248757 ], [ 0.56101798, -1.67820733, 4.17151382 ], [ 0.39628547, -1.19553674, 5.50035708 ], [ 0.84370251, -1.87872083, 6.57793014 ], [ 3.04953008, -3.53840267, 15.55335278 ], [ 2.50175712, -2.87377...
null
null
null
null
null
null
null
null
null
null
null
null
8.226095
3.204049
16.098747
25.360582
optomechanics
03a3631ab8e3aa74305eb52a7254325d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C([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])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:1frag_50][Ring1][:0frag_65][Ring1][:1frag_50][Ring1][:1frag_50][Ring1][:0frag_65][Ring1][:2frag_56][=Branch]
4.170518
null
null
0.185236
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.53847796, 1.33815568, 2.88409077 ], [ -0.49507673, 1.62944861, 4.19454348 ], [ -1.21639147, 2.98665907, 6.14402237 ], [ -1.10589429, 2.77650705, 4.80405558 ], [ -1.62528096, 3.84011171, 3.875518 ], [ -1.00640118, 2.71554343...
null
null
null
null
null
null
null
null
null
null
null
null
9.722538
2.415779
25.979145
72.331808
optomechanics
03a732b6927c4e5f0e55e636f1ad3ce5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][C][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:1frag_41][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.053927
null
null
0.316438
[ "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" ]
[ [ -0.98845771, 2.33489779, 1.94691311 ], [ -0.45973579, 1.55414742, 2.90346069 ], [ -0.4798266, 1.87973663, 4.28797991 ], [ 0.0257977, 1.07550471, 5.25321664 ], [ -0.03535269, 1.38996451, 6.60494649 ], [ -0.11205313, 1.6570373, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.982621
3.966629
17.092287
22.374408
optomechanics
03b3120132f24d96017cc993cd9a148c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][C][:1frag_41][C][:1frag_65][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:5frag_57][#Branch]
3.925859
null
null
0.204556
[ "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" ]
[ [ 2.14915148, 0.28076545, 2.38017444 ], [ 2.772119, 0.37355909, 3.56917507 ], [ 2.20667719, -0.02412728, 4.81401131 ], [ 2.85030025, 0.09634186, 5.99720435 ], [ 2.28456933, -0.27477038, 7.21167208 ], [ 1.78869552, -0.58909833, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.328177
1.808437
20.77257
56.984779
phonon
03b8d7d7dd39fca6dfadbb7f74cf793f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][=C][:7frag_64][O][:1frag_0][Ring2][#Branch][Ring1][:1frag_1]frag_55][O]
2.816667
null
null
0.755436
[ "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" ]
[ [ -1.7343617171513543, 0.7481861345977945, 3.592045460182753 ], [ -1.6890846544736782, 0.1153098753715579, 2.5533444307935325 ], [ -6.799707318505476, -1.092472749939686, 7.172001849500541 ], [ -6.802370043823574, -0.3673588227344581, 8.385863708514481 ]...
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).
0.223839
[ 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, 1.4868450437868774e-13, 5.948371135933161e-13, 1.3594249424070393e-12, 2.374764881268865e-12, 3.708872618746195e-12, 5.2968948671683336e-12, 7.273947069674769e-12, 9.496275293896517e-12, 1.1999132590312378e-11, 1.483669784252406e-11, 1.7983560821055455e-11, 2.1382381976131626e-11, 2.503...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03bc6bd47077de41a4881b0a76ab62c6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C(OC(=O)C2=C(OC(=O)C#CC3=C4C([H])=C([H])C([H])=C([H])C4=C(C#CC#CS[Au])C4=C([H])C([H])=C([H])C([H])=C34)C([H])=NC([H])=N2)C(Cl)=N1
[:0frag_65][Ring1][:0frag_65][Ring1][:8frag_64][#Branch][:1frag_65][N][:1frag_10][Ring1][:2frag_37][C][:1frag_10]frag_36][Ring2][:2frag_37][Branch][:0frag_20][pop][C]
3.68708
null
null
0.155898
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", ...
[ [ -1.40396325, 0.35922132, 3.8381467 ], [ -1.37504844, 0.72262097, 2.67526474 ], [ -1.45026546, -0.5404593, 6.23485276 ], [ -1.41771888, -0.11232715, 5.09322714 ], [ -4.55069289, 0.68328617, 8.80013682 ], [ -4.68115046, 0.097594...
null
null
null
null
null
null
null
null
null
null
null
null
8.258861
1.733691
18.727598
70.523727
thermoelectric
03be05a960131e1267303c64eecb1bbb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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 = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2C(=N1)C(C#CS[Au])=C(Br)C(C(=O)C([H])([H])S[Au])=C2[H]
[:0frag_65][Ring1][:1frag_57][Ring1][:0frag_38][pop][Ring1][:1frag_47][Ring1][Branch]
3.790671
null
null
1.6306
[ "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Br", "O", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H" ]
[ [ -0.18311286288348905, -0.4512500617063563, 3.994457964638499 ], [ 0.011390020348572321, 0.2629052001751741, 3.0277533938139496 ], [ -1.4156245646503944, -5.281087345457375, 4.1616756681682165 ], [ -1.1655898850176116, -4.337232171638567, 3.22913053904460...
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).
1.883207
[ 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, 9.488065888518804e-10, 3.793527714179845e-9, 8.536355622368319e-9, 1.517369518921896e-8, 2.3699305629065748e-8, 3.410864479747033e-8, 4.6419760479921024e-8, 6.059801904712003e-8, 7.668590029652478e-8, 9.463512640195404e-8, 1.1449512271610729e-7, 1.3618844718621403e-7, 1.5982593026819814...
Au(111) 3x4x6 slab (left and right)
Surface Green's function precomputed with DFTB+ (Slater-Koster parameters for Au). Electrode data available at https://huggingface.co/datasets/guise868/electrode_data
0.015426
-222.258499
1.319401
5.530669
[ -5.933600425720215, -5.921587944030762, -5.909575462341309, -5.897564888000488, -5.885552406311035, -5.873539924621582, -5.861527442932129, -5.849516868591309, -5.8375043869018555, -5.825491905212402, -5.813479423522949, -5.801468849182129, -5.789456367492676, -5.777443885803223, -5.7654...
[ 0.00011730034020729363, 0.000023114575014915317, 0.000003608371116570197, 0.000003277677024016157, 0.0000014655631730420282, 0.0000024968940124381334, 0.0000013641277973874821, 8.031790912355063e-7, 5.390625119616743e-7, 9.783566383703146e-7, 7.189599386947521e-7, 7.633173026988516e-7, 0.000...
null
null
null
null
optomechanics
03c0f1212894e5f713c5ca80d6e0bb2c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41]frag_42][C][:1frag_41]frag_53][=Branch][:0frag_65][Ring1][:1frag_41][N][:0frag_65][Ring1][:1frag_10]frag_48][Ring1][:3frag_37][Ring1]
4.20628
null
null
0.32106
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.65889972, 0.53270698, 2.68115813 ], [ -0.50764203, 0.18843673, 3.28218737 ], [ -0.33450055, 0.15041243, 4.6932339 ], [ 0.82931502, -0.19641086, 5.29259669 ], [ 1.13938151, -0.26159925, 7.877986 ], [ 0.9915168, -0.23054304, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.016413
3.253253
18.90992
35.209605
optomechanics
03c1ccd8d5cd330b90e1fee595c0fff8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H]
[:0frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][Ring1][:0frag_46][pop][Ring1]
4.232751
null
null
0.404306
[ "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" ]
[ [ -0.01670491, -1.12794626, 4.4000437 ], [ -0.0565444, -0.5867133, 3.16704905 ], [ 0.17545831, -2.512125, 4.66700637 ], [ 0.22229556, -3.05176236, 5.91041267 ], [ 0.08593287, -2.31847035, 7.08194637 ], [ -0.03019698, -1.68914708...
null
null
null
null
null
null
null
null
null
null
null
null
10.89395
4.134458
24.509204
50.214483
optomechanics
03c28dd9b3f4386d7de1d1366fcbdfe9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C2C(=N1)C([H])=C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C2[H]
[:1frag_41]frag_37][C][:0frag_65][Branch][:0frag_41][Branch][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Branch][C][:1frag_65][Branch][:2frag_57][#Branch]
4.088898
null
null
0.167677
[ "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" ]
[ [ -0.1443145, 0.17722118, 3.20711099 ], [ -0.02085117, 0.53795241, 4.49590371 ], [ 0.82399865, 2.88591802, 5.25047634 ], [ 0.42906688, 1.79042924, 4.90954508 ], [ 1.41834277, 4.52383222, 6.93357404 ], [ 1.27893703, 4.14132628, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.623931
1.565303
22.402361
78.958584
phonon
03e3a6eb3f449939b8d292ed197ec6d9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][=N][:1frag_1][=N][Ring2]frag_22]frag_47][=Branch]
2.816667
null
null
0.837239
[ "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" ]
[ [ -1.747182867761044, 0.7744115643334755, 3.5804204212731414 ], [ -1.7039851706440097, 0.14065299602186795, 2.5421678059726585 ], [ -6.803242442097375, -1.0701589584888764, 7.170659661306419 ], [ -6.803742305454801, -0.34541488039075646, 8.38474132570284 ...
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).
0.201969
[ 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, 1.2352515928529262e-13, 4.95878403443395e-13, 1.1162005564627209e-12, 1.986309337495551e-12, 3.1101625181523262e-12, 4.463124314568745e-12, 6.104384792787743e-12, 7.990330619378483e-12, 1.0063705944973744e-11, 1.2450622130510958e-11, 1.4953378812965212e-11, 1.782326369825782e-11, 2.0851...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03e92940234911e1a3fde1a93e832cd2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CS[Au]
[:1frag_65][Ring1][:0frag_41][C][Ring1][Ring1][:1frag_41][Ring2][:0frag_41][C][:0frag_41][C][:1frag_65][Ring2][:1frag_65][C][C][:2frag_56][=Branch][=Branch]
4.025385
null
null
0.203847
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.24154312, 0.84960439, 2.97147814 ], [ -0.19164175, 0.35271908, 4.07846161 ], [ -0.25016571, 0.37958045, 6.49662843 ], [ -0.12001296, -0.27471264, 5.31606086 ], [ -0.16756904, -0.28456652, 7.74720055 ], [ -0.27498531, 0.2760...
null
null
null
null
null
null
null
null
null
null
null
null
9.31543
2.530913
26.879188
42.723172
phonon
03e9462641ad47e4212a4ed64baec66f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][C][:7frag_64][O][:1frag_0][=N][Ring2][=Branch][:1frag_1]frag_28][=Branch]
2.816667
null
null
0.803735
[ "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" ]
[ [ -1.743976960174529, 0.7667515612873569, 3.5836478517580197 ], [ -1.6999598465254557, 0.13339505106612431, 2.5451899322085394 ], [ -6.795045375727875, -1.0809589011292196, 7.179894938395379 ], [ -6.794689885872549, -0.35604866987005007, 8.393869862387419 ...
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).
0.210388
[ 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, 1.1465042240241252e-13, 5.63782581817357e-13, 1.3053579484695321e-12, 2.271663543038094e-12, 3.744778792613701e-12, 5.08609647453806e-12, 7.011423993480426e-12, 9.169161957478522e-12, 1.1579476960621449e-11, 1.429027556010265e-11, 1.7385396941516085e-11, 2.0678656703632114e-11, 2.425339...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03ed0f4077f2ec7eaae0d41faf45521e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])=C([H])C([H])=C([H])S[Au])C(F)=C2C(=C1Cl)N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:2frag_56][Ring2][:0frag_20][pop][Branch][:0frag_16][pop][C][:0frag_4][pop][Ring2]
4.000568
null
null
0.259295
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Cl", "F", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.72792775, -0.05830661, 1.66300879 ], [ 1.90169148, 0.01271933, 2.72272063 ], [ 2.3630694, 0.03478828, 4.06704807 ], [ 1.59925766, 0.10110609, 5.18819541 ], [ 0.18435832, 0.24478445, 5.22186872 ], [ -0.5943359, 0.21938618, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.324842
3.192762
15.888996
28.672656
optomechanics
03ed619620a216ad8d3847cd9be1ec1f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])C([H])=C([H])C([H])=C([H])C(=O)C([H])([H])[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:1frag_47][C]
3.819696
null
null
0.019841
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.11328323, 0.19740925, 4.53492717 ], [ -0.07670302, -0.01194748, 3.2176927 ], [ 1.24091557, 1.42186265, 6.3824765 ], [ 1.00710779, 1.16718669, 5.0691325 ], [ 0.92359089, 1.07450001, 8.7822889 ], [ 0.63823477, 0.77032988, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.248481
3.548797
16.794334
17.561672
phonon
03f7ad9ee2a422d46d188d17f51f43ac
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=C][:7frag_64][O][:1frag_0][Ring2][:1frag_1][=N][C]
2.816667
null
null
0.820353
[ "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" ]
[ [ -1.748303363582704, 0.7748097309592241, 3.5798724084907225 ], [ -1.7051953263572712, 0.14138009623699507, 2.5414209703300727 ], [ -6.805684875971209, -1.070192254356937, 7.168059211991423 ], [ -6.8064487700608085, -0.3458129315379077, 8.382359266332742 ...
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).
0.206126
[ 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, 1.1703195378943987e-13, 4.688584590017975e-13, 1.0509894820751042e-12, 1.870081129881629e-12, 2.92542574366339e-12, 4.211971483397692e-12, 5.6935428593973825e-12, 7.568289744908085e-12, 9.532334990791647e-12, 1.1746613230723124e-11, 1.4205441510595218e-11, 1.6943776243172337e-11, 1.9920...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
03fa3fe5d343a39b4d322c7f6b59a00f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(OC(=O)N2C(=O)N=C([H])C(I)=C2OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=N1
[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:1frag_10][Ring1][:2frag_53][Branch][:0frag_34][pop][#Branch][:1frag_10][C][:1frag_37][C]
4.309187
null
null
0.257614
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "N", "C", "C", "C", "N", "I", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.72954653, 0.98221808, 3.07807714 ], [ -1.83584346, 0.40005152, 2.58299375 ], [ -0.58765033, 1.9955177, 5.47367388 ], [ -0.66453062, 1.51950801, 4.35778282 ], [ -0.51572316, 2.53561637, 6.74870936 ], [ 0.5999744, 3.12184603,...
null
null
null
null
null
null
null
null
null
null
null
null
9.043807
2.705624
16.11329
80.342715
optomechanics
03fb3da722087410a72401f63263a7d1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C([H])=C([H])S[Au])C([H])([H])[H])=C([H])C1=C(F)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:2frag_56][#Branch][:2frag_33][pop][Ring1][:0frag_16][pop][C]
4.049848
null
null
0.245343
[ "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", "F", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.14570466, -1.44143639, 2.87897298 ], [ -0.05713208, -2.33025984, 3.88196199 ], [ -0.14698224, -3.02990646, 6.18784209 ], [ -0.27495487, -2.0369786, 5.26799922 ], [ -0.63748728, -0.64277023, 5.6783854 ], [ -0.50507985, -2.73...
null
null
null
null
null
null
null
null
null
null
null
null
8.371756
2.357021
20.19098
38.565003
phonon
0403bd5f152858e8d0874dba33a3be5c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1]
3.178653
null
null
1.374233
[ "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", ...
[ [ 2.592808260268233, 1.192781499623666, 2.8840914229945427 ], [ 1.4523545510286464, 1.0229986988787683, 2.4968509008096413 ], [ 3.922566588589425, 1.3859180547836185, 3.3251932587957693 ], [ 5.00254528472819, 1.0818795778092547, 2.4432401568566497 ], [...
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).
0.113697
[ 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, 2.655034124412342e-13, 1.0628585685179548e-12, 2.3403748557193627e-12, 4.321281613789418e-12, 6.598893306786202e-12, 9.57376105475971e-12, 1.2924453174356643e-11, 1.7012188532894434e-11, 2.1513136758133378e-11, 2.658466675964366e-11, 3.190168962330375e-11, 3.7991970680550935e-11, 4.4500...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0405494fe457c79a70f107b79739f4bc
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][=N][Ring2]
2.816667
null
null
0.792623
[ "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" ]
[ [ -1.7390905367288803, 0.7695194240970747, 3.5859585098889606 ], [ -1.6968581005657073, 0.13632614426170525, 2.547315687383201 ], [ -6.789823545186667, -1.0761498855714093, 7.183534230800568 ], [ -6.789507870768255, -0.35042705510983296, 8.397028814074735 ...
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).
0.213337
[ 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, 1.387536190545352e-13, 5.560862100656427e-13, 1.2514438270383454e-12, 2.223118173924621e-12, 3.476739078925317e-12, 5.012763641676354e-12, 6.8537736250262604e-12, 8.962665679068671e-12, 1.1328799010001944e-11, 1.3976403367976786e-11, 1.6945677500102008e-11, 2.0153826524316187e-11, 2.363...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0411fdd6472b0eaf5c3caafa34888158
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])C1=C2C(=C([H])C([H])=C1C#CC#CC([H])=C([H])S[Au])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_41][Ring1][Ring1][Ring1][:0frag_65][Ring1][Ring1][:1frag_65][C][Ring2][Ring1][:2frag_56][#Branch][:2frag_32][Ring2][C][C][pop][Ring2]
4.087581
null
null
0.281598
[ "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" ]
[ [ 2.61754773, 0.08233126, 3.69584347 ], [ 1.64625957, 0.04747571, 2.76509308 ], [ 2.12651508, 0.0663445, 6.25634676 ], [ 2.34601168, 0.07291035, 5.05721512 ], [ 1.87507838, 0.0611814, 7.57261357 ], [ 1.69699556, 0.06035466, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.457075
2.627611
18.320152
39.786634
optomechanics
04198232a1ec68b1619b05f987083016
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=NC(Cl)=N1)=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring1][:2frag_33][Branch]
4.069864
null
null
0.171638
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.9989494, -1.36647121, 2.71096193 ], [ 0.28967319, -0.38246194, 3.28848426 ], [ 0.17142162, -0.21063444, 4.6950301 ], [ -0.54342721, 0.7822524, 5.27674635 ], [ -0.6556843, 0.94744546, 6.68207388 ], [ -1.36923761, 1.94204101, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.046301
1.660081
18.797735
62.048954
optomechanics
0422256045ca39141fb3164c4b866fa7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch]
4.005779
null
null
0.363123
[ "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" ]
[ [ 0.77628927, -0.7162835, 3.04360356 ], [ 1.29636045, -1.2223124, 4.17955085 ], [ 2.32481958, -2.20367474, 4.22547937 ], [ 2.83951694, -2.7195447, 5.36968963 ], [ 2.07854978, -2.04524982, 7.76950449 ], [ 2.4271813, -2.35178071, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.106974
3.296475
19.544273
34.35778
optomechanics
0425879dd3ddff24edebf88bf6f24166
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(C([H])([H])[H])C(=O)C2=NC2=C([H])C([H])=C(C([H])=C([H])C#CC([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])C(Cl)=C21
[:0frag_41][Ring1][:1frag_50][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][#Branch][:0frag_20][pop][=Branch][:0frag_5][pop][Ring1][:1frag_10][Ring1]
3.948356
null
null
0.335299
[ "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", "C", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.02265171, 3.80895723, 2.50347874 ], [ -0.01803736, 2.77831962, 1.6357618 ], [ -0.00622251, 5.00493521, 4.58812753 ], [ 0.03081463, 3.80741415, 3.93442638 ], [ 0.12192388, 2.52538012, 4.6902136 ], [ 0.02949974, 5.13860212, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.226295
3.114093
19.635395
44.356244
optomechanics
043b230482342f13f0fed95beb0f7648
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(S[Au])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring2][:1frag_41][Ring1][=Branch][Branch][C][Ring2][Ring1][C][N][Ring2][Ring2][Ring2][Ring2][Ring1][Ring2][Ring2][C][:2frag_56][Ring2][=Branch][=Branch][=Branch][N]
3.256497
null
null
0.428368
[ "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.17224404, -1.00594782, 3.07246093 ], [ 0.56099195, -1.67819983, 4.17148047 ], [ 0.39626645, -1.19553568, 5.50032712 ], [ 0.8436874, -1.87872261, 6.57789738 ], [ 3.04945423, -3.53846324, 15.55332618 ], [ 2.50170218, -2.873818...
null
null
null
null
null
null
null
null
null
null
null
null
8.226041
3.204
16.098721
25.360566
optomechanics
043eb118cba74f0064b63afa1d9ad26e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(F)C(Cl)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:0frag_41][C][:0frag_41][Ring1][:1frag_65][C][:0frag_41][C][:2frag_56][Ring1][:0frag_16][pop][Ring1][:0frag_20][pop][Ring2]
4.14044
null
null
0.304567
[ "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", "F", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.56988902, 1.43309577, 2.388348 ], [ -0.76783724, 0.68138605, 3.16485954 ], [ 0.01026775, -0.05797534, 5.36729447 ], [ -0.79931483, 0.69914563, 4.58327796 ], [ 0.78718252, -0.78627869, 7.56785437 ], [ -0.02572314, -0.0318030...
null
null
null
null
null
null
null
null
null
null
null
null
10.4739
3.931381
21.772547
52.604866
optomechanics
043f9b516d053b4af49eb248a9c87401
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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(S[Au])C([H])([H])[H])=C([H])C([H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1C#N
[:1frag_50][Ring1][:1frag_65][#Branch][:0frag_41][Ring1][:1frag_41][C][:1frag_65][Branch][:2frag_56][=Branch][#Branch][:0frag_46][pop][Ring1][:0frag_46][pop][Ring2]
4.286953
null
null
0.353796
[ "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", "H", "H" ]
[ [ 0.11561867, 2.91734254, 3.49289522 ], [ 0.07992723, 2.30936454, 2.28347997 ], [ -0.02306268, 3.0865635, 1.01589351 ], [ 0.20124103, 2.23144629, 4.69647791 ], [ 0.26837683, 1.61850409, 5.74531575 ], [ 0.29161143, 1.46692206, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.581512
3.535722
21.046403
36.416754
optomechanics
044410048bd080496920e199cdfba082
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][C][:1frag_65][C][:0frag_41][Ring2][:0frag_41][Branch][Ring2][:1frag_65][Ring1][Ring2]frag_41][Ring1][C][:1frag_65][C][Ring1][:2frag_56][C][Ring2]
4.033276
null
null
0.323732
[ "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" ]
[ [ -0.89557008, 0.77051165, 2.99419615 ], [ -1.51645586, 1.28925387, 4.06745224 ], [ -1.13350714, 0.9867528, 5.37127426 ], [ -0.80952516, 0.730124, 6.51387951 ], [ -1.03438422, 0.92398861, 8.92571567 ], [ -0.43128834, 0.42628276,...
null
null
null
null
null
null
null
null
null
null
null
null
9.13523
2.96603
24.33444
30.363733
optomechanics
0445827374544e4f41ff8491bbfd9b51
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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]
[:0frag_41][C][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][Ring1][:0frag_41][Ring1][Ring1][C][C][:1frag_65][Ring1][:2frag_56][=Branch]
3.990442
null
null
0.427475
[ "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" ]
[ [ 1.18625288, 0.12569069, 3.10655162 ], [ 2.23675026, 0.22325575, 2.27469637 ], [ 0.23502464, 0.04209378, 5.35792478 ], [ 1.297943, 0.14143879, 4.5240982 ], [ 0.35217815, 0.05740113, 6.74166356 ], [ 0.44636764, 0.06955387, 7...
null
null
null
null
null
null
null
null
null
null
null
null
10.552382
4.025982
22.319629
49.354477
optomechanics
04571c5c11ee650c80462aa616f95d1c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CS[Au])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C1=C([H])C(Cl)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_65][C][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][:2frag_56][Ring2][:0frag_20][pop][Ring2]
4.164122
null
null
0.184041
[ "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", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.13149074, 0.11745913, 4.0926666 ], [ 0.19949702, 0.67762537, 3.01772767 ], [ 0.04081981, -0.5805614, 5.29164476 ], [ 0.16109972, 0.00873178, 6.50469228 ], [ 0.06488182, -0.69992565, 7.69530814 ], [ -0.02170244, -1.31926434, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.731263
1.762641
23.221534
67.645436
optomechanics
0457a1397e2ae75573a1088553e15679
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])C1=NC(=O)N(C#N)C(C2=NC(=O)N([H])C(OC(=O)C#CC3=C4C([H])=C([H])C([H])=C([H])C4=C(C#CS[Au])C4=C([H])C([H])=C([H])C([H])=C34)=C2[H])=C1[H]
[:0frag_65][Ring1][:8frag_64][#Branch][:1frag_65][Ring1][:1frag_10][Ring1][:2frag_53]frag_36][Ring2][:2frag_53][#Branch][:0frag_46][pop][#Branch][:1frag_52][Ring1]
4.079364
null
null
0.162377
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "O", "C", "N", "C", "C", "C", "N", "O", "C", "N", "C", "C", "C", "N", "N", "C", "C", "N", "Au", "S", "H", "H", "H", "H", ...
[ [ 0.60475066, -1.93108754, 3.52417275 ], [ 0.63410917, -1.93667602, 2.31014697 ], [ -0.64220608, 1.64767602, 5.35079924 ], [ -0.7064424, 1.73510763, 6.75235661 ], [ -0.36458677, 0.66477245, 7.52730524 ], [ 0.05923517, -0.5500013...
null
null
null
null
null
null
null
null
null
null
null
null
8.954914
2.052962
21.282221
75.714492
optomechanics
045e4b70708b60fa44ab7fec843f9fe6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][#Branch][:0frag_41][Branch][:1frag_65]frag_39][=Branch][:0frag_41][Branch][:0frag_65][Branch][:0frag_41][Ring1][:1frag_65][Branch][:0frag_65][N][:5frag_57][Ring1]
4.195672
null
null
0.100645
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.17630458, -2.0003714, 2.23349883 ], [ -1.57229255, -2.60595282, 3.36692197 ], [ -1.67010108, -2.76035033, 5.81668803 ], [ -1.26901099, -2.14333445, 4.68057758 ], [ -2.4281599, -3.92727136, 5.84648753 ], [ -3.09028871, -4.94...
null
null
null
null
null
null
null
null
null
null
null
null
7.888323
0.974428
21.223486
80.021475
optomechanics
04921e6962aaea18e6c90667c7bbf8bd
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(C2=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])=N2)=N1
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:3frag_37][Ring1][:1frag_37][Ring1]
4.043535
null
null
0.157429
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.30604418, 1.26127896, 2.6589699 ], [ -2.01621635, 1.9576813, 3.56422015 ], [ -3.0092185, 2.92770236, 3.24179806 ], [ -3.7191694, 3.6247576, 4.16014063 ], [ -3.56666083, 3.47930543, 5.53568689 ], [ -3.44163121, 3.36078858, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.482952
1.966524
19.407345
64.97565
optomechanics
049949b988d876882a76c9de708f9d7b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C1[H]
[:0frag_41][Ring2][:1frag_41][Ring1][:1frag_65][C][Ring2][:1frag_41][C][C][:1frag_41][C][:1frag_65][C][Ring2][C][Ring2][C][:3frag_6][Ring2]
4.004468
null
null
0.415149
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.63581462, 1.25835247, 3.99155208 ], [ -1.28149715, 0.58302674, 2.88659548 ], [ -1.630035, 0.67815606, 5.29300829 ], [ -1.92756482, 1.36903758, 6.41669899 ], [ -1.87443285, 0.81308255, 7.69087311 ], [ -1.80414737, 0.33952227...
null
null
null
null
null
null
null
null
null
null
null
null
9.090466
3.92821
19.255984
20.041842
phonon
049f77b26c00e83d0c07c83e74a9d3c8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=Branch][:7frag_64][O][:1frag_0][=N][:1frag_1][=C]
2.816667
null
null
0.82366
[ "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" ]
[ [ -1.7491175064687516, 0.7789592659415714, 3.578501355783953 ], [ -1.7067142836253288, 0.14535101673314174, 2.5401340066675453 ], [ -6.8021635601008095, -1.0681245973685345, 7.1716942677786655 ], [ -6.801724273874247, -0.3441017969861926, 8.38620738840046 ...
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).
0.205298
[ 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, 1.312246887758342e-13, 5.250183968130706e-13, 1.1804428962092217e-12, 2.09659069619339e-12, 3.2807749572594247e-12, 4.714861313870333e-12, 6.399572712034729e-12, 8.375440098407072e-12, 1.0652836252011966e-11, 1.3164123437159336e-11, 1.5945779419102024e-11, 1.8886897254488666e-11, 2.2222...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
04a33f2206baffd4f9a3bed424a7b67b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][O][:7frag_64][O][:1frag_0][Ring2][C][:1frag_1]frag_15][Ring2]
2.816667
null
null
0.777673
[ "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" ]
[ [ -1.7320245116093422, 0.7499195201161587, 3.5926404053642447 ], [ -1.6871398600274097, 0.11594478178753312, 2.5546001243749683 ], [ -6.793432129989199, -1.0921149890985, 7.177471619026761 ], [ -6.795307400177659, -0.3667445064721888, 8.391183980638386 ]...
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).
0.217439
[ 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, 1.4258761543445991e-13, 5.70053769813339e-13, 1.282592088092116e-12, 2.2832241739628722e-12, 3.5547021055848393e-12, 5.131793427703979e-12, 7.001554717944725e-12, 9.12754941073679e-12, 1.1606741609493376e-11, 1.4322176257464125e-11, 1.7276419878031746e-11, 2.0574160430886224e-11, 2.4179...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
04aef279fe1d9784b9501c19b27e427f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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])S[Au])=C(Cl)C([H])=N1
[:1frag_41][C][#Branch][:1frag_41][C][:1frag_65][Branch][:1frag_41][C][:3frag_37][Branch][:0frag_20][pop][Ring2]
4.199202
null
null
0.396178
[ "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" ]
[ [ -2.40539409, -0.86993954, 1.9171481 ], [ -1.52506814, -0.59358858, 2.89297227 ], [ -1.8143414, -0.72445532, 4.27995965 ], [ -0.92243779, -0.43783393, 5.25706709 ], [ -1.21237405, -0.561082, 6.61097704 ], [ -1.4533054, -0.66032...
null
null
null
null
null
null
null
null
null
null
null
null
8.41597
4.004619
14.304408
18.796982
optomechanics
04b0c826f300955c8cb21c0c86ddd3c9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(N2C(=O)N=C([H])C([H])=C2C2=C([H])N=C(OC(=O)C#CC([H])=C([H])C#CC([H])=C([H])S[Au])N=C2F)=C([H])C([H])=N1
[:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:0frag_37][Ring1][:0frag_16][pop][Ring1][:2frag_53][Ring1][:3frag_37][Ring2]
4.154316
null
null
0.247851
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "F", "O", "C", "N", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.17598961, 1.94610037, 2.27816321 ], [ 1.91444846, 2.82783427, 2.97592934 ], [ 1.37826523, 3.46879025, 5.44440663 ], [ 1.62186549, 3.16531573, 4.29326918 ], [ 1.10969915, 3.82079077, 6.7597452 ], [ 0.07007459, 3.31745886, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.560232
3.214492
20.021454
52.357247
phonon
04b619bfd45b579244d43bb32084400e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=N][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1][Branch]
2.816667
null
null
0.794383
[ "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" ]
[ [ -1.737972545939084, 0.7674013358186876, 3.5867460609622923 ], [ -1.6952349694587376, 0.1338093033766031, 2.5483796415440447 ], [ -6.788418483628513, -1.076879457885275, 7.185860047658757 ], [ -6.78773794233434, -0.3508918401228644, 8.399198176451241 ],...
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).
0.212864
[ 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, 1.193362086666233e-13, 4.780684311964101e-13, 1.0766984092497323e-12, 1.9083636580707886e-12, 2.9898754912854875e-12, 4.29758745951192e-12, 5.885584554443657e-12, 7.689362167828673e-12, 9.751868583485201e-12, 1.2019838249721637e-11, 1.459806060755131e-11, 1.738232474624013e-11, 2.040389...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
04bec9bc0436239b38694a4625c8c2d9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring2][:1frag_41][Ring1][:1frag_65][N][Ring2][C][:1frag_65][C][Ring2][Ring2][Ring1][:1frag_41][C][Ring1][:2frag_56][=Branch][C]
3.923288
null
null
0.22139
[ "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" ]
[ [ 1.15413873, 2.08410706, 2.13167971 ], [ 0.65049465, 1.2137808, 3.02412966 ], [ 0.74022216, 1.40175683, 4.43126791 ], [ 0.26053392, 0.5726824, 5.39438148 ], [ -0.42932945, -0.65134636, 5.18589242 ], [ -0.88379113, -1.44358953, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.928241
2.65714
22.665155
38.289749
phonon
04c1fe72640d1ad904535b70f6ff50ba
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Ring1][:7frag_64][O][:1frag_0][Ring2][=Branch][:1frag_1][Ring2]
2.816667
null
null
0.789123
[ "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" ]
[ [ -1.742715936484474, 0.7723647095391918, 3.583345694781713 ], [ -1.7002724507589828, 0.13922804795498903, 2.5446906022080844 ], [ -6.792558805903205, -1.0731689487298663, 7.182215796482692 ], [ -6.791509853648204, -0.34793664970124155, 8.396003296306484 ...
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).
0.214284
[ 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, 1.2915093528052118e-13, 5.169880907922308e-13, 1.1643579980388785e-12, 2.064644896021539e-12, 3.223607145108609e-12, 4.6466307364323445e-12, 6.349684233269981e-12, 8.265676337826378e-12, 1.0495784796837881e-11, 1.2900659707160145e-11, 1.5602959896332536e-11, 1.8487027880764728e-11, 2.17...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
04c4b3f932f55e7564703814bf3bc8f2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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]
[:0frag_41][Ring1][=Branch][:1frag_41][Branch][:1frag_41][C][C][Branch][:0frag_41][Ring1][Ring1]frag_65][C][Ring2][:1frag_65][C][Ring2][Ring2][Ring1][:2frag_56][Ring2]
3.70681
null
null
0.344556
[ "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" ]
[ [ 1.21243204, 0.5388733, 4.34464191 ], [ 0.66133734, 0.30758098, 3.1358136 ], [ 2.5149042, 1.07518871, 4.53709951 ], [ 3.12567189, 1.32698372, 5.72494369 ], [ 2.58347361, 1.10465175, 7.01575364 ], [ 3.25679187, 1.3742023, 8....
null
null
null
null
null
null
null
null
null
null
null
null
9.683477
3.855772
22.336833
26.700223
phonon
04c5864857e46599a56b3447dc84c863
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=C][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1]frag_28][Ring1]frag_47][O]
2.816667
null
null
0.806437
[ "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" ]
[ [ -1.737955759721854, 0.7576294016785521, 3.5884597216738205 ], [ -1.6932304213730964, 0.12404662308476848, 2.5501719357283594 ], [ -6.799295020966791, -1.0830634191565085, 7.173946509959256 ], [ -6.801254766936, -0.35718668635888723, 8.387352456327577 ]...
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).
0.209683
[ 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, 1.3728054066783346e-13, 5.491771317214789e-13, 1.2365999066746292e-12, 2.1919508309126146e-12, 3.4274462608341327e-12, 4.939568719330989e-12, 6.716474598711386e-12, 8.80311188528049e-12, 1.1120226267591349e-11, 1.371857315246583e-11, 1.6651926365574e-11, 1.9811098941890926e-11, 2.319988...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
04cc42b438777e24f65a7a18112f89b1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=Branch][:7frag_64][O][:1frag_0][=N][:1frag_1]frag_28][Ring2]frag_47][N]
2.816667
null
null
0.742542
[ "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" ]
[ [ -1.729478308721764, 0.7465592321322638, 3.5948073691806375 ], [ -1.6849041080520062, 0.11344945131004425, 2.556221788187754 ], [ -6.792745262775128, -1.0944696126395241, 7.177574028686492 ], [ -6.795320324147153, -0.36868587123549595, 8.391040063367958 ...
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).
0.227726
[ 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, 1.440222724066742e-13, 5.77564634573341e-13, 1.2873560724380173e-12, 2.300607837915636e-12, 3.618670467442353e-12, 5.165516885757837e-12, 7.02189131493447e-12, 9.17684244566841e-12, 1.1646548309096616e-11, 1.4361531928963611e-11, 1.7402527335841356e-11, 2.0729487570925187e-11, 2.4352393...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
04d17f0468f14e2fcdf658e30ec1bff8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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#CC([H])=C([H])C1=C(C#N)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][Ring1][:0frag_46][pop][=Branch]
4.314391
null
null
0.261011
[ "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", ...
[ [ -0.845242, 2.61905354, 3.61317886 ], [ -0.65332385, 2.02172416, 2.42069256 ], [ -0.83339503, 2.62046644, 6.05824303 ], [ -0.6314976, 1.9962488, 4.87304215 ], [ -0.6236464, 2.00523889, 7.28420454 ], [ -0.44261626, 1.47210372, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.714785
3.578476
25.109389
66.586403
optomechanics
04daa6c753b4f1bb094d771e3d315aaa
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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([H])C(N2C(=O)N=C3C(=NC4=C([H])C([H])=C(C([H])=C([H])C#CC#CC([H])=C([H])S[Au])C([H])=C4N3[H])C2=O)=C([H])C([H])=C1[H]
[:1frag_41][Ring1][:1frag_65][#Branch][:1frag_65][Branch][:1frag_41][Ring1][:2frag_56][Branch][:2frag_0][#Branch][pop][#Branch][Branch][pop][=Branch][:1frag_1][pop][Ring1]
3.583686
null
null
0.216184
[ "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", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.23063533, 1.06295682, 2.77724337 ], [ -1.92288876, 1.73465227, 3.71449523 ], [ -1.71812971, 1.54158445, 5.07456076 ], [ -1.54408681, 1.38553326, 6.27090144 ], [ -1.34485314, 1.22221164, 7.58689584 ], [ -1.15572789, 1.077594...
null
null
null
null
null
null
null
null
null
null
null
null
8.753943
2.32726
24.784773
36.737594
phonon
04dd2c1b7e9571155b9dc1abb985b493
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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_39][pop][N][:0frag_65][Ring2]
3.178653
null
null
1.366116
[ "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", ...
[ [ 2.5919729010605073, 1.1911369657535698, 2.885500267428387 ], [ 1.4516726497041612, 1.0213942592736223, 2.497822147525032 ], [ 3.921785025536449, 1.3844206268304027, 3.326363071204707 ], [ 5.0015175974000465, 1.0801704045704137, 2.444154211575969 ], [...
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).
0.114373
[ 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, 2.2917353236472093e-13, 9.923384813523284e-13, 2.241095763827472e-12, 4.0423597628957975e-12, 6.3123282642574274e-12, 9.038832182728385e-12, 1.2271387031526082e-11, 1.5953273424518244e-11, 2.0189567032091738e-11, 2.4986020197292902e-11, 3.0048141058669486e-11, 3.596708000874749e-11, 4.1...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
04e77e625edbd238d0c8f81ca9ea81fb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CS[Au])=C([H])C#CC([H])=C([H])C([H])=C([H])C1=C(F)C(F)=C2N=C3C(=O)N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_65][#Branch][:0frag_41][C][:1frag_65][#Branch][:0frag_41][Ring1][:1frag_41][#Branch][:2frag_56][Ring1][:0frag_16][pop][Ring1][:0frag_16][pop][#Branch][:2frag_33][C]
4.229017
null
null
0.289271
[ "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", "F", "F", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ 1.4651346, 1.03811001, 3.68353283 ], [ 1.46431045, 1.15715731, 2.47484191 ], [ 2.21250703, 1.53415998, 5.92531154 ], [ 1.41833832, 0.85787339, 5.06020215 ], [ 2.15465261, 1.34586229, 7.29880646 ], [ 2.10658993, 1.18463648, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.475772
2.954276
24.610962
40.433721
optomechanics
04f05001233519716c49efcb7165a355
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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#N)=NC(C([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][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Ring1][:0frag_46][pop][Ring2]
4.155942
null
null
0.266567
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.25301901, 1.68885139, 2.73200988 ], [ -0.31712097, 2.0679143, 4.02113033 ], [ -0.55342756, 3.41654363, 4.40954468 ], [ -0.63791447, 3.89147883, 5.67883213 ], [ -0.50604332, 3.13257099, 6.87174252 ], [ -0.60996104, 3.6811734...
null
null
null
null
null
null
null
null
null
null
null
null
9.122303
3.45915
18.310313
34.396893
optomechanics
04f3c5182646d7a80c1fe1be8d078f6b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:4frag_56][Branch]
3.849209
null
null
0.261682
[ "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" ]
[ [ -0.52706319, 0.0882541, 3.17481671 ], [ -0.97627668, 0.32939812, 4.42246229 ], [ -2.66759354, 1.32705047, 5.94772362 ], [ -2.16962326, 1.04598331, 4.71589566 ], [ -2.09726636, 0.95338592, 7.19224704 ], [ -2.64158111, 1.3028799...
null
null
null
null
null
null
null
null
null
null
null
null
9.610951
3.065528
19.543769
65.472174
phonon
04f7d99368bea80c819c7e50e483ff18
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][=C][:7frag_64][O][:1frag_0][=N][C][:1frag_1][=C]
2.816667
null
null
0.817638
[ "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" ]
[ [ -1.7429525800538164, 0.7709848544095583, 3.583084454915964 ], [ -1.6990702810039602, 0.13605274700067455, 2.5455847412930925 ], [ -6.794317852540152, -1.0702134899070472, 7.18250708945193 ], [ -6.793388677337948, -0.3438456617667604, 8.395617471435411 ...
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).
0.20681
[ 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, 1.2773998167830286e-13, 5.102645736498879e-13, 1.1507700174717694e-12, 2.0330343311614207e-12, 3.176785223768519e-12, 4.573738523333537e-12, 6.246097389306371e-12, 8.148900824955785e-12, 1.0321639376531522e-11, 1.2785419424565792e-11, 1.541641987679032e-11, 1.835033860975166e-11, 2.1606...
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