Datasets:
blaschma
/
NMO_Baseline_Relevant_Candidates

Dataset card Data Studio Files
xet
 Community
1
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⌀
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⌀
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electronic_transport__energy
listlengths
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listlengths
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optomechanics
0c0d9c12ad33369b06c55fce157e18c4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N(C2=C([H])C([H])=NC(=O)N2[H])C(C#CC([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C1[H]
[:0frag_65][N][=Branch][=Branch][:1frag_41][Branch][:0frag_65][Branch][:1frag_41][=N][:0frag_65][Branch][Ring1][=Branch][:2frag_53][Ring1][:2frag_53][Ring2]
4.395215
null
null
0.23145
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.58399524, 0.92753525, 3.95459817 ], [ 0.49055691, 1.25702783, 2.7889593 ], [ 0.67550959, 0.49112407, 5.26932003 ], [ 0.56268665, -0.80752723, 5.64048184 ], [ 0.72112518, -1.56215831, 8.1279028 ], [ 0.64949657, -1.21281273, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.468029
2.403256
16.784515
58.301218
optomechanics
0c13c9aee42a7fceb518ed7688f554bc
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])S[Au]
[:1frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:2frag_56][=Branch][C]
3.873786
null
null
0.342077
[ "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" ]
[ [ -1.7061117, -0.10469245, 2.73213744 ], [ -2.69581665, -0.15250023, 3.64365765 ], [ -3.45131798, -0.190617, 5.97457112 ], [ -2.46362596, -0.14560667, 5.04445352 ], [ -4.20908138, -0.22251973, 8.29861197 ], [ -3.21591605, -0.181...
null
null
null
null
null
null
null
null
null
null
null
null
10.708826
4.03955
24.640677
45.900717
optomechanics
0c14b36edb36cf0a7a429417c7111fb9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(F)=C(Br)C(OC(=O)C#CC([H])=C([H])C([H])=C([H])C#CC(=O)OS[Au])=N1
[:0frag_10][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:1frag_37][Ring1][:0frag_38][pop][Ring1][:0frag_16][pop][Ring1]
4.401911
null
null
0.259562
[ "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "F", "Au", "S", "H", "H", "H", "H", "H" ]
[ [ -4.21180205, 0.36170372, 2.56144645 ], [ -3.09341261, 0.27531243, 2.99065173 ], [ -1.98557316, 0.1413785, 2.2469952 ], [ -2.48075333, 0.32831115, 5.5637728 ], [ -2.73072939, 0.29964801, 4.37994037 ], [ -2.19358703, 0.36600942,...
null
null
null
null
null
null
null
null
null
null
null
null
8.040374
2.817137
18.761324
22.284553
phonon
0c1702134c72f19bacbdde93c482e5d2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][O][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][C]
3.178653
null
null
1.361168
[ "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", ...
[ [ 2.5920340466238505, 1.191019985260356, 2.885501894821124 ], [ 1.4517276416067542, 1.021198241584494, 2.49787573833483 ], [ 3.9218542961138763, 1.3843038984949523, 3.3263411218615917 ], [ 5.001573303983592, 1.0800396121389977, 2.4441199624667176 ], [ ...
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).
0.114789
[ 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, 2.5231008146490985e-13, 1.0125359752033436e-12, 2.280250857925048e-12, 3.958253863567407e-12, 6.230775010523937e-12, 9.189263065756403e-12, 1.2315707481613813e-11, 1.598875719321935e-11, 2.0320575083720982e-11, 2.5147151722082484e-11, 3.020295819000651e-11, 3.602693143811564e-11, 4.2436...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c17ce9926bc68b9cdc4b3ec5e8826b2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC2=C(C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC#CS[Au])N=C(Br)N=C2N1[H]
[:0frag_65][C][:1frag_65][C][:1frag_41][Ring1][:0frag_41][C][:0frag_41][Ring1][:1frag_41][N][:1frag_41][N][:3frag_22][C][:0frag_38][pop][#Branch]
4.451844
null
null
0.013161
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "Br", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.95421207, -0.01591165, 3.99212794 ], [ 1.13310512, -0.40775154, 2.85261048 ], [ 0.69936435, 0.4576297, 5.2212663 ], [ 0.47666325, 0.88230934, 6.34274121 ], [ 0.21999809, 1.34687127, 7.62409548 ], [ -0.64639034, 2.35488016, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.599278
2.92089
19.261406
75.753615
optomechanics
0c1e84b4404cddacaa8c70d67c27f529
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])C1=C(F)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1C#N)=C([H])S[Au]
[:1frag_41][C][:0frag_65][=Branch][:1frag_41][#Branch][:1frag_41][Ring1][:0frag_41][C][Branch][:2frag_56][#Branch][:0frag_46][pop][Ring2][:0frag_16][pop][Branch]
4.123954
null
null
0.240198
[ "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", "F", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.14074341, 1.11246285, 3.01699143 ], [ 0.07983296, 1.33991306, 4.32546258 ], [ -1.51865629, 2.78266587, 5.79324197 ], [ -0.77728631, 2.11017207, 5.1019956 ], [ -2.37459382, 3.55753028, 6.56077177 ], [ -2.21089177, 3.8091557,...
null
null
null
null
null
null
null
null
null
null
null
null
9.588562
3.08313
17.525276
78.614843
phonon
0c2076b24999558dbbb0cc595f9a7499
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65][O][:7frag_64][O][:1frag_0][Ring2][=Branch][:1frag_1][=N][Ring1]
2.816667
null
null
0.799655
[ "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" ]
[ [ -1.7344465212607878, 0.7587844156367297, 3.5898239686758866 ], [ -1.6905481466431143, 0.12430770234820776, 2.5520464385105526 ], [ -6.793862667360668, -1.0844518158772036, 7.176506077486724 ], [ -6.795442679060494, -0.35914718305052934, 8.390254702956053...
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).
0.211461
[ 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, 1.2510602092046658e-13, 5.002426424483009e-13, 1.1275968223381505e-12, 2.0067125044986867e-12, 2.993099691706025e-12, 4.368398871801293e-12, 6.154239444444709e-12, 8.07968102145562e-12, 1.0227898389336687e-11, 1.25905050274433e-11, 1.5209901046975283e-11, 1.8172845173136665e-11, 2.12780...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c234e8182f267b85f9fa8b7c6eee2ee
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][C][Branch][=Branch][:1frag_41][N][Branch][:1frag_65][Branch][:1frag_41][=N][:1frag_65][C][:1frag_65][C][:3frag_37][Ring1][:0frag_20][pop][Ring1]
4.346847
null
null
0.443491
[ "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" ]
[ [ -0.3865125, -1.49606088, 2.82723684 ], [ -0.58118718, -2.40809907, 3.79528623 ], [ -0.51329889, -2.09438357, 5.18168808 ], [ -0.70416893, -3.00767181, 6.16250398 ], [ -0.6339835, -2.69759058, 7.51500877 ], [ -0.5721851, -2.429...
null
null
null
null
null
null
null
null
null
null
null
null
9.907282
4.526528
20.7132
20.979318
phonon
0c24310567611a6101fd6914a2f202d6
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][=Branch][:7frag_64][O][:1frag_0][Ring2][Ring2][Ring2][Branch][=Branch][:1frag_1][Ring1]
2.816667
null
null
0.801201
[ "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" ]
[ [ -1.7402371308315177, 0.7709023068640343, 3.585063979871055 ], [ -1.6979580165801869, 0.13764628575075705, 2.5464767968365236 ], [ -6.790989073115682, -1.0735406686232578, 7.183226590877622 ], [ -6.790473373442648, -0.3476863485683304, 8.39664160610375 ...
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).
0.211053
[ 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, 1.3997804922550455e-13, 5.606012615927414e-13, 1.2587291235363618e-12, 2.240694825864087e-12, 3.496522949647529e-12, 5.04646237992068e-12, 6.8625951275824715e-12, 8.963872179246213e-12, 1.1359839284519335e-11, 1.4052230733196946e-11, 1.7004328500824784e-11, 2.0172700315734815e-11, 2.367...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0c2a80137391a5bc2a4cbce36b7ce6e5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_55][Ring1][:7frag_64][O][:1frag_0][Ring2][=Branch][:1frag_1]frag_28][Ring2]
2.816667
null
null
0.774278
[ "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" ]
[ [ -1.7375707732772194, 0.7660624445400517, 3.587070252043837 ], [ -1.695045075648149, 0.13273501309649985, 2.548538197284891 ], [ -6.788133897134459, -1.0779403703646953, 7.186013950443584 ], [ -6.787312743390503, -0.3521229336611975, 8.39945372579019 ],...
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).
0.218392
[ 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, 1.4437081630007398e-13, 5.7820697015043e-13, 1.3033006748472409e-12, 2.317901079407214e-12, 3.625160718487286e-12, 5.19957471176169e-12, 7.140217670592586e-12, 9.32350811139182e-12, 1.1836616756188967e-11, 1.456575658698167e-11, 1.7586007303171947e-11, 2.0906255893127224e-11, 2.45033559...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c396555b9be46a05c103d224a239b39
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:1frag_41][#Branch][:1frag_65]frag_60][Branch][C][:1frag_41][#Branch][:1frag_41][C][C][:0frag_65][C][:1frag_41][Ring1][:1frag_65][N][:5frag_57][Ring1]
4.063329
null
null
0.271772
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.06693967, 1.57748875, 1.8927467 ], [ 2.75654133, 2.08753444, 2.92819285 ], [ 2.42480869, 1.86183177, 4.26256815 ], [ 2.12266925, 1.65394646, 5.42001757 ], [ 1.76978499, 1.40512699, 6.74231139 ], [ 2.44849294, 1.87275978, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.785368
2.515247
21.219326
43.662097
optomechanics
0c3b182e9fb67e4b3dffb2dde610777a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(OC(=O)C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=N1
[:1frag_41]frag_44][Ring1][:0frag_41][N][:0frag_65][N][:1frag_41][O][:1frag_41]frag_11][Ring2][:0frag_65][N][:1frag_10]frag_11][Ring2][:1frag_37][=Branch]
4.286865
null
null
0.233893
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.53962703, -0.8812727, 3.05201718 ], [ -0.58367248, -0.94831334, 4.3942996 ], [ -1.26901817, -2.08379575, 6.44823999 ], [ -1.22036456, -2.00866103, 5.09683354 ], [ -2.43471133, -4.02360472, 7.73790823 ], [ -1.89190059, -3.12...
null
null
null
null
null
null
null
null
null
null
null
null
9.67635
3.175853
20.012129
60.026291
phonon
0c4117bb93633e5f8a537d63fdd5325b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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]frag_15][Ring2]
2.816667
null
null
0.825296
[ "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" ]
[ [ -1.7482918610812297, 0.7748123288961307, 3.579879536476199 ], [ -1.7052002781163667, 0.14140417827875018, 2.5414145516441624 ], [ -6.80567393865506, -1.0701795115540649, 7.168054652610276 ], [ -6.806440470590455, -0.3457988198450776, 8.382353961250192 ...
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).
0.204891
[ 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, 1.1736241861161345e-13, 4.686100140739724e-13, 1.0542673505031797e-12, 1.874246634628318e-12, 2.9273352405295716e-12, 4.2098169568405286e-12, 5.74041768980349e-12, 7.529518675220004e-12, 9.535408920791077e-12, 1.1719623535522139e-11, 1.4198690834188454e-11, 1.6909126876463176e-11, 1.983...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c42fc317470896801a92cce96b6ddaa
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC1=C(Cl)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1[H])=C([H])S[Au]
[:1frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:2frag_56][=Branch][:0frag_46][pop][Branch][:0frag_20][pop][=Branch]
4.304873
null
null
0.392708
[ "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", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.40507254, 0.62687685, 3.13136927 ], [ -0.83726218, 1.10630395, 4.3126817 ], [ -0.31243505, 0.68058306, 5.5269213 ], [ 0.13956587, 0.31119741, 6.59408844 ], [ 0.2021209, 0.33571345, 9.01175735 ], [ 0.64912588, -0.11574477, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.74849
4.118211
24.471541
44.972273
phonon
0c4379166a7f1317e62b4b7655192c6f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][Ring2][:0frag_65][#Branch][:7frag_64][O][:1frag_0][=N][Ring2][:1frag_1]frag_28][Branch]
2.816667
null
null
0.71875
[ "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" ]
[ [ -1.7174895388742861, 0.7361577937080266, 3.6024704725502263 ], [ -1.6730016910015422, 0.10203429760834223, 2.5644908366333725 ], [ -6.780815237998154, -1.1037181964894098, 7.185559661609475 ], [ -6.783645828474262, -0.37727237422541965, 8.398628366710566...
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).
0.235264
[ 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, 1.2893244143771104e-13, 5.154124739850663e-13, 1.157669337996381e-12, 2.058626489762072e-12, 3.2089899314191594e-12, 4.634047919699347e-12, 6.304851172395098e-12, 8.263531352248332e-12, 1.0472936753935791e-11, 1.2877610436334841e-11, 1.5617774434817377e-11, 1.8573727625370573e-11, 2.179...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c5590fe66f7f3084494fde2e04e0907
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=NC1=C([H])C([H])=C([H])C2=NC([H])=NC([H])=C21
[:0frag_41][Ring2][:0frag_41][Ring2][:1frag_65][C][:1frag_41][C][C][Ring1][:1frag_65][C][C][C][C][:1frag_52][C][:4frag_57][C][Ring2]
4.121578
null
null
0.214899
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.24774852, 1.88098529, 4.11156914 ], [ 0.22753532, 1.56682458, 2.80564247 ], [ 0.18444978, 3.56449993, 5.89836004 ], [ 0.19796952, 3.22313623, 4.58755582 ], [ 0.22950149, 2.64269607, 6.93980557 ], [ 0.2669483, 1.84240043, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.089737
2.115236
19.240049
41.0501
optomechanics
0c60efe91c8c97dacd90b9d5c8c48cfb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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#CC([H])=C([H])C#CS[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]
[:0frag_65][C][:1frag_41][C][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Branch][:1frag_41][C][:0frag_41][Ring1][:5frag_57][#Branch]
4.043599
null
null
0.184104
[ "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" ]
[ [ 0.71892738, -1.24513752, 3.83275152 ], [ 0.27949717, -0.42240684, 3.05784952 ], [ 1.2414184, -2.22778831, 4.67219988 ], [ 1.22729663, -2.14341266, 6.02210243 ], [ 0.68749753, -1.06204559, 6.71332807 ], [ 0.21475711, -0.1163154...
null
null
null
null
null
null
null
null
null
null
null
null
7.896119
1.764987
21.461585
37.989277
optomechanics
0c6560cec0aa7624c4f69de571eb7934
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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([H])C([H])=C(C([H])=C([H])C1=C(S[Au])C([H])=C([H])N1[H])C([H])([H])[H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_23][=Branch][:0frag_41][Ring1][:1frag_50][C][:1frag_41][Ring1][:0frag_41][Ring1][:2frag_56][Ring1]
3.596653
null
null
0.023643
[ "C", "C", "C", "N", "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", ...
[ [ -0.70066832, -0.98631436, 2.94289685 ], [ -1.36856257, -2.03389874, 2.28886426 ], [ -1.91806124, -2.83431969, 3.25906029 ], [ -1.6137517, -2.31789633, 4.47072473 ], [ -0.86371408, -1.17808175, 4.3207305 ], [ -0.57868196, -0.57...
null
null
null
null
null
null
null
null
null
null
null
null
10.117118
3.939243
22.057677
37.223956
phonon
0c69091f978f4658a0464365a981eb25
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][O][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Ring1][Ring1]
3.178653
null
null
1.382346
[ "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", ...
[ [ -2.330577418387361, 1.6489786033913145, 2.883835772085616 ], [ -1.6161378457435769, 0.7446669326144768, 2.4949619064239026 ], [ -7.565046827749673, 6.95811974766441, 7.546569691559601 ], [ -7.302844048974342, 5.887220564376226, 8.43232805771298 ], [ ...
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).
0.11303
[ 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, 2.3283818991783056e-13, 9.300413087234838e-13, 2.09466970678418e-12, 3.7135511679609046e-12, 6.571803431304479e-12, 8.206651504194529e-12, 1.1387241843907603e-11, 1.4910669920986663e-11, 1.8726279207847973e-11, 2.3078872146697904e-11, 2.7927849269304694e-11, 3.325260206077374e-11, 3.897...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c6cd4f4ce13f57326c2ba8648180f2e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])S[Au]
[:0frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][Ring1]
3.686909
null
null
0.488841
[ "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" ]
[ [ -0.8637979, -2.28074038, 3.82221451 ], [ -0.54757267, -1.41249126, 2.84400825 ], [ -1.05927984, -2.83556736, 6.19535628 ], [ -0.74656686, -1.96681281, 5.20355897 ], [ -0.94009114, -2.5233419, 7.54262566 ], [ -0.83714571, -2.25...
null
null
null
null
null
null
null
null
null
null
null
null
10.335198
4.171862
19.912327
45.097458
optomechanics
0c743e64c5a33e9f65c4fc79d5f1aa60
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][Ring1][Ring1][:1frag_41][Ring2][:0frag_41][C][:1frag_65][Ring1][Ring2][:1frag_41][Ring2][Ring1][C][C][Ring1][Ring2][Ring1][:2frag_56][=Branch][C]
3.764005
null
null
0.274819
[ "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" ]
[ [ -0.57778963, -1.3159455, 2.88164698 ], [ -0.69936161, -1.59395038, 4.19491499 ], [ -0.27378686, -0.73798902, 5.24595601 ], [ -0.40518748, -1.03267317, 6.56241919 ], [ -0.11303279, -0.45948346, 8.92086875 ], [ 0.02113088, -0.16...
null
null
null
null
null
null
null
null
null
null
null
null
9.608353
3.132047
21.669942
50.119802
optomechanics
0c7b165082b581befe4a9663952c3b77
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:1frag_41][Ring1][:2frag_53][Ring2]
4.462951
null
null
0.142722
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.17573113, 0.15141842, 4.52290288 ], [ 0.30227853, 0.28932742, 3.19183126 ], [ 1.58461793, 1.53513434, 6.22526145 ], [ 0.93124554, 0.89353644, 5.42615626 ], [ 2.32387577, 2.26144107, 7.1483371 ], [ 3.25229631, 3.18329739, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.652434
2.063131
19.497128
68.571224
phonon
0c7ebffe3cfa03b637765058527cbc3e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1][:1frag_1]frag_55][#Branch]
2.816667
null
null
0.799529
[ "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" ]
[ [ -1.7337767230402603, 0.7567714247667682, 3.590368237935371 ], [ -1.689986338490637, 0.12253473841992449, 2.5524392249306356 ], [ -6.792511264902236, -1.0852298150598498, 7.178935582969638 ], [ -6.793598855001987, -0.35972537875102173, 8.392568033572482 ...
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).
0.211495
[ 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, 1.1836006079315314e-13, 4.72851087712084e-13, 1.0633395206016694e-12, 1.8955696387545906e-12, 2.9551671439781435e-12, 4.244471094039248e-12, 5.799890082092141e-12, 7.572566705638106e-12, 9.576399569166671e-12, 1.1868796744030075e-11, 1.4365953739103876e-11, 1.704460184104306e-11, 2.0050...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c8131677fbc45f428571440e193da6c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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=C(C#N)C([H])=C([H])C3=C(OC(=O)C#CC([H])=C([H])C([H])=C([H])C#CS[Au])N=C([H])N=C32)=N1
[:0frag_65][N][:1frag_41][C][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][C][:5frag_57][Branch][:0frag_46][pop][#Branch][:1frag_37][Ring1]
3.921968
null
null
0.186864
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.4099092, 0.34122029, 4.06396622 ], [ 0.81775563, 0.54775986, 2.93889096 ], [ -0.12298257, 0.07975991, 5.3224851 ], [ 0.42463307, 0.50020649, 6.48833866 ], [ 1.62779622, 1.257325, 6.55777022 ], [ 2.16160604, 1.73688759, 7...
null
null
null
null
null
null
null
null
null
null
null
null
8.530992
2.241774
21.196582
44.540563
optomechanics
0c835d3524982e58f71dabfe292f6263
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][Ring1][:1frag_41][Ring1][:0frag_41][Branch][:1frag_65][C][:1frag_41][N][:0frag_65][Ring1][:1frag_41][C][C][Ring2][Ring2][:2frag_53][Ring2]
4.438662
null
null
0.362995
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.18894645, 1.16181405, 3.79640273 ], [ 1.37244366, 0.70935499, 2.82772168 ], [ 1.91832087, 0.99644495, 5.18199535 ], [ 2.72948356, 1.44961618, 6.16909095 ], [ 3.26283844, 1.7431918, 8.53737626 ], [ 2.45249296, 1.28478553, ...
null
null
null
null
null
null
null
null
null
null
null
null
10.956986
5.201575
22.068255
25.672106
optomechanics
0c848b0e41cafa786c9ed10ec7cc09b1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC([H])=C([H])C(C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring2][:1frag_65][Branch][:1frag_41][Ring1][:0frag_65][C][:0frag_41][Ring2][:1frag_65][C][Ring2][Ring2][:2frag_6][Branch][C]
4.111007
null
null
0.289216
[ "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" ]
[ [ 1.16302731, -1.78756946, 2.40809255 ], [ 1.65032808, -2.80275247, 3.13892508 ], [ 1.63272325, -2.79763769, 4.53263619 ], [ 1.62150648, -2.80817004, 5.74644397 ], [ 1.60859685, -2.82567915, 7.13735849 ], [ 1.11637071, -1.811056...
null
null
null
null
null
null
null
null
null
null
null
null
7.976534
2.704464
19.42838
21.693739
phonon
0c942a22559dc608c16022cb85b75eea
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_28][Branch][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1]frag_15][Ring2]frag_8][Ring2]
2.816667
null
null
0.850509
[ "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" ]
[ [ -1.7518708608351652, 0.7815512206134142, 3.576835546451019 ], [ -1.708895478071887, 0.14785054297729674, 2.53853659753802 ], [ -6.805920595970992, -1.0626480543432177, 7.170280212676183 ], [ -6.805682086076475, -0.33778949316859114, 8.384292798046832 ]...
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).
0.198817
[ 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, 1.3293452981195247e-13, 5.32330093633987e-13, 1.1973809530690938e-12, 2.130992864807224e-12, 3.3150496236977745e-12, 4.770209401094849e-12, 6.529880369060548e-12, 8.518978057703297e-12, 1.0794159836791106e-11, 1.3337548947223166e-11, 1.605087764089408e-11, 1.9140276169560266e-11, 2.2515...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0c99b8c0856574db493c33b2c9c2b940
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C#CC1=C(C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C2C(=C1[H])N=C1C(=O)N(C#N)C(=O)N=C1N2[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_46][pop][=Branch][:1frag_65][Ring1]
4.187136
null
null
0.327862
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.43729777, 1.57616759, 2.42323076 ], [ -1.82950955, 2.00078959, 3.63802323 ], [ -2.78067564, 3.04036207, 3.83112125 ], [ -3.17982309, 3.47194186, 5.05393645 ], [ -2.69335254, 2.93539666, 6.23998795 ], [ -2.25782642, 2.455177...
null
null
null
null
null
null
null
null
null
null
null
null
8.869737
3.164985
17.595894
38.63578
optomechanics
0c9b4ceea04f52014699b9f81be992d2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(I)=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][=Branch][Branch][:0frag_41][Ring1][:1frag_65][C][C][C][:1frag_41][C][:3frag_37][C][:0frag_34][pop][Ring1]
4.401904
null
null
0.23951
[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "I", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.37359718, 0.25315614, 2.90163107 ], [ -2.23768789, 0.42171232, 3.91879755 ], [ -2.70644453, 0.51108995, 6.3178353 ], [ -1.84807089, 0.34116474, 5.2839196 ], [ -2.31043225, 0.43198457, 7.64665611 ], [ -1.96173382, 0.3638196,...
null
null
null
null
null
null
null
null
null
null
null
null
8.239381
2.599497
15.180721
49.070591
optomechanics
0ca0249375c8b91041ad9f1075b2f4ca
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(C(=O)N([H])C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C(=O)N=C3N(C#N)C2=C1C#N)=C(C([H])=C([H])S[Au])C([H])([H])[H]
[:1frag_41][Ring1][:1frag_50][C][:0frag_65][Ring1][:2frag_56][#Branch][:0frag_46][pop][#Branch][:0frag_46][pop][#Branch][:1frag_13][Ring1][:0frag_26][Branch]
3.96766
null
null
0.220928
[ "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "N", "C", "O", "C", "N", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -1.18661581, 0.82353709, 2.88320236 ], [ -1.85884977, 1.25110536, 3.97093462 ], [ -3.60347008, 2.28759922, 5.29082671 ], [ -3.09726801, 1.96241285, 4.063018 ], [ -3.84433377, 2.35104074, 2.83494752 ], [ -2.50944756, 1.73099992...
null
null
null
null
null
null
null
null
null
null
null
null
8.398893
2.065029
23.412956
38.006773
optomechanics
0ca96e901f1600bbe75f289881ee43f2
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][Branch][:1frag_41][C][:1frag_41][Ring1][:1frag_65][=N][:1frag_41][N][:1frag_65][N][C][:1frag_41][Ring1][C][:2frag_53][C]
4.438662
null
null
0.253694
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.2360623, -0.38265701, 4.50990702 ], [ 0.08390171, -0.03306625, 3.22006059 ], [ -0.11118736, 0.48620293, 5.58244496 ], [ 0.00394582, 0.22172446, 6.9093084 ], [ 0.49580933, -0.97696307, 7.48992016 ], [ 0.57568096, -1.16503706,...
null
null
null
null
null
null
null
null
null
null
null
null
10.046349
3.635329
20.141699
54.774664
optomechanics
0cb2e9fc8ea99b3629e25d9da3350bf3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H]
[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:4frag_56][Ring1]
4.073272
null
null
0.264779
[ "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" ]
[ [ -0.96854658, -0.34214155, 3.05437929 ], [ -1.03621218, -0.38163198, 4.39664803 ], [ -2.28383187, -0.81032492, 6.45508077 ], [ -2.20812906, -0.7699123, 5.10357725 ], [ -3.42911713, -1.18747918, 7.14383707 ], [ -4.4295568, -1.51...
null
null
null
null
null
null
null
null
null
null
null
null
9.015895
2.563887
21.336538
50.646724
phonon
0cbd66d60a2626b7bec8a4c7ad447b71
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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_15][Ring2]frag_47]frag_15][C]
2.816667
null
null
0.810509
[ "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" ]
[ [ -1.742843198297456, 0.7662235294927997, 3.584207327409095 ], [ -1.699419667737235, 0.13283824182112722, 2.5457456657708155 ], [ -6.8007045729310285, -1.0789584570780055, 7.172001869834799 ], [ -6.801565790013687, -0.35456779741488614, 8.38629833883896 ...
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).
0.208629
[ 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, 1.4480709925428215e-13, 5.78485284848107e-13, 1.3005208888972053e-12, 2.313660981551058e-12, 3.610379356588922e-12, 5.202021972905424e-12, 7.060045256745973e-12, 9.217611049439078e-12, 1.1687516406067022e-11, 1.4414137418372608e-11, 1.7520627310085857e-11, 2.086251831012742e-11, 2.44855...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0ccda615864e9d3b4f7174fb973e35eb
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]
[:0frag_41][C][:0frag_41][C][:1frag_65][C][:1frag_41][C][Ring1][:0frag_41][C][Ring2][:1frag_65][Ring1][:1frag_41][C][:2frag_56][=Branch][C]
4.104568
null
null
0.174365
[ "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", ...
[ [ -0.47595186, -0.38908327, 4.49947131 ], [ -0.51231582, -0.4086659, 3.15409628 ], [ 0.52428986, 0.33072082, 6.62526935 ], [ 0.49247767, 0.31439007, 5.27064439 ], [ -0.38672761, -0.33954139, 7.43363397 ], [ -1.17424369, -0.91898...
null
null
null
null
null
null
null
null
null
null
null
null
9.270396
2.223414
22.195225
78.969622
optomechanics
0cd08e3983d2c6c2da5e84b157cf37da
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])S[Au]
[:0frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_41][Ring1][:4frag_56][Ring1]
3.904675
null
null
0.230081
[ "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" ]
[ [ -0.42060418, 0.79310109, 4.43581297 ], [ -0.05649333, 0.65814542, 3.14904408 ], [ 0.48164232, 1.13642515, 5.43541104 ], [ 1.26359418, 1.43606761, 6.32084978 ], [ 2.89741695, 2.06608349, 8.18998616 ], [ 2.1213717, 1.76679203, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.478129
2.106361
19.953842
54.079016
phonon
0cdac0a66778e1ca48e2ab5e41ddd7ea
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring2][#Branch][:1frag_1]frag_55][#Branch]
2.816667
null
null
0.799188
[ "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" ]
[ [ -1.752825975504133, 0.7801696212781858, 3.5763966567038623 ], [ -1.7099695653420313, 0.14681145539190635, 2.537898129197404 ], [ -6.806733428996826, -1.0679730247433565, 7.168057389365994 ], [ -6.8060007676439, -0.34498096751548407, 8.383185235807039 ]...
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).
0.211585
[ 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, 1.199130313274399e-13, 4.804447855180638e-13, 1.0804386899043728e-12, 1.921540400753874e-12, 2.9823975320614204e-12, 4.289803321594343e-12, 5.870298171173349e-12, 7.647204050553746e-12, 9.718208876519085e-12, 1.1976172657746087e-11, 1.4518016996922789e-11, 1.721253001241152e-11, 2.02976...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0ce608c9e179c2f38758ea0a61309df7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][C][#Branch][#Branch][Branch][:1frag_1]frag_15][Ring2]
2.816667
null
null
0.802744
[ "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" ]
[ [ -1.741945096167083, 0.7736143885819055, 3.5836394826287425 ], [ -1.6999218061271915, 0.14036202649031043, 2.545049398415491 ], [ -6.792434032063445, -1.0727030438940857, 7.181037767227334 ], [ -6.791904678826985, -0.34741176552304553, 8.394789005040929 ...
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).
0.210648
[ 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, 1.24038745854399e-13, 4.94512633966715e-13, 1.114268616611569e-12, 1.9764927541854327e-12, 3.0835158645187155e-12, 4.433331306230581e-12, 6.0266054299762395e-12, 7.88241173721449e-12, 9.983939890101379e-12, 1.2309073899041678e-11, 1.4873885109678575e-11, 1.7700861609792895e-11, 2.083455...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0cec91fd32a3fb4f9a4cb7db2807dd20
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]
[:0frag_41][Ring1][:1frag_65][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:2frag_53][C]
4.396228
null
null
0.353181
[ "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" ]
[ [ 0.11180325, -0.51530199, 3.26743106 ], [ 0.27092226, -1.71300671, 2.68151033 ], [ 0.10161835, -0.33887284, 4.64744375 ], [ 0.08726301, -0.1564177, 5.84843589 ], [ 0.06604176, 0.04414992, 7.22229391 ], [ 0.2145989, -0.95947521,...
null
null
null
null
null
null
null
null
null
null
null
null
8.417662
3.668575
17.324568
17.233521
optomechanics
0ceef4051f24e7c36874ecfd3cfe6c53
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][C][:1frag_65][C][:0frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.42583
null
null
0.436905
[ "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" ]
[ [ -1.23751318, 1.16165908, 2.73854333 ], [ -1.99426373, 1.78970594, 3.65468412 ], [ -1.7937673, 1.64806761, 5.05655765 ], [ -2.55614996, 2.27220833, 5.98485401 ], [ -2.36179051, 2.12732076, 7.35287051 ], [ -2.20443403, 2.0063271...
null
null
null
null
null
null
null
null
null
null
null
null
10.413405
4.782698
22.190664
22.759152
optomechanics
0cf5f75f064582b6f1d5f4e8dd6aef72
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1
[:1frag_41][Ring1][:1frag_41][#Branch][:1frag_65][C][:1frag_41][C][:1frag_65][Branch][:0frag_65][Ring1][:1frag_41][Branch][:3frag_37][Ring1]
4.43054
null
null
0.163669
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.63060026, 2.60303132, 1.78750659 ], [ -0.8392062, 3.4928479, 2.77477108 ], [ -0.76225964, 3.19505782, 4.16511609 ], [ -0.97820401, 4.11111171, 5.13624015 ], [ -0.90260923, 3.81596843, 6.49251103 ], [ -0.84064021, 3.57222599...
null
null
null
null
null
null
null
null
null
null
null
null
8.290913
1.794675
20.636902
56.56949
optomechanics
0cf72e38aa7262b1aa6fe9b701b612c5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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#CS[Au])=C([H])C([H])=N1
[:1frag_65][C][:1frag_41][Branch][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:3frag_37][Ring1]
4.212482
null
null
0.18075
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.21928742, -1.36012551, 1.65889537 ], [ 2.54646255, -1.45134448, 2.82402532 ], [ 2.85835063, -1.5430424, 4.17774988 ], [ 2.24861336, -0.82971462, 5.15622499 ], [ 1.23903007, 0.13989935, 4.90235203 ], [ 0.52984605, 0.83584715,...
null
null
null
null
null
null
null
null
null
null
null
null
8.285722
2.391583
17.286531
47.32584
optomechanics
0d00e0f0ecbfac6269fddae58ca31b28
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][:1frag_41][Branch][:0frag_41][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41]frag_6][Branch][C][:2frag_53][C]
4.221549
null
null
0.096318
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.32452493, 0.93236834, 3.06384524 ], [ -0.55531817, 1.58857336, 4.21852509 ], [ -1.02705684, 2.92798814, 4.29440623 ], [ -1.27849125, 3.64044117, 5.42387383 ], [ -1.39376143, 3.95876459, 7.84492186 ], [ -1.11993966, 3.189333...
null
null
null
null
null
null
null
null
null
null
null
null
9.51095
3.475123
18.993779
44.324786
optomechanics
0d09c37e4f7822a38c8d4794f49dc37a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][=N][:1frag_41][Ring1][:1frag_41][N][:1frag_65][=N][:1frag_41][Ring1][=Branch][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.067477
null
null
0.1724
[ "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" ]
[ [ -0.31825077, -0.5329063, 3.1577613 ], [ -0.58032628, -1.02030259, 4.38616992 ], [ -1.24776286, -2.25340949, 4.62961353 ], [ -1.53796318, -2.79530871, 5.83974474 ], [ -1.23077176, -2.23468362, 7.10776354 ], [ -1.55318088, -2.83...
null
null
null
null
null
null
null
null
null
null
null
null
8.222449
2.170963
16.62904
58.771115
phonon
0d127dfaa55ae2b61f7fb4b71a6c72e3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][Ring2][=Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][C]
3.178653
null
null
1.40728
[ "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", ...
[ [ 2.5930890304603462, 1.193268973737804, 2.883700965656121 ], [ 1.4526471027017998, 1.0231456300163477, 2.4966105576582254 ], [ 3.9229668219770453, 1.386655591210273, 3.3243300326082585 ], [ 5.002613076652264, 1.0822500451662485, 2.4420772315174513 ], ...
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).
0.111027
[ 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, 2.8197111529362773e-13, 9.86011511154572e-13, 2.2060326655692908e-12, 3.951742579000328e-12, 6.132564508293248e-12, 8.79124550934307e-12, 1.1900329680014643e-11, 1.5600725572495477e-11, 1.985936762260998e-11, 2.4391872202600418e-11, 2.9381747035372996e-11, 3.499857348376878e-11, 4.11122...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d170350d3c18470035dac1cd7a22963
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Branch][:1frag_65][N][:1frag_41][Ring1][:1frag_65][C][:0frag_65][Ring1][:1frag_41][Branch][:3frag_37][Ring1][:0frag_20][pop][Ring2]
4.42583
null
null
0.436565
[ "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" ]
[ [ -1.55486406, 0.7038699, 2.73227465 ], [ -2.49375389, 0.99591331, 3.64853541 ], [ -2.24397323, 0.97795987, 5.04958304 ], [ -3.18921843, 1.25569571, 5.9779007 ], [ -2.94719039, 1.22403512, 7.34564874 ], [ -2.75176854, 1.19161357...
null
null
null
null
null
null
null
null
null
null
null
null
10.391138
4.778977
22.111855
22.551816
optomechanics
0d1b406f086d13f58fa650ac9dbf0642
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(Cl)=C1OC(=O)C#CC1=C2C([H])=C([H])C([H])=C([H])C2=C(C#CC([H])=C([H])S[Au])C2=C([H])C([H])=C([H])C([H])=C12
[:1frag_41][C][:0frag_65][C][:8frag_64][#Branch][:1frag_65][C][:1frag_10][Ring1][:2frag_37][Ring2][:0frag_38][pop][Branch][:0frag_20][pop][Branch]
3.581809
null
null
0.458433
[ "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", "Br", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 2.21690903, -0.01358361, 2.29914615 ], [ 1.14621236, -0.09993544, 3.10532081 ], [ 1.30587728, -0.22331067, 5.70326776 ], [ 1.24270245, -0.16486811, 4.49160961 ], [ 5.07658033, -0.17180814, 7.57178561 ], [ 5.16750342, -0.244092...
null
null
null
null
null
null
null
null
null
null
null
null
10.309971
3.630045
20.324878
68.100407
optomechanics
0d21f3678db786bfe3c16b2e48baaed1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C([H])=NC1=C([H])C(C([H])([H])C([H])([H])[H])=C2C(=C1C([H])=C([H])C#CC#CC([H])=C([H])S[Au])N=C1C(=O)N([H])C(=O)N=C1N2[H]
[:0frag_41][Ring1][:0frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:4frag_56][#Branch][:0frag_52][pop][=Branch][:1frag_8][Ring1]
4.35015
null
null
0.098019
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "N", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.00897017, 2.36245174, 3.85717245 ], [ 0.02179333, 1.45607805, 2.8646727 ], [ -0.22020143, 1.66848915, 6.36290964 ], [ -0.11975441, 1.99434907, 5.19252651 ], [ -0.43317544, 0.97857683, 8.82035313 ], [ -0.33066783, 1.3114265,...
null
null
null
null
null
null
null
null
null
null
null
null
8.270165
1.360914
18.565045
101.507515
optomechanics
0d222e1d6b089e92d84271ac990ed2ef
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C#CC1=C(N2C(=O)N=C3C(=NC4=C([H])C([H])=C(C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C4N3[H])C2=O)C(Cl)=C([H])C([H])=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:2frag_56][Branch][:3frag_0][C][:0frag_20][pop][=Branch][:1frag_65][C]
3.690953
null
null
0.211324
[ "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", "Cl", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.69202003, -1.74492648, 2.59247671 ], [ -0.16972886, -0.90672614, 3.19428275 ], [ -0.54487275, -0.92386229, 4.57105516 ], [ -0.10270842, -1.78670459, 5.51626054 ], [ -0.8757654, -1.65682906, 7.99940471 ], [ -0.52052845, -1.71...
null
null
null
null
null
null
null
null
null
null
null
null
7.995297
1.805792
21.55746
39.606444
optomechanics
0d288d8d0505dbb473f907146d588063
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][C][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:4frag_56][Branch]
3.822305
null
null
0.153434
[ "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" ]
[ [ -2.15710588, 0.34528465, 2.92577803 ], [ -2.8105927, 0.30304116, 1.7428101 ], [ -0.76746797, 0.27886558, 3.17949231 ], [ -0.22310336, 0.31076615, 4.42380423 ], [ 1.6935163, 0.22166818, 5.92956664 ], [ 1.16492075, 0.23228629, ...
null
null
null
null
null
null
null
null
null
null
null
null
7.918503
1.781811
14.152341
87.767956
phonon
0d28b03c84dc920377d0212bf741a7b5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
frag_44][C][:0frag_65][=Branch][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1]frag_28][Branch]
2.816667
null
null
0.825189
[ "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" ]
[ [ -1.7508834714036503, 0.7771054813123756, 3.5774775870162108 ], [ -1.7077456415230552, 0.1434563342135776, 2.5391639386216953 ], [ -6.799133032905395, -1.0659063642660818, 7.18057913417102 ], [ -6.796631481075249, -0.3407457446645484, 8.394412009157378 ...
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).
0.204918
[ 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, 1.1384219034040605e-13, 4.556396492744197e-13, 1.02239755290362e-12, 1.8131194245638027e-12, 2.8290468925828982e-12, 4.067159803389231e-12, 5.548350841266814e-12, 7.269756411437678e-12, 9.220989423408543e-12, 1.136326970019308e-11, 1.3740775010873119e-11, 1.6376821773689265e-11, 1.92566...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d28f00c819a0c0e44ac9be45e3d91d1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=N1
[:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][C][:0frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:2frag_37][C]
4.4152
null
null
0.114517
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.04717555, -0.64014229, 4.48276453 ], [ -0.12724192, -0.25339455, 3.20881026 ], [ -0.19483104, -0.21720035, 6.88987997 ], [ -0.36226331, 0.14929093, 5.59662069 ], [ 0.90926677, -2.45072163, 7.65646274 ], [ 0.39570211, -1.4117...
null
null
null
null
null
null
null
null
null
null
null
null
8.208976
1.627225
22.502074
51.436832
phonon
0d290ed9c1ffaf5782e6c4b3c24bdacf
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][=Branch]
2.816667
null
null
0.810954
[ "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" ]
[ [ -1.7435250423153499, 0.7672960296526459, 3.583571489612587 ], [ -1.7000602378890515, 0.1336741848072019, 2.5452549704894367 ], [ -6.800849083345803, -1.0780594558471206, 7.172074110305059 ], [ -6.801489286482262, -0.3537602315388622, 8.386424903073554 ...
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).
0.208515
[ 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, 1.445382306680329e-13, 5.78704889998144e-13, 1.3049756587835137e-12, 2.313472980894349e-12, 3.6447468307332365e-12, 5.234049738761515e-12, 7.037585791902501e-12, 9.227783467902206e-12, 1.1657743347048832e-11, 1.438949480403462e-11, 1.7393581366875743e-11, 2.06784554757089e-11, 2.4248861...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d299053a67e5678a6545b504396a751
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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([H])=C([H])N1C3=NC(=O)N([H])C(=O)C3=NC3=C(C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])C([H])=C([H])C([H])=C31)=C([H])C([H])=C2[H]
[:1frag_41][C][:0frag_41][Ring1][:0frag_41][Ring1][:4frag_56][Ring2][:1frag_41][C][:1frag_57][#Branch]
3.739217
null
null
0.013151
[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...
[ [ -0.85497363, 0.63207054, 3.03406975 ], [ -1.34235815, 1.18569069, 4.16148272 ], [ -1.72225986, 1.07747508, 6.58534618 ], [ -1.23880987, 0.55507635, 5.42851535 ], [ -2.08306586, 0.88723984, 8.9943999 ], [ -1.59665318, 0.4011501...
null
null
null
null
null
null
null
null
null
null
null
null
8.992065
2.292016
20.276351
69.774869
phonon
0d3033546bac53c4312780d3a5e8389b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1]
2.816667
null
null
0.78116
[ "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" ]
[ [ -1.7280815427348604, 0.7467661044645804, 3.595437203366458 ], [ -1.6838797034655621, 0.11355864110437823, 2.556897318961212 ], [ -6.790552274565141, -1.0944115261510456, 7.178982653600129 ], [ -6.7930635753085635, -0.36850582034774404, 8.39237118278909 ...
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).
0.216468
[ 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, 1.3952105800980191e-13, 5.605322521244627e-13, 1.2595180974572795e-12, 2.2543043820544284e-12, 4.175365782288498e-12, 4.5764750496168904e-12, 6.8640917602613705e-12, 8.970985412859456e-12, 1.1363612308079585e-11, 1.411237880027949e-11, 1.6945153613612263e-11, 2.0176639872748758e-11, 2.3...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d307829da8a286aa64a14e23c51d2d5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:2frag_53][Ring1]
4.438662
null
null
0.200374
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.13007692, 0.97064303, 3.06752473 ], [ -0.21931703, 1.66260601, 4.21959461 ], [ -0.39877049, 3.07036294, 4.30808926 ], [ -0.48491656, 3.74908978, 5.47673877 ], [ -0.75046276, 5.85861011, 6.70951591 ], [ -0.66338642, 5.155553...
null
null
null
null
null
null
null
null
null
null
null
null
9.428538
2.871276
19.964385
63.40911
optomechanics
0d48841c1f4e4862622ecdb4581db959
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C2=C(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])N([H])C(=O)N([H])C2=O)=C1[H]
[:1frag_41]frag_24][Branch][=Branch][:1frag_41][Branch][:0frag_65][Branch][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_48][Branch][C][C][:2frag_53][Branch]
4.243744
null
null
0.226307
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "N", "C", "O", "N", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.13549657, -1.01875386, 3.17212407 ], [ -0.26986259, 0.16971785, 3.6719035 ], [ -0.59525193, 1.35872293, 2.97350086 ], [ -0.99072553, 2.51598283, 3.56363906 ], [ -1.25097934, 2.83663884, 6.13519748 ], [ -1.12623753, 2.6760304...
null
null
null
null
null
null
null
null
null
null
null
null
8.204728
2.323078
15.832217
55.81982
optomechanics
0d4945c92a3fc199b50d5a2556b456b7
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(I)=NC(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][C][:1frag_41][Ring1][:3frag_37][C][:0frag_34][pop][Ring2]
4.401904
null
null
0.255594
[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "I", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.50080533, -1.56577088, 2.74204054 ], [ -0.12663476, -0.40174585, 3.299075 ], [ -0.0569237, -0.1843559, 4.70272833 ], [ 0.31850625, 0.99270801, 5.25742778 ], [ 0.38159226, 1.19897071, 6.62983367 ], [ 0.43939559, 1.39356236, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.088497
2.774067
14.648325
39.602165
optomechanics
0d4db880d8acef96a2fb6cffccf6e542
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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=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_11][Ring1][:1frag_41]frag_44][C][:1frag_65][Ring1][:1frag_41]frag_11][Ring1][:1frag_65][C][:1frag_10][Ring1][:3frag_37][=Branch][:0frag_4][pop][Ring1]
4.437115
null
null
0.30148
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.45753596, 1.06078344, 2.64099517 ], [ 0.47841852, 0.38857839, 3.26912109 ], [ 0.34869927, 0.32139669, 4.68379075 ], [ -0.64081588, -0.35844541, 5.31030671 ], [ -0.76164896, -0.42093362, 6.69282415 ], [ -0.87828933, -0.483673...
null
null
null
null
null
null
null
null
null
null
null
null
8.907674
3.313636
19.198709
29.4484
phonon
0d54d5365af6c4d2a8920d16e866dbae
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_15][C][:7frag_64][O][:1frag_0][Ring2][C][#Branch][:1frag_1]frag_28][C]
2.816667
null
null
0.805481
[ "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" ]
[ [ -1.7522807164464351, 0.7793058248721547, 3.5767862852774424 ], [ -1.7093745131908584, 0.14589618344981373, 2.5383245101279432 ], [ -6.806034253271048, -1.068256847577972, 7.168981676434222 ], [ -6.805257102267416, -0.345053101824237, 8.383982972858124 ...
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).
0.209932
[ 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, 1.196315046808269e-13, 4.780028369649747e-13, 1.0756690677071745e-12, 1.9136313627460266e-12, 2.9946193094709805e-12, 4.287284069426356e-12, 5.867871293030458e-12, 7.63540532883189e-12, 9.704652879916065e-12, 1.2018340316000131e-11, 1.4470748384287635e-11, 1.7243172167891174e-11, 2.0255...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d72b10187f99de1e3840bcfacdb32cd
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CS[Au])=C([H])C#CC(=O)ON1C([H])=C([H])C([H])=C1[H]
[:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_10][Ring1][:3frag_23][Ring1]
4.497677
null
null
0.375892
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H" ]
[ [ -1.69301762, -0.38086642, 2.56141538 ], [ -1.62265534, -0.19541587, 3.76404552 ], [ -1.34705639, 0.2142317, 6.27614748 ], [ -1.47324982, 0.0251007, 5.07769125 ], [ -1.20726075, 0.40569868, 7.6413807 ], [ -0.15333832, 1.0398971...
null
null
null
null
null
null
null
null
null
null
null
null
8.52265
4.049791
17.159655
13.786028
optomechanics
0d84e3771261b6999452b9ae898b6615
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(C2=C([H])C([H])=C([H])C([H])=C2[H])=NC(=O)N1C([H])([H])[H]
[:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][:2frag_53][C][:0frag_5][pop][C][:5frag_0][C]
3.827059
null
null
0.200683
[ "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", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.32143504, -1.30766101, 1.8081275 ], [ -3.11616596, -1.74446405, 2.80251177 ], [ -3.70547492, -1.95790635, 5.16547326 ], [ -2.88870258, -1.50461476, 4.18713748 ], [ -3.28696106, -1.52226488, 7.69952636 ], [ -3.47911501, -1.7...
null
null
null
null
null
null
null
null
null
null
null
null
9.164204
2.334104
21.763814
67.868778
phonon
0d89f4dae1bbe9965e0f52e15c7ea2b9
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][N][:7frag_64][O][:1frag_0][=N][Ring2][:1frag_1]frag_28][Ring1]
2.816667
null
null
0.807839
[ "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" ]
[ [ -1.7437391176139505, 0.7687049638462142, 3.582880769449105 ], [ -1.7005162744999618, 0.13517908164049877, 2.5444930063332674 ], [ -6.792633008950307, -1.0737367045845245, 7.1853610930785194 ], [ -6.790660837060803, -0.3479932095442399, 8.398845795446684 ...
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).
0.209319
[ 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, 1.1442466440504673e-13, 4.573832089981023e-13, 1.0329452137386452e-12, 1.832287143191391e-12, 2.877280661991999e-12, 4.1211162087051445e-12, 5.632702637647924e-12, 7.36549883584292e-12, 9.348911401974025e-12, 1.1511195642521788e-11, 1.4085782887307552e-11, 1.675960932534526e-11, 1.96369...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0d8a8368242c0de99fbe9067f10e04ee
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][O][=Branch]
3.178653
null
null
1.409254
[ "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", ...
[ [ -2.3306398527538605, 1.6530233270711692, 2.881296016620472 ], [ -1.615386755164646, 0.7485873851549762, 2.4942176224880654 ], [ -7.573347806583022, 6.964980003873812, 7.531537230793054 ], [ -7.312146628700825, 5.894969707220193, 8.418672344565598 ], ...
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).
0.110872
[ 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, 2.302207632431247e-13, 9.235757774880837e-13, 2.075043262217413e-12, 3.701447134907276e-12, 5.738017266193607e-12, 8.283563071587174e-12, 1.123664442742589e-11, 1.46572667197864e-11, 1.861770113076311e-11, 2.295447339151213e-11, 2.7724655904393103e-11, 3.303771492491059e-11, 3.874841766...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0d8cbe85c12565f5b5ce49af534faac3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(=O)N([H])C(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_53][Ring1]
4.445322
null
null
0.263606
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.64279374, 1.94006842, 1.97951181 ], [ 2.18617339, 2.5797402, 3.03307059 ], [ 1.92202151, 2.26684514, 4.39532105 ], [ 2.48441732, 2.92959913, 5.43333093 ], [ 2.22376481, 2.62124639, 6.76177451 ], [ 1.99518884, 2.35131495, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.737938
2.905925
15.511668
55.598703
optomechanics
0d8e1726d446a441bdf127da483c6e14
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(N=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C2N=C([H])N([H])C2=N1
[:1frag_41][Ring2][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_41][C][C][Ring1][:1frag_41][C][Ring1][C][C][:1frag_52][C][:3frag_22][C]
4.31473
null
null
0.059563
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C", "N", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.26590319, -0.09185472, 3.20595824 ], [ -0.07956287, -0.33636027, 4.51437277 ], [ -0.85191738, 0.26461322, 5.50424436 ], [ -1.51982772, 0.78490128, 6.37591822 ], [ -2.28412556, 1.38186981, 7.36899193 ], [ -2.10159337, 1.1558...
null
null
null
null
null
null
null
null
null
null
null
null
7.901739
2.220028
18.134832
35.718661
optomechanics
0d91ada22c904356be88a48389aba34b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C1=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C([H])C([H])=C1[H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][=N][:0frag_41][Branch][:1frag_65][Branch][:1frag_41][=N][Branch][:1frag_65][Branch][:1frag_65][Branch][:1frag_41][N][C][:4frag_56][C]
4.210374
null
null
0.272441
[ "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" ]
[ [ -0.61645796, -2.6933328, 1.65925882 ], [ -0.79607654, -3.60425641, 2.63080113 ], [ -1.29361921, -5.90714267, 3.32587058 ], [ -1.11314934, -4.96710062, 2.36599863 ], [ -1.19320087, -5.65538667, 4.68946433 ], [ -1.10729153, -5.4...
null
null
null
null
null
null
null
null
null
null
null
null
9.466407
2.764503
20.878417
65.83062
optomechanics
0d9556071d059f166ee33d594f81096f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(Cl)=NC(C([H])=C([H])C#CC#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][Branch][C][=Branch][=Branch][Branch][:1frag_41][C][Branch][=Branch][:1frag_65][Branch][:1frag_65][C][:1frag_41][N][:3frag_37][Ring1][:0frag_20][pop][=Branch]
4.202594
null
null
0.28987
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.26378502, -1.09471085, 3.01753758 ], [ -0.40093641, -1.86550995, 4.11046484 ], [ -0.34235649, -1.34764981, 5.4343453 ], [ -0.47212416, -2.11565263, 6.54203065 ], [ -0.40796127, -1.60568416, 7.8300114 ], [ -0.3491488, -1.161...
null
null
null
null
null
null
null
null
null
null
null
null
8.702769
2.933475
18.378662
37.484341
phonon
0db02b64358b5d80c094673691ba3e3d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring2][:1frag_1]frag_55][=Branch]
2.816667
null
null
0.764875
[ "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" ]
[ [ -1.7234543142729708, 0.7443887875851789, 3.598095054200914 ], [ -1.6795661663227028, 0.11067915938142935, 2.5598523801889215 ], [ -6.783542580939344, -1.096534664416198, 7.185077607597346 ], [ -6.785660724106766, -0.37003906240382234, 8.398113372544257 ...
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).
0.221077
[ 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, 1.4117874892142362e-13, 5.6423561569513e-13, 1.2681974611086777e-12, 2.2585329873675564e-12, 3.490486979312868e-12, 5.1144717801154815e-12, 6.932664945585865e-12, 9.036470356715842e-12, 1.1465332155902175e-11, 1.4140714640897833e-11, 1.7089702916694982e-11, 2.0356261815068777e-11, 2.386...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0db7ee2bc54f21b77eda3fa59860b671
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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_14][Branch][:7frag_64][O][:1frag_0][=N][#Branch][#Branch][:1frag_1]frag_15][=C]
2.816667
null
null
0.785114
[ "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" ]
[ [ -1.7323872790842756, 0.7536549829835555, 3.591722753844842 ], [ -1.6881028855723992, 0.11941360343467197, 2.553818778670634 ], [ -6.792130994940173, -1.08898578434636, 7.178329940858023 ], [ -6.793598176554349, -0.36370585071104616, 8.392096271937287 ]...
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).
0.215378
[ 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, 1.3507256294356673e-13, 5.399250382724652e-13, 1.2106080027329824e-12, 2.1580909802254578e-12, 3.3774801531938348e-12, 4.855188733693394e-12, 6.616003751791499e-12, 8.60721389994712e-12, 1.0935926643418359e-11, 1.3450711898455037e-11, 1.6405271238695285e-11, 1.950596802136051e-11, 2.288...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0dbfa8ed60c3cb9a611bbdcf0e32fcde
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])C([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring1][:0frag_41][Ring2][Ring2][Ring1][Branch][:1frag_65][Ring1][:1frag_65][C][C][:2frag_56][=Branch][Ring1][:0frag_5][pop][#Branch]
3.759748
null
null
0.326796
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.28927587, -0.68841825, 3.1315172 ], [ 0.57244218, -1.21905026, 4.33764533 ], [ 1.30134422, -2.42636355, 4.52566257 ], [ 1.6224904, -3.0072833, 5.7098317 ], [ 1.66105486, -3.15340395, 8.14404283 ], [ 1.29045215, -2.52141146, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.029848
2.854428
22.213587
36.642269
optomechanics
0dc17084904ae478d25bf3f945bc6f1c
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][Ring1][:0frag_41][C][=Branch][:1frag_65][C][C][:1frag_41]frag_6][Branch][=Branch][:0frag_41][Branch][C][=Branch][Branch][Branch][:2frag_53][Branch][C]
4.240237
null
null
0.340303
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.29682952, -0.11422307, 3.20556932 ], [ -0.75220682, -0.03790491, 4.46852986 ], [ -0.36713531, -0.14912628, 6.88054407 ], [ 0.07961306, -0.23624083, 5.60518125 ], [ 0.45294055, -0.33467517, 7.9861837 ], [ 1.16637359, -0.4935...
null
null
null
null
null
null
null
null
null
null
null
null
9.742742
4.546209
17.530915
24.917362
optomechanics
0dcb541ae5dfd5508ee86e7c3413acf8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C([H])C([H])=N1
[:0frag_41]frag_6][Branch][=Branch][:0frag_65][Ring1][:1frag_41][=Branch][:0frag_65][Ring1][:1frag_41][C][:0frag_65][Branch][:1frag_41][Ring1][Ring1][:3frag_37][Ring1]
4.466372
null
null
0.233446
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.90186187, -1.66544113, 4.11539287 ], [ -0.74357614, -1.36592468, 2.81472497 ], [ -0.2075876, -0.05849747, 6.04712754 ], [ -0.53460254, -0.81371671, 5.15557138 ], [ 0.16935046, 0.80808603, 7.06852785 ], [ 0.02779943, 0.52798...
null
null
null
null
null
null
null
null
null
null
null
null
8.622438
2.486728
19.651574
45.248801
phonon
0dd3d9a543746a88123382613b382fe3
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring1][#Branch][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch]
3.178653
null
null
1.41897
[ "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", ...
[ [ -2.3277627375404095, 1.65039340882189, 2.8849611851289843 ], [ -1.6133304149386904, 0.7460210645834113, 2.496217255663582 ], [ -7.565458699545873, 6.9626931071364115, 7.540603455634245 ], [ -7.304098275427153, 5.892302367693979, 8.427229580672643 ], ...
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).
0.110113
[ 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, 2.5256438108446633e-13, 1.0094545642089225e-12, 2.274928726300751e-12, 4.038198594957798e-12, 6.053626783880661e-12, 8.674401474895177e-12, 1.2434821401730023e-11, 1.6095067986721112e-11, 2.044363983655373e-11, 2.5100066122774045e-11, 3.0352529517552185e-11, 3.605125920014274e-11, 4.231...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0de306b13a057de936bfc8006de749b4
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][C][=Branch][=Branch][:1frag_41][C][#Branch][=Branch][:1frag_65][#Branch][:1frag_41][Ring1][:1frag_65][Branch][:1frag_65][#Branch][:3frag_37][Ring1][: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
0de57126ac68b65a58472c4d8b004794
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:0frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:2frag_56][Ring2][:0frag_46][pop][=Branch][C]
3.973878
null
null
0.374599
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.43772184, -1.428381, 4.05791678 ], [ -0.85636027, -0.85214652, 2.98851558 ], [ -1.09933507, -1.09471206, 5.39618641 ], [ -1.68061078, -1.66985283, 6.47807171 ], [ -1.34666363, -1.34017711, 7.7830544 ], [ -1.0611171, -1.0580...
null
null
null
null
null
null
null
null
null
null
null
null
10.374205
3.508625
18.255851
99.34224
optomechanics
0de91de7faaabbbcf5035b33f8e7e69a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C1=NC(OC(=O)C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C([H])C(Br)=N1
[:1frag_41]frag_11][Ring1][:0frag_65]frag_26][Ring2][:1frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_10][N][:3frag_37][Ring2][:0frag_38][pop][C]
4.379227
null
null
0.384611
[ "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" ]
[ [ 0.51470515, -0.0540879, 3.17624736 ], [ 1.07484109, -0.0628823, 4.39839997 ], [ -0.33627414, -0.08814067, 6.59041286 ], [ 0.31659698, -0.07750875, 5.56553364 ], [ -1.09708069, -0.09463198, 7.75342713 ], [ -0.58370777, -0.08233...
null
null
null
null
null
null
null
null
null
null
null
null
9.762934
4.140719
20.166558
27.353147
optomechanics
0df532ec590803b579402dba9afa352a
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]
[:1frag_41][C][:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][:1frag_65][Branch][:1frag_41][C][:3frag_37][Ring1][:0frag_46][pop][Ring2]
4.383986
null
null
0.251193
[ "C", "C", "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" ]
[ [ 0.64729908, -2.76009604, 1.52665634 ], [ 0.88408276, -3.73561858, 2.42323042 ], [ 0.84430732, -3.56512339, 3.83572152 ], [ 1.08764464, -4.56465207, 4.71445721 ], [ 1.04853325, -4.39167967, 6.09250054 ], [ 1.01845806, -4.253077...
null
null
null
null
null
null
null
null
null
null
null
null
8.426162
2.708932
18.699208
34.604278
optomechanics
0e012026b4c47113f05c7a6d76b71b9b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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]
[#Branch][:1frag_41][=N][:1frag_41][C][:1frag_65][C][Ring1][Branch][:1frag_41][N][=Branch][=Branch][=Branch][:1frag_65][Branch][: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" ]
[ [ -1.22992294, 1.67725, 2.42838816 ], [ -0.58753011, 0.76984392, 3.1817032 ], [ -0.60131141, 0.77154739, 4.60448435 ], [ 0.05135985, -0.14475838, 5.35739592 ], [ 0.0380628, -0.13517146, 6.7470332 ], [ 0.03306109, -0.13093749, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.052921
3.510663
16.90238
36.304163
optomechanics
0e058a7f953167064a041fdbd834ab34
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][Ring1][:1frag_41][Ring1][C][C][#Branch][:1frag_65][C][:1frag_41][Branch][:1frag_65][N][:1frag_65][=N][:3frag_37][C][:0frag_20][pop][C]
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" ]
[ [ -0.35708361, -1.50287861, 2.82730878 ], [ -0.56002025, -2.4129879, 3.79548625 ], [ -0.4926316, -2.09895193, 5.18184486 ], [ -0.69333508, -3.01002728, 6.1627513 ], [ -0.62454352, -2.69979356, 7.51528353 ], [ -0.56428054, -2.432...
null
null
null
null
null
null
null
null
null
null
null
null
9.908711
4.52574
20.717248
21.011917
optomechanics
0e0e45ebe03d684b804031ba25f18a5f
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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=NC(Cl)=NC([H])=C1Br)=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][C][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41]frag_11][Ring2][:1frag_65][N][:1frag_37][Branch][:0frag_20][pop][Ring1][:0frag_38][pop][Ring1]
4.419564
null
null
0.266988
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "Cl", "Br", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.77436075, -0.41802469, 2.79015161 ], [ -0.72469278, -0.17820674, 3.6046373 ], [ 0.6154979, 0.1292217, 3.2566123 ], [ 1.61009618, 0.35768056, 4.15034896 ], [ 1.43721422, 0.31877071, 5.52849719 ], [ 1.30169253, 0.28870943, ...
null
null
null
null
null
null
null
null
null
null
null
null
8.075938
2.796515
16.186495
31.451409
optomechanics
0e0f90871cf720bda915c496c4777070
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])=C([H])C(Cl)=N1
[:1frag_41][Branch][=Branch][:0frag_41][C][Ring1][:1frag_65][#Branch][:1frag_41][Branch][:1frag_65][#Branch][:1frag_65][Ring1][:3frag_37][Ring2][:0frag_20][pop][Ring1]
4.393638
null
null
0.185535
[ "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" ]
[ [ 0.38161071, -1.55687486, 2.79354888 ], [ 0.61503733, -2.44909265, 3.77297369 ], [ 1.19705733, -4.70627423, 4.54939304 ], [ 0.96414667, -3.81367438, 3.55802971 ], [ 1.12269803, -4.40020294, 5.904553 ], [ 1.06298501, -4.15330632...
null
null
null
null
null
null
null
null
null
null
null
null
7.914324
1.925422
18.216306
46.450894
phonon
0e0f9c6b2078363423c9e23a02c89469
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][N][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][=Branch][Ring1]
3.178653
null
null
1.413619
[ "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", ...
[ [ -2.330659072112825, 1.652994227555504, 2.8812965604828413 ], [ -1.6154023960289812, 0.7485619723134198, 2.4942173007249093 ], [ -7.573339212499918, 6.964956665903322, 7.531562862022521 ], [ -7.312138891791223, 5.894943928660366, 8.418695410702975 ], ...
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).
0.110529
[ 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, 2.308952183095736e-13, 9.250303431226903e-13, 2.082426462171605e-12, 3.706169052208885e-12, 5.792174465751865e-12, 8.285532850094146e-12, 1.132172480766691e-11, 1.481659586688444e-11, 1.8768184922857145e-11, 2.3077423652595463e-11, 2.7839900523796146e-11, 3.317845650996354e-11, 3.896031...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e17d4b956f850709dfbd93d2111281d
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring2][Ring2][:1frag_1][=N][Ring2]
2.816667
null
null
0.81182
[ "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" ]
[ [ -1.74311052790915, 0.7660722592997203, 3.584204936004459 ], [ -1.6994260292381578, 0.13270963767191782, 2.5457389159852926 ], [ -6.801654314086986, -1.07900637025248, 7.171356543220414 ], [ -6.802782289724279, -0.3544520666482741, 8.385553684709524 ], ...
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).
0.208293
[ 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, 1.386419462307692e-13, 5.542731529827039e-13, 1.2483850758693293e-12, 2.2275072411592767e-12, 3.48839923960953e-12, 3.177439214518962e-11, 6.797424168675237e-12, 8.884574499712361e-12, 1.1231872203143478e-11, 1.3867169565418003e-11, 1.678348779399208e-11, 2.0022950311671117e-11, 2.34561...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0e21150c7a218ee323f66a3c9103f12b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(N2C(=O)N=C([H])C([H])=C2C2=C([H])C([H])=C([H])N2OC(=O)C#CC([H])=C([H])C#CC#CC([H])=C([H])S[Au])C([H])=N1
[:0frag_41][Ring1][:1frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:3frag_23][=Branch][:2frag_53][Ring1][:2frag_37][Ring1]
4.373401
null
null
0.255927
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "N", "C", "O", "C", "N", "C", "C", "C", "N", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.02902876, -1.10529892, 2.94561763 ], [ -1.35125417, -2.04882421, 2.04394736 ], [ -1.30538967, -1.22322322, 4.30007602 ], [ -1.53489077, -1.29833519, 5.49540489 ], [ -2.02647047, -1.46958865, 8.00190186 ], [ -1.79270056, -1....
null
null
null
null
null
null
null
null
null
null
null
null
9.826921
3.582753
20.129458
47.375617
phonon
0e212788bdb247aafa3b660ad9192fdc
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][#Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][C]
3.178653
null
null
1.366812
[ "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", ...
[ [ 2.591977637582865, 1.1910078754248157, 2.8855493692788645 ], [ 1.4516772897109171, 1.021291883957613, 2.497860240013662 ], [ 3.921788735432167, 1.384312925745185, 3.3264066042531906 ], [ 5.001521580630263, 1.0800645389441215, 2.444198829884296 ], [ ...
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).
0.114315
[ 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, 2.4887172401025226e-13, 1.0055861308574943e-12, 2.2286723248138296e-12, 4.012252769608482e-12, 6.255939342947325e-12, 9.011142526604843e-12, 1.2186891253096466e-11, 1.5984694470838612e-11, 2.008771621264671e-11, 2.480415352279497e-11, 3.004623286284591e-11, 3.580284332893591e-11, 4.1881...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e29871fe2d80d41864c3a8bb99eabe5
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21
[:0frag_65][=Branch][C][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][#Branch]
3.178653
null
null
1.362296
[ "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", ...
[ [ 2.5917711942640724, 1.1915351218548442, 2.885541433064389 ], [ 1.4514810061893593, 1.021818851975798, 2.4978003609027426 ], [ 3.921506884082476, 1.3848681025608887, 3.3266229585633726 ], [ 5.001396637623622, 1.0808088339848092, 2.44455241055782 ], [ ...
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).
0.114694
[ 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, 2.5330006646860637e-13, 1.0103633424698999e-12, 2.268697816415477e-12, 4.408235929065363e-12, 6.417063061481265e-12, 9.107017223675129e-12, 1.2370948015982819e-11, 1.606327397485341e-11, 2.0338283140963753e-11, 2.5197512479313566e-11, 3.0228927000441885e-11, 3.6052459628788114e-11, 4.23...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0e2c29bfe8e0dc8f623e76e211da7f26
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C#CC1=C(C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])N=C([H])N=C1[H]
[:1frag_41][C][:1frag_65][=N][:1frag_41][#Branch][:1frag_41][N][:0frag_41][Branch][Branch][:3frag_37][Branch][Ring1][Ring2][:1frag_65][=Branch][#Branch]
4.330643
null
null
0.191767
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.33656164, 2.38065419, 2.13544873 ], [ -0.48999132, 3.58917762, 2.69960331 ], [ -0.9670736, 3.7537499, 3.99900696 ], [ -1.38659023, 3.90644394, 5.12793607 ], [ -1.85554899, 4.07772377, 6.42731976 ], [ -2.09412127, 5.2931416,...
null
null
null
null
null
null
null
null
null
null
null
null
8.215957
2.644233
14.359768
51.654323
optomechanics
0e2da7369d7eef037b2869060d409d0e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]OC(=O)C#CC1=C2C([H])=C([H])N(C3=C4N=C5C(=O)N(C([H])([H])[H])C(=O)N=C5N([H])C4=C([H])C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C3[H])C2=C([H])C([H])=C1[H]
[:0frag_41][Ring1][:1frag_41][#Branch][:0frag_65][C][:2frag_56][Branch][:0frag_5][pop][#Branch][:6frag_24][=Branch][:1frag_65][Ring1][:1frag_10][Ring1]
3.926858
null
null
0.099296
[ "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", "C", "C", "N", "C", "C", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", ...
[ [ -0.151706, -0.35756436, 4.51801309 ], [ -0.20845347, -0.02153458, 3.2161903 ], [ -0.58829776, 0.50595227, 5.55971671 ], [ -0.5340064, 0.17792943, 6.87205389 ], [ -1.33332069, 1.7658201, 8.77409003 ], [ -0.96194572, 1.02841643,...
null
null
null
null
null
null
null
null
null
null
null
null
8.352217
0.915691
21.250912
127.067558
optomechanics
0e37614fd538683fa151fe92ea4dd814
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])S[Au]
[:1frag_41][Ring1][:0frag_41][Ring2][:1frag_65][Ring1][Ring2][Ring1][:1frag_41][Ring1][C][:0frag_41][C][C][:0frag_41][Ring1][Ring1][:2frag_56][Branch][C]
3.851275
null
null
0.115447
[ "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", "H" ]
[ [ -0.66316903, 1.5775211, 2.73632632 ], [ -0.83349686, 2.05104839, 3.98696363 ], [ 0.03589544, 0.24114479, 5.4613248 ], [ -0.51448577, 1.46022435, 5.24609973 ], [ 0.30895605, -0.23769103, 6.7354058 ], [ 0.55414384, -0.66747767, ...
null
null
null
null
null
null
null
null
null
null
null
null
9.604824
3.678736
23.507351
26.280821
phonon
0e3dd6394b43335bb0179434173641ef
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_55][=Branch][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][=Branch]
2.816667
null
null
0.803604
[ "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" ]
[ [ -1.7462153661510065, 0.7717169481269197, 3.5818441687820908 ], [ -1.7027559563640349, 0.1386545590432022, 2.543185691175044 ], [ -6.798507213563943, -1.0790808861048515, 7.1742402193712005 ], [ -6.798948319137681, -0.3548981135722442, 8.388651112159916 ...
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).
0.210422
[ 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, 1.251293041621207e-13, 5.000926972878461e-13, 1.122134828633603e-12, 1.9997779474034694e-12, 3.1293806521809353e-12, 4.500694521930582e-12, 6.125099125814382e-12, 8.011892364823137e-12, 1.012656538484924e-11, 1.2519035287594793e-11, 1.5139518111384476e-11, 1.805140932564786e-11, 2.11680...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0e3eef90dfb8625d448ff446d7291e44
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][:1frag_65][N][:0frag_41][C][Ring2][Ring1][Ring1][Ring1][:1frag_65][C][C][Ring2][C][Ring2][Ring2][Ring1][C][C][:2frag_56][Branch][O]
3.753388
null
null
0.303683
[ "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" ]
[ [ 1.31732934, -1.65093153, 2.43046985 ], [ 2.02601628, -2.51990038, 3.17240242 ], [ 2.00787115, -2.50327813, 4.56377568 ], [ 2.00405178, -2.50275959, 5.7785936 ], [ 1.28899906, -1.63635003, 7.91519969 ], [ 2.00647454, -2.5084658...
null
null
null
null
null
null
null
null
null
null
null
null
8.366614
2.523903
19.810161
34.432676
optomechanics
0e4a27d4c565be4ccd06b1b793e97f5b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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=C2C(=C([H])C([H])=C1[H])C([H])=C([H])C([H])=C2C1=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][:0frag_41][C][:1frag_41][Ring1][Ring1][:1frag_65][N][:1frag_41][Ring1][C][C][C][:2frag_12][C][:2frag_56][Ring1]
3.646155
null
null
0.031034
[ "C", "C", "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", ...
[ [ 1.06252115, 0.8792988, 4.31212334 ], [ 0.98792395, 0.72179121, 2.97961164 ], [ 2.45862255, 1.3411705, 6.31497853 ], [ 2.29036796, 1.14818131, 4.98328984 ], [ 1.44288266, 1.3032184, 7.31005471 ], [ 1.68524679, 1.57611485, 8...
null
null
null
null
null
null
null
null
null
null
null
null
8.22764
0.926083
18.154946
154.471098
phonon
0e4c1b5c2be5b857c6f00dbef628ae77
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN1-xTB (xtb --opt extreme --gfn 1)
GFN1-xTB (xtb --hess --gfn 1)
GFN1-xTB (dxtb)
NEGF
null
300
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]
[:0frag_65]frag_28][Ring1][:7frag_64][O][:1frag_0][Ring2][:1frag_1][=N][Ring1]
2.816667
null
null
0.812864
[ "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" ]
[ [ -1.7439027487763967, 0.7687404210844924, 3.583163679046826 ], [ -1.7008512388732655, 0.13544451042680758, 2.5446183741733637 ], [ -6.80123848012144, -1.0772559070303132, 7.171042896033916 ], [ -6.802185756836137, -0.35289314106623987, 8.385355423217232 ...
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).
0.208025
[ 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, 1.491369283927388e-13, 5.970307798489061e-13, 1.3415806009511866e-12, 2.3802832534863816e-12, 3.7225561175247e-12, 5.373507628442242e-12, 7.297927019644934e-12, 9.523258917565336e-12, 1.2096049856191726e-11, 1.4900287600982942e-11, 1.809016825227161e-11, 2.151975819764118e-11, 2.5226995...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e4e1ff764d8e0d03e45f0ec209628b0
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][:1frag_1]frag_28][=N][C]
2.816667
null
null
0.837168
[ "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" ]
[ [ -1.7480146962679832, 0.7746123775275043, 3.5799864121391725 ], [ -1.7048448781262078, 0.1409920292909315, 2.54166187009579 ], [ -6.8050723075884765, -1.0703094979620538, 7.1687098974567744 ], [ -6.805707329841404, -0.3459129081882624, 8.38299980200845 ...
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).
0.201986
[ 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, 1.3910237978836948e-13, 5.581212033332894e-13, 1.2531480844332754e-12, 2.228617464183902e-12, 3.4918404973049988e-12, 5.047806790614562e-12, 6.817398208458503e-12, 8.907537034363866e-12, 1.1299133503839265e-11, 1.391679133044832e-11, 1.6949700323842798e-11, 2.0017449503528795e-11, 2.360...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e5386f86981a0a89a0052cebf3903e8
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][C][:7frag_64][O][:1frag_0]frag_51][Ring2][#Branch][:1frag_1][Branch]
2.816667
null
null
0.783922
[ "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" ]
[ [ -1.729201393964059, 0.7473511033459199, 3.5948073255905384 ], [ -1.6851579092625129, 0.11448873411190741, 2.556063296687213 ], [ -6.792202053237126, -1.0940343075437495, 7.1775723192158285 ], [ -6.79476905064907, -0.3683265375634371, 8.391077752547869 ...
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).
0.215705
[ 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, 1.4898232116294235e-13, 6.108705121604663e-13, 1.3403691134436513e-12, 2.4439625670447107e-12, 4.304307344576985e-12, 5.695991421583724e-12, 7.588978057082585e-12, 9.971815040366039e-12, 1.2667094803631151e-11, 1.5558315052954796e-11, 1.8762274719974492e-11, 2.2283511841303394e-11, 2.61...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e6195d710201d8130f82ceacd285288
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][O][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O][Ring2]
3.178653
null
null
1.326028
[ "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", ...
[ [ -2.3307359536201866, 1.6487672055989044, 2.8838356823570366 ], [ -1.6163182761488195, 0.7444668077427864, 2.4948995328771035 ], [ -7.564989192735293, 6.957778261968996, 7.546958295931719 ], [ -7.30274663252458, 5.886852193396985, 8.432672549813763 ], ...
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).
0.11783
[ 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, 2.3038689012100377e-13, 9.216611848716916e-13, 2.073741569089127e-12, 3.694653090413613e-12, 5.812943008887128e-12, 8.355081383693008e-12, 1.1250180474708937e-11, 1.4697071684666163e-11, 1.8532522738645696e-11, 2.3014820951794412e-11, 2.7821097856040033e-11, 3.294718664559326e-11, 3.855...
null
null
null
null
null
null
null
null
null
null
null
null
phonon
0e6797b921748504b2538e22f41dc205
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 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][Ring2][:1frag_1]frag_28][C]
2.816667
null
null
0.811766
[ "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" ]
[ [ -1.7382514718131075, 0.7669829952511596, 3.586540818714177 ], [ -1.695542863673695, 0.13294046179768948, 2.5484495836114314 ], [ -6.795751515622153, -1.0784014824747534, 7.174000502636325 ], [ -6.796836920934607, -0.3538838142923348, 8.388218396438822 ...
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).
0.208306
[ 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, 1.5035763161874022e-13, 6.020384386330735e-13, 1.3540051241670015e-12, 2.4073334471685914e-12, 3.7626247603728125e-12, 5.426937978864066e-12, 7.34100367300039e-12, 9.604662551399024e-12, 1.2181146716305769e-11, 1.5049562290814222e-11, 1.8296896983627242e-11, 2.1663266666638314e-11, 2.54...
null
null
null
null
null
null
null
null
null
null
null
null
optomechanics
0e67b400d26635a5afbfc2def3d138a1
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N(C([H])([H])[H])C(=O)N=C3N([H])C2=C1[H]
[:1frag_41][Ring1][:1frag_41][Ring1][:0frag_65][Ring1][:0frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_5][pop][=Branch]
3.999079
null
null
0.289832
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 1.0919732, 0.28945709, 3.01743209 ], [ 1.85089511, 0.49832749, 4.10765381 ], [ 1.35645944, 0.35867699, 5.434018 ], [ 2.11387522, 0.56901182, 6.53704342 ], [ 1.21189535, 0.31593495, 8.96894291 ], [ 1.63010901, 0.43320972, 7...
null
null
null
null
null
null
null
null
null
null
null
null
10.120341
2.625258
24.903035
92.80421
optomechanics
0e6a3ff6a0576835a4b1f1ba7f68ff1b
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...
[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]
[:1frag_41][C][Ring1][Ring1][:1frag_65][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:2frag_56][=Branch][Ring2]
3.999134
null
null
0.373759
[ "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" ]
[ [ -1.18785603, 0.34733337, 2.97137431 ], [ -1.98996918, 0.55681925, 4.02940704 ], [ -1.53947339, 0.44768442, 5.34200832 ], [ -1.15855771, 0.35468332, 6.49212709 ], [ -1.48735036, 0.43607643, 8.89875838 ], [ -0.70991047, 0.243279...
null
null
null
null
null
null
null
null
null
null
null
null
10.180407
3.530284
23.271011
50.609524
optomechanics
0e6c9cb5a148d292a63846c6f6f2116e
baseline
1.0.0
[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...
frag_0 c1([*:1])c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_1 C(O[*:1])[*:1] 0 frag_2 O=C[*:1] 0 frag_3 C1([*:1])C([*:1])C([*:1])N([*:1])C([*:1])C1[*:1] 0 frag_4 O[*:1] 0 frag_5 C[*:1] 0 frag_6 n1c([*:1])c([*:1])c([*:1])c([*:1])c1[*:1] 0 frag_7 O=C(N(C[*:1])[*:1])[*:1] 0 frag_8 C(C[*:1])[*:1] 0 frag_9 O=C(N(O[*:1])[...
GFN2-xTB (xtb --opt extreme --gfn 2)
null
null
null
PTB (xtb --ptb --hess --raman 289.15 785)
289.15
# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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]
[Ring2][:0frag_41][Ring1][Ring1][Ring2][:1frag_41][Ring1][Ring1][Ring1][C][C][N][:1frag_41][Ring2][Ring1][:0frag_65][Ring1][:0frag_41][C][:2frag_56][Ring1][=Branch][=Branch]
3.764005
null
null
0.304982
[ "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" ]
[ [ -1.92032302, -1.63351097, 3.77846824 ], [ -1.49348983, -1.27649901, 2.55075107 ], [ -1.36585084, -1.13660749, 4.99087361 ], [ -1.74687398, -1.45677455, 6.2539434 ], [ -2.78445059, -2.35670556, 6.61661765 ], [ -3.11559498, -2.6...
null
null
null
null
null
null
null
null
null
null
null
null
9.753772
3.475806
21.725882
41.893927