Split (1)

train · 11.1k rows

task stringclasses 3 values	hash stringlengths 32 32	benchmark_context__model_name stringclasses 1 value	benchmark_context__model_version stringclasses 1 value	benchmark_context__hyperparameters stringclasses 1 value	benchmark_context__grammar stringclasses 1 value	calculation_settings__geometry_method stringclasses 2 values	calculation_settings__hessian_method stringclasses 1 value	calculation_settings__electronic_structure_method stringclasses 1 value	calculation_settings__transport_method stringclasses 1 value	calculation_settings__upconversion_method stringclasses 1 value	calculation_settings__temperature float64 289 300	calculation_settings__oracle_config stringclasses 3 values	molecular_junction__smiles stringlengths 49 226	molecular_junction__encoding stringlengths 47 196	molecular_junction__sa_score float64 2.82 4.5	molecular_junction__hl_gap float64	molecular_junction__oracle_call int64	molecular_junction__fitness float64 0 2.46	structure__species listlengths 17 72	structure__positions listlengths 17 72	phonon_transport__electrode_model stringclasses 1 value	phonon_transport__kappa float64 0.1 10.5 ⌀	phonon_transport__energy listlengths 5k 5k ⌀	phonon_transport__transmission listlengths 5k 5k ⌀	electronic_transport__electrode_geometry stringclasses 1 value	electronic_transport__electrode_method stringclasses 1 value	electronic_transport__conductance float64 0 0.12 ⌀	electronic_transport__seebeck float64 -371.29 265 ⌀	electronic_transport__kappa_el float64 0.04 34.2 ⌀	electronic_transport__zt float64 3.02 8.63 ⌀	electronic_transport__energy listlengths 1k 1k ⌀	electronic_transport__transmission listlengths 1k 1k ⌀	upconversion__log_p_upconversion float64 7.88 12.6 ⌀	upconversion__log_p_upconversion_scaled float64 0.35 6.44 ⌀	upconversion__molecular_length float64 9.46 33.1 ⌀	upconversion__surface_area float64 11.3 320 ⌀
optomechanics	feeed791d83dfab46e45cca3d9d91139	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C1=NC(C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C2C(=N1)C([H])=C([H])C([H])=C2[H]	[:1frag_41][Branch][:0frag_41][C][:0frag_65][Ring1][:1frag_41][Ring1][:0frag_41][Branch][:1frag_65][Ring1][:1frag_41][C][:1frag_65][Ring1][:5frag_57][#Branch]	4.158395	null	null	0.308189	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -0.32635193, 0.57021634, 3.1526139 ], [ -0.65927513, 1.03360118, 4.37046996 ], [ -1.84817669, 2.60493618, 5.83754833 ], [ -1.51732622, 2.1464238, 4.60689944 ], [ -1.00031768, 1.57060028, 8.07527993 ], [ -1.39055135, 2.04717533...	null	null	null	null	null	null	null	null	null	null	null	null	10.315089	3.071841	25.768299	69.457418
optomechanics	fef2e515ba79e75b34cfd30efda9020b	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC#CC([H])=C([H])C1=C([H])C(C2=C(Cl)C(C([H])([H])[H])=C3N=C4C(=O)N([H])C(=O)N=C4N([H])C3=C2[H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C#CS[Au]	[:1frag_65][C][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_65][C][:1frag_41][=Branch][:2frag_56][Ring2][:2frag_56][Ring2][:0frag_5][pop][=Branch][:0frag_20][pop][#Branch]	4.367989	null	null	0.057058	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "C", "Cl", "Au", ...	[ [ 0.62697613, -0.2489895, 3.02513923 ], [ 0.10520619, -0.01467241, 4.09657723 ], [ 0.01851088, 0.07256172, 6.5070815 ], [ -0.54137228, 0.279248, 5.29043751 ], [ -1.19735643, 0.64301397, 8.74004554 ], [ -0.63171821, 0.37496284, ...	null	null	null	null	null	null	null	null	null	null	null	null	8.327485	0.611839	25.906842	115.674406
optomechanics	fef99d0ae95cf4ee817f67b93966f21a	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC(=C([H])C#CC1=C(F)C(C([H])([H])[H])=C2N=C3C(=O)N(C(=O)OC4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C(=O)N=C3N([H])C2=C1[H])C([H])([H])[H])=C([H])S[Au]	[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_50][Ring1][:0frag_65][Ring1][:2frag_56][Ring1][:0frag_16][pop][Ring1][:0frag_5][pop][Ring1][:1frag_10][Ring1][:1frag_26][Ring1]	4.106571	null	null	0.141866	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "F", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...	[ [ -1.2402306, -2.42370305, 1.71362421 ], [ -1.66132427, -3.24628412, 2.6914853 ], [ -1.58393471, -2.92254518, 4.04374224 ], [ -1.50383801, -2.61967575, 5.21601934 ], [ -1.76672309, -3.10106942, 7.54378824 ], [ -1.38942388, -2.24...	null	null	null	null	null	null	null	null	null	null	null	null	8.099239	1.332305	23.397389	56.475127
optomechanics	fefd27d2e5947ee3b63c378194eca7b3	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(C2=C(Br)N=C(F)N=C2OC(=O)C#CC([H])=C([H])C#CS[Au])=C([H])C([H])=N1	[:0frag_65][C][:1frag_41][Ring1][:0frag_65][Ring1][:1frag_10][Ring1][:1frag_37][Branch][:0frag_16][pop][Branch][:0frag_38][pop][Branch][:3frag_37][Ring1]	4.119287	null	null	0.243994	[ "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "F", "Br", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H" ]	[ [ -0.37429046, -1.49844612, 3.79123902 ], [ 0.14110795, -1.52415343, 2.69091439 ], [ -1.00717211, -1.40995469, 5.02278501 ], [ -0.74861313, -2.24287287, 6.05930484 ], [ -1.99544731, -2.00350606, 8.3302421 ], [ -1.40547301, -2.12...	null	null	null	null	null	null	null	null	null	null	null	null	8.149836	2.399751	14.643204	58.124019
optomechanics	fefd9b9c3e4ec82c8949f9f27ff0d901	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(Br)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C#N)C2=C1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C(S[Au])C([H])([H])[H]	[:1frag_50][Ring1][:0frag_41][C][:1frag_65][Ring1][:1frag_65][C][:2frag_56][=Branch][:0frag_46][pop][Ring2][:0frag_38][pop][=Branch][:2frag_33][Ring2][pop][Ring2]	4.282181	null	null	0.276476	[ "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", "Br", "C", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...	[ [ -0.26093827, 0.68390647, 3.22668962 ], [ -0.54939908, 1.85297911, 2.60658919 ], [ -0.89277964, 3.11358802, 3.33813176 ], [ 0.05810705, -0.69604277, 5.21423246 ], [ -0.24270006, 0.49407781, 4.62946669 ], [ 0.07994726, -0.868489...	null	null	null	null	null	null	null	null	null	null	null	null	9.504282	2.75841	19.594491	77.679763
optomechanics	ff107e827e74e72cd201a051596c53e3	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]OC1=C(C#CC([H])=C([H])C#CC([H])=C([H])S[Au])C([H])=C2C(=C1C#CC1=C([H])C([H])=C3N=C4C(=O)N([H])C(=O)N=C4N(C#N)C3=C1[H])N=C1C(=O)N([H])C(=O)N=C1N2[H]	[:1frag_41][C][:1frag_65][C][:1frag_41][Ring1][:1frag_65][#Branch][:2frag_56][Ring1][:0frag_4][pop][Ring1][:1frag_65][#Branch][:2frag_56][=Branch][:0frag_46][pop][#Branch]	4.494033	null	null	0.052876	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "...	[ [ -1.86831621, 0.04191724, 2.61769925 ], [ -2.35506255, 0.05277303, 3.87358716 ], [ -1.54569835, 0.02929409, 5.00427019 ], [ -0.81608795, 0.00832632, 5.97557411 ], [ 0.01897872, -0.01581652, 7.08250996 ], [ 1.37074531, -0.052501...	null	null	null	null	null	null	null	null	null	null	null	null	8.550314	0.565631	24.079039	171.945624
optomechanics	ff1267a126ac9fe1336e687e384008da	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C1=NC([H])=C(OC(=O)C#CC#CC([H])=C([H])C#CC([H])=C([H])C#CS[Au])C(Cl)=N1	[:1frag_65][C][:1frag_41][N][:0frag_65][C][:0frag_41][Ring1][:0frag_65][C][:1frag_65][Ring1][:1frag_10][Ring1][:2frag_37][Branch][:0frag_20][pop]frag_43][Branch]	4.379666	null	null	0.310333	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H" ]	[ [ 1.48291457, -0.15222751, 2.71609903 ], [ 1.24086164, -0.04761254, 3.9008537 ], [ 0.89864018, 0.07947907, 5.24301798 ], [ 1.7866954, -0.06895286, 6.25316905 ], [ 1.11235013, 0.15899474, 8.75923837 ], [ 1.42811602, 0.05465581, ...	null	null	null	null	null	null	null	null	null	null	null	null	8.658515	3.204531	23.280034	17.713794
phonon	ff1c9cef92bc20556348fb55fc15aea0	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C(C#CS[Au])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C([H])C([H])=C21	[:0frag_65][Ring2][#Branch][:5frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][#Branch]	3.178653	null	null	1.208654	[ "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", ...	[ [ -2.349860897537829, 1.6511759934170016, 2.866479952700231 ], [ -1.6333327076690238, 0.7460899567656089, 2.483273215065202 ], [ -7.607247372250651, 6.967332553394962, 7.495145671215085 ], [ -7.346824171996035, 5.899335960133706, 8.384941881035877 ], [...	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).	0.129273	[ 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, 2.3119817150162036e-13, 9.24132515303655e-13, 2.0842479218213805e-12, 3.696334471142704e-12, 5.787758293462897e-12, 8.346051280638811e-12, 1.1380750508660498e-11, 1.4834728931378827e-11, 1.8737738791130276e-11, 2.3088512005053907e-11, 2.794066540634521e-11, 3.317942101621618e-11, 3.9063...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff1f6a0e2739f293acf2bb5aeb10c8cd	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C1=NC(=O)N([H])C(C([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]	[:0frag_41][=N][:0frag_65][Ring1][:0frag_41][C][:1frag_65][C][:1frag_41][=N][:1frag_41][N][:0frag_41][Branch][C][C][Ring1][Ring2][:2frag_53][Ring2]	4.398116	null	null	0.196287	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -1.35783586, -0.27727558, 3.00466953 ], [ -2.35184814, -0.43423479, 2.11612968 ], [ -1.69183845, -0.36976571, 5.58767386 ], [ -1.5515562, -0.32978125, 4.38166583 ], [ -3.05928027, -0.63060726, 7.55935221 ], [ -1.86024137, -0.4...	null	null	null	null	null	null	null	null	null	null	null	null	9.027479	2.772153	19.457088	51.23307
phonon	ff30ab37323441b883d6215cd597647a	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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]frag_28][C]	2.816667	null	null	0.758385	[ "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" ]	[ [ -1.7433142900478305, 0.7758530968810532, 3.582378348920755 ], [ -1.7014119288908962, 0.14220381268785265, 2.5440114746625633 ], [ -6.794840424760821, -1.071167788298857, 7.177989967559104 ], [ -6.793804233002393, -0.3471224949358366, 8.392490529362094 ...	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).	0.222968	[ 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, 1.2638972984521657e-13, 5.054231230587625e-13, 1.1329287117819997e-12, 2.019095828031947e-12, 3.269843597275557e-12, 4.603744468978377e-12, 6.233206225475518e-12, 8.116117153345037e-12, 1.0305792677578474e-11, 1.268011303595662e-11, 1.548731975997697e-11, 1.8397524823021705e-11, 2.15111...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff31478ffb0f1a741c5406dd17b6fa6b	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]OC(=O)C1=NC(=O)N([H])C(C#CC([H])=C([H])C#CC([H])=C([H])C#CS[Au])=C1[H]	[:1frag_65][N][:0frag_41][=Branch][C][:1frag_65][C][:1frag_41]frag_37][Branch][Ring1][:1frag_65][C][:2frag_53][Ring2][:1frag_10][Branch][C]	4.341234	null	null	0.308267	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 1.63911157, -1.33941403, 2.26298022 ], [ 1.67617525, -1.37185989, 3.47608029 ], [ 2.53117986, -2.08729995, 5.61813445 ], [ 1.66568848, -1.36735962, 4.86621331 ], [ 2.50664799, -2.07348212, 7.00703452 ], [ 2.48976742, -2.066577...	null	null	null	null	null	null	null	null	null	null	null	null	8.588234	3.140112	19.104139	26.170241
optomechanics	ff39e42d102e6cc85ff61352b8339525	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(N2C3=NC(=O)N([H])C(=O)C3=NC3=C([H])C([H])=C([H])C(C#CC([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C32)=N1	[:0frag_41][Ring1][:1frag_41][Ring1][:0frag_65][C][:1frag_41]frag_36][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_56][#Branch][:1frag_37][Ring1]	4.238435	null	null	0.275033	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "C", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", ...	[ [ -0.15680513, -0.47670534, 3.28686171 ], [ -1.12247192, -1.22592188, 2.73125927 ], [ 0.09126679, -0.41593153, 4.68694625 ], [ 1.0672111, 0.34279891, 5.23842192 ], [ 1.52404799, 0.45903659, 7.80046113 ], [ 1.30577617, 0.40015622...	null	null	null	null	null	null	null	null	null	null	null	null	9.913277	2.818063	24.147563	69.4808
optomechanics	ff41400c2e964b1c8eecc43b6390faed	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC([H])=C([H])C([H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]	[:1frag_41][C][:1frag_65][Ring1][:1frag_41][C][Ring1][Ring1][:0frag_41][C][Ring2][:1frag_65][C][C][C][C][C][C][C][:2frag_56][=Branch]	3.878568	null	null	0.213019	[ "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" ]	[ [ 0.19461215, -0.16171401, 3.20584318 ], [ 0.01456399, -0.02342126, 4.53244017 ], [ -0.98904176, 0.75943258, 5.0959743 ], [ -1.87101659, 1.44751797, 5.5696996 ], [ -2.8815265, 2.23655686, 6.10451581 ], [ -3.10102207, 2.40571297,...	null	null	null	null	null	null	null	null	null	null	null	null	8.618087	1.854269	20.604061	71.704698
optomechanics	ff41d2da2476b0e0948463e32df35382	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C([H])=C([H])N1C(=O)N=C2C(=NC3=C(F)C(C#N)=C(C#CC#CC([H])=C([H])C([H])=C([H])S[Au])C([H])=C3N2[H])C1=O	[:1frag_41][C][:1frag_41][C][:0frag_65][C][:0frag_65][Ring1][:2frag_56][Ring2][:0frag_16][pop][#Branch][:0frag_46][pop][Ring2][:0frag_41][Ring1]	4.376255	null	null	0.344032	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "F", "N", "C", "C", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 1.14476004, -0.62377216, 2.94422932 ], [ 1.88504217, -1.04087364, 3.99002558 ], [ 1.50138622, -0.8197445, 5.33834751 ], [ 2.23132298, -1.23917571, 6.40271621 ], [ 1.48569721, -0.82927634, 8.86390425 ], [ 1.839036, -1.02117333,...	null	null	null	null	null	null	null	null	null	null	null	null	9.86996	3.699936	23.174397	33.492577
phonon	ff45689dd4e34fa280717d1760e260cd	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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]frag_51][Ring2][#Branch][=Branch][#Branch][:1frag_1][C]	2.816667	null	null	0.815222	[ "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" ]	[ [ -1.7424570790812135, 0.7747009898349395, 3.5831414792806067 ], [ -1.6999503734735155, 0.14082788454226064, 2.5449408079644447 ], [ -6.79312584776404, -1.0700094370325794, 7.181195984162669 ], [ -6.792720782608751, -0.34408649289477844, 8.394569821900157 ...	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).	0.207423	[ 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, 1.3065143042965965e-13, 5.229947334581264e-13, 1.1747569063358387e-12, 2.0994900696430507e-12, 3.267262545583738e-12, 4.7054127087775566e-12, 6.401224168783859e-12, 8.38318910817426e-12, 1.0586227207343146e-11, 1.3066465444355746e-11, 1.5921059609569355e-11, 1.8904476942194215e-11, 2.21...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff4750990326288ef8c3a72368010ae1	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC#CC([H])=C([H])C([H])=C([H])C([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]	[:0frag_41][C][:1frag_65][N][:1frag_65][C][:0frag_41][C][Ring1][Branch]frag_65][C][:1frag_41][C][:0frag_41][C][C][Ring2][Ring1][:2frag_56][=Branch][C]	3.890501	null	null	0.232884	[ "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" ]	[ [ -0.6480925, 0.09179296, 3.24232268 ], [ -1.82285402, 0.25041305, 2.61006333 ], [ -0.52324882, 0.07663952, 4.62473869 ], [ -0.38397247, 0.0596114, 5.83607632 ], [ -0.24023083, 0.04154843, 7.16813807 ], [ -0.10751414, 0.02473176...	null	null	null	null	null	null	null	null	null	null	null	null	9.273572	2.765171	24.293967	41.031399
phonon	ff49d7049e37e5964ac2aa0e0e151317	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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][:1frag_1][Ring2]	2.816667	null	null	0.801023	[ "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" ]	[ [ -1.7337804678303161, 0.7568035403519109, 3.5903611850070027 ], [ -1.6899925278844319, 0.1225669510731604, 2.5524315136245654 ], [ -6.7924788846814765, -1.0852006040354334, 7.178980875256093 ], [ -6.7935625538136595, -0.35968606974122647, 8.39260725682736...	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).	0.2111	[ 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, 1.1892975482468565e-13, 4.761201741025622e-13, 1.0710987218692791e-12, 1.9055291199110425e-12, 2.954462412566028e-12, 4.305143481292406e-12, 5.814133029191648e-12, 7.56708931626271e-12, 9.588808046190334e-12, 1.1849625447535317e-11, 1.436577939939454e-11, 1.7134677357533157e-11, 2.01222...	null	null	null	null	null	null	null	null	null	null	null	null
phonon	ff4a13a14d1deca996394a40ef780d08	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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][N][:7frag_64][O][:1frag_0][=N][Ring2][:1frag_1]frag_55][O]	2.816667	null	null	0.766907	[ "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" ]	[ [ -1.7285391035267856, 0.7585617647317462, 3.5931315828112433 ], [ -1.68595170768106, 0.12439629188148896, 2.555108811006607 ], [ -6.782971995869798, -1.0839850767118633, 7.187089453907674 ], [ -6.784247766179817, -0.3567675632274972, 8.399689265301106 ]...	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).	0.220491	[ 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, 1.2708828130494898e-13, 5.088847637550742e-13, 1.1455709427940497e-12, 2.0356724118875125e-12, 3.1769140269866103e-12, 4.578401460036963e-12, 6.1956021910059e-12, 8.115455356338952e-12, 1.0272878901707028e-11, 1.2657495711276834e-11, 1.5321351826136365e-11, 1.8200340540230897e-11, 2.138...	null	null	null	null	null	null	null	null	null	null	null	null
thermoelectric	ff4c8605834a8b8a070661b3220cfe48	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC(=C([H])C1=C2C(=C(C#N)C([H])=C1[H])C(S[Au])=C([H])N2[H])C([H])([H])[H])=C([H])C([H])=C([H])C([H])([H])OS[Au]	[:0frag_1][Ring1][:0frag_41][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_50][Ring1][:2frag_24][Ring1][:0frag_46][pop]	4.322384	null	null	0.76538	[ "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -2.1347607604494336, 0.22646982522473424, 2.9760404882537133 ], [ -1.3402733069418769, -0.8702718828396604, 2.570871961602873 ], [ -1.0051712206091183, 0.23496445634490737, 5.268672533037278 ], [ -2.054485526967662, 0.4434638599538284, 4.4618109439113525...	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).	2.490128	[ 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, 1.2633628952013476e-12, 5.049761823971988e-12, 1.1390872620142822e-11, 2.0088611329960315e-11, 3.14648133936668e-11, 4.515867541021734e-11, 6.05946542941993e-11, 7.886615666086172e-11, 9.944881029788633e-11, 1.2271345051217963e-10, 1.4629725209047706e-10, 1.731135929050609e-10, 2.013340...	Au(111) 3x4x6 slab (left and right)	Surface Green's function precomputed with DFTB+ (Slater-Koster parameters for Au). Electrode data available at https://huggingface.co/datasets/guise868/electrode_data	0.030511	-185.278687	3.820929	3.857605	[ -5.933600425720215, -5.921587944030762, -5.909575462341309, -5.897564888000488, -5.885552406311035, -5.873539924621582, -5.861527442932129, -5.849516868591309, -5.8375043869018555, -5.825491905212402, -5.813479423522949, -5.801468849182129, -5.789456367492676, -5.777443885803223, -5.7654...	[ 1.5832060107356938e-9, 1.5654640916906715e-9, 9.402296718974412e-10, 1.3314240820960777e-9, 1.246173941815698e-9, 2.048814451427461e-9, 1.8170829285679702e-9, 2.3464388210214793e-9, 2.890521821896641e-9, 1.1372488728511598e-8, 0.000020031198801007122, 1.4300559847413297e-8, 8.913229265772316...	null	null	null	null
phonon	ff4ed314b4a6c5370c2502eda62db5c3	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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]frag_51][Ring2][:1frag_1]frag_15][Ring2]	2.816667	null	null	0.778118	[ "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" ]	[ [ -1.7320320609024265, 0.7499144019578443, 3.5926366246482826 ], [ -1.687145153674086, 0.11593944205905907, 2.5545966158767257 ], [ -6.79343716257673, -1.0921160412121906, 7.1774763913274375 ], [ -6.795309119879949, -0.36674622408164015, 8.39118919394495 ...	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).	0.217314	[ 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, 1.4364660990643513e-13, 5.749822276288064e-13, 1.292746183538529e-12, 2.301917337299564e-12, 3.578783753718784e-12, 5.170479495941738e-12, 6.992455659632357e-12, 9.147377300067205e-12, 1.1585945744463366e-11, 1.4315141086407301e-11, 1.7340903019080756e-11, 2.0618898949331665e-11, 2.4173...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff533497d3bb277ff7ab0acf67cd2fa1	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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]	[:1frag_41][Ring1][Ring1][C][C][Ring1][:0frag_41][Ring2][:1frag_65][Ring1][Ring2][:1frag_41][Ring1][Ring2][Ring2][Ring1][Branch][:2frag_56][=Branch][=Branch][#Branch]	3.686909	null	null	0.226656	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -1.18492488, -2.70550702, 1.54483625 ], [ -0.98772771, -2.20085668, 2.78174068 ], [ -0.29171708, -0.51739103, 4.42850508 ], [ -0.45565688, -0.93891527, 3.14973081 ], [ -0.62803304, -1.27865141, 5.54156637 ], [ -0.89340998, -1....	null	null	null	null	null	null	null	null	null	null	null	null	8.056682	1.934326	16.890354	60.734131
thermoelectric	ff54f124e3c9fc79d784b654101090ca	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]OC(=O)C1=NC([H])=C2C(=N1)C(C#CC(=O)N([H])C1=C([H])C([H])=C(S[Au])C([H])=C1[H])=C(Br)C(C(=O)C([H])([H])S[Au])=C2[H]	[:5frag_0][Branch][:0frag_13][Ring1][:1frag_65][Ring1][:1frag_57][Ring1][:0frag_38][pop][=Branch][:1frag_10][pop][Branch][:1frag_47][Ring1]	3.498893	null	null	0.786373	[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "Br", "O", "C", "O", "O", "C", "C", "Au", "S", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 1.0679928429784602, -0.04323097110381223, 3.2789965882247656 ], [ 0.9500717210283081, 0.13131409937803104, 4.64456584669778 ], [ 0.727441410106718, -0.9665853156716897, 5.481238702929832 ], [ 0.6200022151449645, -2.2418672223478815, 4.925816295480968 ]...	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).	7.377374	[ 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, 2.2701433788352432e-10, 9.07857566900816e-10, 2.0416124346667175e-9, 3.6242959744470227e-9, 5.659710033967258e-9, 8.139485530023194e-9, 1.1054756221540174e-8, 1.4422822935955537e-8, 1.823732809214107e-8, 2.245992192229096e-8, 2.7120639956024206e-8, 3.2213304024253375e-8, 3.7678788089579...	Au(111) 3x4x6 slab (left and right)	Surface Green's function precomputed with DFTB+ (Slater-Koster parameters for Au). Electrode data available at https://huggingface.co/datasets/guise868/electrode_data	0.015825	-273.883453	0.59416	3.461365	[ -5.933600425720215, -5.921587944030762, -5.909575462341309, -5.897564888000488, -5.885552406311035, -5.873539924621582, -5.861527442932129, -5.849516868591309, -5.8375043869018555, -5.825491905212402, -5.813479423522949, -5.801468849182129, -5.789456367492676, -5.777443885803223, -5.7654...	[ -1.0522431537207666e-10, -1.4073051057827968e-10, -1.5668064623497457e-9, -1.1811507327763593e-9, -1.9652035554429403e-9, -1.2175276065118368e-10, -1.7553906106471118e-9, -4.213689397403186e-9, -1.1854826842405686e-10, -9.23849774459029e-10, -1.1183972858930247e-8, -5.962407234605394e-10, -1...	null	null	null	null
phonon	ff57cf7459c0a12ccd3b199233d75ff8	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]	frag_44][C][:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1][=C]	2.816667	null	null	0.831231	[ "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" ]	[ [ -1.753049136567058, 0.7838975974496167, 3.5757171698996735 ], [ -1.7105286198691703, 0.1503826191699956, 2.5372973080163637 ], [ -6.804038698024686, -1.0626007937301243, 7.172302452520054 ], [ -6.802404321088384, -0.3389371399260024, 8.387027501410607 ...	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).	0.203428	[ 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, 1.3065358528147747e-13, 5.421543747795299e-13, 1.7003433166670745e-12, 2.1604734060792774e-12, 3.297567514187749e-12, 4.7508988930411444e-12, 6.465749376877161e-12, 8.450080912769664e-12, 1.0715091140756083e-11, 1.3201477237767545e-11, 1.597141516263001e-11, 1.902994428704119e-11, 2.239...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff5b9ecc1cd4cb8851d503fb6cd2ff89	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]OP(=O)(O[H])N1C(=O)N=C2C(=NC3=C([H])C([H])=C(C#CC([H])=C([H])C([H])=C(C([H])=C([H])S[Au])C([H])([H])[H])C([H])=C3N2[H])C1=O	[:0frag_41][Ring1][:1frag_50][Ring1][:0frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:2frag_32][Ring1]	3.997326	null	null	0.395477	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "O", "P", "O", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 1.44980263, 0.42763077, 4.27298632 ], [ 0.77483204, 0.32465215, 3.11362093 ], [ 1.69522126, 0.61460796, 6.65569632 ], [ 0.8639123, 0.54530812, 5.57495411 ], [ -0.63039909, 0.57771943, 5.6746226 ], [ 2.2456098, 0.74795854, ...	null	null	null	null	null	null	null	null	null	null	null	null	10.518658	4.864354	22.643925	22.314209
phonon	ff5c0e27d441f7d3ac014dd06f4e313e	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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][Ring1]	2.816667	null	null	0.82583	[ "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" ]	[ [ -1.7509768959333265, 0.7775320029090704, 3.577296465735916 ], [ -1.7076316336239474, 0.14339868246401985, 2.539282286826452 ], [ -6.799475925357209, -1.065657695288006, 7.180165610279493 ], [ -6.796916534207909, -0.34064799161449105, 8.394089149571174 ...	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).	0.204759	[ 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, 1.265530649025015e-13, 5.061214576780604e-13, 1.1345790843289572e-12, 2.0236848221472092e-12, 3.1405279852375623e-12, 4.449332395572991e-12, 6.229735911161827e-12, 8.120377634202036e-12, 1.0288317073281483e-11, 1.2707752385099358e-11, 1.533618197713249e-11, 1.822474809953789e-11, 2.1396...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff5f0e927c7cdedb34d879c25896eba7	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][:1frag_41][=Branch][=Branch][=Branch][#Branch][Branch][:1frag_65][Branch][:1frag_41][C][:1frag_65][C][:1frag_65][=N][:3frag_37][Ring1][:0frag_20][pop][Ring2]	4.346847	null	null	0.437034	[ "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" ]	[ [ -0.35406872, -1.46508457, 2.84747799 ], [ -0.54204917, -2.36520906, 3.82793181 ], [ -0.4722895, -2.03294965, 5.20991639 ], [ -0.65692416, -2.93407845, 6.20309848 ], [ -0.58519821, -2.60604835, 7.55127893 ], [ -0.52179811, -2.3...	null	null	null	null	null	null	null	null	null	null	null	null	9.908744	4.460622	20.756579	22.163406
optomechanics	ff79bf28e4cbe5ac4386b1b80336be0e	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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])S[Au]	[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][C][:0frag_41][Ring1][:0frag_41][Ring1][:2frag_56][Branch]	3.728696	null	null	0.204988	[ "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" ]	[ [ 0.4260352, -0.78877498, 3.0650039 ], [ 0.63552017, -2.01163199, 2.55062772 ], [ 0.93179246, -3.12490601, 3.33032586 ], [ 1.19188616, -4.10841525, 3.99519924 ], [ 1.48988634, -5.23973856, 4.74434778 ], [ 1.6007971, -5.25982397,...	null	null	null	null	null	null	null	null	null	null	null	null	8.347127	2.30996	18.65902	46.0637
optomechanics	ff7a17194bf88e15921dee4937f4d2d6	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]	[:1frag_41][Ring2][:1frag_41][C][Ring2][:1frag_65][Ring1][Ring2][Ring2][Ring2][Ring2][C][C][Ring1][:1frag_41][C][Ring1][:1frag_65][Ring1][:2frag_56][Branch]	3.873205	null	null	0.269945	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 1.10472776, 0.52307349, 2.9804768 ], [ 1.82004459, 0.84959824, 4.07322388 ], [ 3.12211827, 1.42499149, 4.0438251 ], [ 3.83874769, 1.74921195, 5.14725306 ], [ 3.38850901, 1.55990536, 6.44889435 ], [ 3.01269914, 1.40147538, ...	null	null	null	null	null	null	null	null	null	null	null	null	8.777185	2.345689	21.167603	50.575302
phonon	ff7b5dce121a05bdbe041339da80f943	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]	[:0frag_65][=N][:7frag_64][O][:1frag_0][Ring2][#Branch][#Branch][:1frag_1]frag_15][Ring1]	2.816667	null	null	0.784581	[ "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" ]	[ [ -1.7297295668376984, 0.7471189339835385, 3.594597441771143 ], [ -1.6852729242914062, 0.11405221306574684, 2.5559780585417813 ], [ -6.79374630837736, -1.0939893262489537, 7.1760405446034605 ], [ -6.796443285463589, -0.3684643000315228, 8.389658020629978 ...	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).	0.215524	[ 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, 1.438265332569591e-13, 5.763299993494231e-13, 1.2913304323416974e-12, 2.2981243644193405e-12, 3.6087484996810693e-12, 5.175480703722979e-12, 7.0592308040740015e-12, 9.19704763735485e-12, 1.1678123745806346e-11, 1.4333888243012183e-11, 1.734271580511315e-11, 2.0676078904546813e-11, 2.426...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ff83bac6d7ad4dbd161935c6b64aedf6	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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([H])=C([H])C#CS[Au])=C1[H]	[:1frag_65][N][:0frag_41][Branch][:0frag_41][C][Ring1][:1frag_41][Ring1][:0frag_65][Branch][:0frag_41]frag_24][Branch][Branch][:1frag_41]frag_37][C][:2frag_53][Ring1]	4.365087	null	null	0.054794	[ "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" ]	[ [ -0.45710206, -0.13261637, 3.06312128 ], [ -1.16430262, -0.70641455, 3.86608541 ], [ -1.98732375, -1.25271521, 6.07568746 ], [ -2.00766773, -1.39708576, 4.72867254 ], [ -2.84822797, -1.82636566, 8.29554368 ], [ -2.85540349, -1....	null	null	null	null	null	null	null	null	null	null	null	null	8.258691	2.078946	20.145001	44.84211
optomechanics	ff8808bb87d15545fefd90f984825a8c	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]	[:0frag_41][Ring1][C][:1frag_41][C][Ring2][Ring1][N][:1frag_41][Ring2][Ring2][Branch][=Branch][Ring2][:1frag_65][N][C][Ring1][C][:2frag_56][=Branch][N]	3.624947	null	null	0.393082	[ "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" ]	[ [ -0.31961217, 1.62077357, 2.88830802 ], [ -0.37292134, 2.53884523, 1.9069751 ], [ -0.4142396, 1.93593896, 4.26993565 ], [ -0.3500202, 1.01492793, 5.26313971 ], [ -0.43020674, 1.3459934, 6.63960052 ], [ -0.33965964, 0.4342921, ...	null	null	null	null	null	null	null	null	null	null	null	null	8.640231	3.289739	19.682487	22.62965
optomechanics	ff881dc071bc230b6157c1ad5a7eb60b	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])S[Au]	[:0frag_41][Ring2][:1frag_41][Ring1][Ring2][Ring1][Ring1][:1frag_41][Ring2][Ring2][C][:0frag_41][C][C][Ring1][:1frag_65][N][C][:2frag_56][=Branch][Ring2]	3.70681	null	null	0.284233	[ "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" ]	[ [ 0.5300831, 0.2986011, 4.50178386 ], [ 0.17102606, 0.13678217, 3.21207572 ], [ 1.7861498, 0.81656744, 4.92022295 ], [ 2.20717612, 1.00002606, 6.19947214 ], [ 1.47444792, 0.71091096, 7.37807949 ], [ 1.96323235, 0.9138124, 8....	null	null	null	null	null	null	null	null	null	null	null	null	9.682153	3.180717	22.55357	47.299222
optomechanics	ff8af018fe3e3b59dc8883ddec8ff1ea	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC(=O)OC1=NC(Br)=NC([H])=C1Br)=C([H])C#CC([H])=C([H])S[Au]	[:0frag_41][N][:0frag_65][N][:1frag_41][C][:0frag_65][C][:1frag_10][C][:1frag_37][C][:0frag_38][pop][Ring2][:0frag_38][pop][C]	4.482677	null	null	0.25163	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "N", "C", "N", "C", "C", "C", "Br", "Br", "Au", "S", "H", "H", "H", "H", "H" ]	[ [ 0.17440026, 0.697637, 4.4757058 ], [ -0.06432915, 0.36042378, 3.19435425 ], [ 2.10496229, 2.28530613, 5.20928351 ], [ 1.20227845, 1.54461755, 4.87512634 ], [ 3.12598575, 3.12338099, 5.63559281 ], [ 3.33893981, 3.42851573, ...	null	null	null	null	null	null	null	null	null	null	null	null	7.952628	2.696291	15.087324	35.48102
optomechanics	ff976d370befd2a95e7d29f257a806c1	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(F)C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1F)=C([H])S[Au]	[:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:2frag_56][#Branch][:0frag_16][pop][Ring2][:0frag_16][pop][Ring1]	3.996341	null	null	0.279743	[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "F", "F", "Au", "S", "H", "H", "H", "H", "H" ]	[ [ 0.96403363, -0.63667632, 3.00264078 ], [ 1.63174245, -1.07902047, 4.08572934 ], [ 1.21529072, -0.79956081, 5.37833056 ], [ 0.85534936, -0.55836062, 6.51835961 ], [ 0.45736552, -0.29254396, 7.76890295 ], [ 0.08895125, -0.046808...	null	null	null	null	null	null	null	null	null	null	null	null	8.945244	2.516915	16.728849	80.704721
phonon	ffb186a16a5d8537e85a621e5bd28b47	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21	[:0frag_65][=Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O][C]	3.178653	null	null	1.370022	[ "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", ...	[ [ 2.5916559908581354, 1.1910237491123647, 2.885791489112401 ], [ 1.4513765872904538, 1.0212868891709197, 2.4980431256382256 ], [ 3.9214551362412102, 1.3843082777186455, 3.3267003730215046 ], [ 5.001183101316449, 1.0800803229565354, 2.444488381073487 ], ...	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).	0.114047	[ 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, 2.5295190204596696e-13, 1.0026888173919613e-12, 2.2424421260852645e-12, 3.999232802559538e-12, 6.2821865765005924e-12, 9.001843541411869e-12, 1.2250207792607881e-11, 1.592446834119965e-11, 2.0137523593088957e-11, 2.4839276469013072e-11, 3.0133135570098446e-11, 3.580313823192682e-11, 4.2...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ffc964d9f377e343832873e3a0a29168	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC#CC1=C2C([H])=C([H])C([H])=C([H])C2=C(C#CS[Au])C2=C([H])C([H])=C([H])C([H])=C12)=C([H])C#CC(=O)ON1C([H])=C([H])C([H])=C1Cl	[:0frag_65][C][:8frag_64][#Branch][:1frag_65][Ring1][:0frag_65][Ring1][:0frag_41]frag_36][Ring2][:0frag_65][C][:1frag_10][C][:3frag_23][=Branch][:0frag_20][pop][#Branch]	3.877451	null	null	0.422821	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "N", "C", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...	[ [ 0.24521829, 1.85975319, 3.59226819 ], [ 0.32953949, 1.91772282, 2.38356175 ], [ 0.87953923, 5.15414434, 6.13502399 ], [ 0.76291189, 5.00004567, 7.52798558 ], [ 0.44432487, 3.78631692, 8.06363107 ], [ 0.22488063, 2.66099821, ...	null	null	null	null	null	null	null	null	null	null	null	null	10.754727	3.679202	23.916086	69.584799
optomechanics	ffcb2393000ea77513e4d93b90905c10	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC([H])=C(S[Au])C([H])([H])[H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]	[:1frag_50][C][:1frag_65][Branch][:1frag_41][Ring1][:1frag_41][Ring2][Ring1][:0frag_41][C][:1frag_41][C][Ring2][C][:2frag_56][Branch][=Branch][C]	3.792334	null	null	0.064667	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...	[ [ -0.12054945, -1.75457809, 4.18308936 ], [ 0.04989948, -0.95985144, 3.1030804 ], [ 0.37573918, 0.4913059, 3.20155422 ], [ -0.01057412, -1.30914299, 5.49467759 ], [ 0.07626614, -0.94226812, 6.65134817 ], [ 0.17535857, -0.5168905...	null	null	null	null	null	null	null	null	null	null	null	null	8.694982	2.021686	23.638391	50.232696
optomechanics	ffcc27beebf2dd032b4a9168277bf467	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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)N1C(=O)N=C2C(=NC3=C(Cl)C(N([H])[H])=C(C([H])=C(C([H])=C([H])C([H])=C([H])S[Au])C([H])([H])[H])C(C#N)=C3N2[H])C1=O	[:0frag_41][C][:1frag_41][Ring1][:1frag_50][Ring1][:2frag_56][#Branch][:0frag_46][pop][Ring2][:0frag_17][pop][=Branch][:0frag_20][pop][=Branch][:1frag_10][pop][Ring2]	4.109138	null	null	0.13425	[ "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", "Cl", "O", "C", "O", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -1.0631559, -1.54391975, 4.12982868 ], [ -0.92001687, -1.24569371, 2.82264311 ], [ -0.65176948, -0.67339408, 5.18064372 ], [ -0.81672635, -0.8071207, 6.51712535 ], [ -1.42407902, -1.94801966, 8.58722608 ], [ -1.61226386, -1.75...	null	null	null	null	null	null	null	null	null	null	null	null	8.207671	1.714548	17.867657	75.352377
optomechanics	ffcdaffcff34707ddb4eaaa9cf1bd6f6	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_65][Ring1][:3frag_37][Ring1][:0frag_20][pop][Ring1]	4.346847	null	null	0.443413	[ "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" ]	[ [ -0.35705357, -1.50287343, 2.8273185 ], [ -0.55999188, -2.41297911, 3.79549891 ], [ -0.49260218, -2.09894176, 5.18185732 ], [ -0.69331068, -3.01001675, 6.16276314 ], [ -0.62451778, -2.69978697, 7.51529684 ], [ -0.56425955, -2.4...	null	null	null	null	null	null	null	null	null	null	null	null	9.908693	4.525723	20.717261	21.011867
phonon	ffd12d0cc740ad80adaa23e910e88c25	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C(C([H])([H])OS[Au])=C1[H]	frag_44][C][:0frag_65]frag_15][Branch][:7frag_64][O][:1frag_0][=N][Ring2][:1frag_1]frag_55][=Branch]	2.816667	null	null	0.778423	[ "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" ]	[ [ -1.7285819901759931, 0.7462806581713293, 3.5951330728289346 ], [ -1.6839468975139822, 0.11259413671307224, 2.5569046471362302 ], [ -6.792034923371607, -1.0945104646061956, 7.1776742288741335 ], [ -6.794215464306241, -0.36921656878888726, 8.39143228757052...	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).	0.217229	[ 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, 1.456416503240257e-13, 5.828189493517488e-13, 1.3112509125376426e-12, 2.3298407474114935e-12, 3.359653267392959e-12, 5.223136593374145e-12, 7.128700407754707e-12, 9.345457567533355e-12, 1.1804822744321264e-11, 1.456742539096556e-11, 1.7718916611730862e-11, 2.1018908835657157e-11, 2.4715...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ffd2d303ae99e103bd0a36eb6f4df41c	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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]	3.686909	null	null	0.489982	[ "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" ]	[ [ -0.83761548, -2.28045866, 3.82835329 ], [ -0.52394342, -1.41373968, 2.84798171 ], [ -1.03544662, -2.82949976, 6.20238654 ], [ -0.72383572, -1.96218101, 5.20900092 ], [ -0.92085525, -2.5141784, 7.54930845 ], [ -0.82255349, -2.2...	null	null	null	null	null	null	null	null	null	null	null	null	10.341856	4.181602	19.928814	44.90132
optomechanics	ffd5dcab9d2ca02de7f9fb0c3d8c0bef	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(C#CC([H])=C([H])C([H])=C([H])C([H])=C([H])C#CC1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]	[:0frag_41][Branch][:1frag_65][C][:1frag_41][Ring2][C][Ring1][:1frag_41][C][C][:0frag_41][Ring1][Ring2][C][:1frag_65][Ring1][:2frag_56][Branch]	3.946024	null	null	0.310885	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 2.42338633, 0.41076957, 3.8086144 ], [ 1.91172192, 0.31453302, 2.56751205 ], [ 1.65248677, 0.34705308, 4.96592072 ], [ 0.96322995, 0.28814188, 5.96471654 ], [ 0.16412901, 0.21638043, 7.09828698 ], [ 0.62794236, 0.29351845, ...	null	null	null	null	null	null	null	null	null	null	null	null	9.31685	2.885121	23.034194	42.666983
phonon	ffdd7bd981cabba21111ea716227df14	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 18 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 6 n_explicit_pops = 3 include_descriptors = True use_smarts_filters = True [Pretrain] ...	[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=C([H])C([H])=C(C#CS[Au])C([H])=C21	[:0frag_65][=Branch][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][O]	3.178653	null	null	1.36794	[ "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", ...	[ [ 2.59195935721468, 1.190910476521275, 2.8856054074153246 ], [ 1.4516598772156721, 1.021224623458915, 2.4978994901983143 ], [ 3.9217685819478865, 1.3842272239838724, 3.3264649305599914 ], [ 5.001500359658181, 1.0799824758769658, 2.444254073717195 ], [ ...	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).	0.11422	[ 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, 2.512185880328144e-13, 1.004974857672647e-12, 2.255976221804401e-12, 4.081335963634913e-12, 6.295891325641678e-12, 9.037327310112975e-12, 1.2240165478405451e-11, 1.5975004305501805e-11, 2.0259263017186058e-11, 2.503414489596345e-11, 3.0165488162925413e-11, 3.611402496495053e-11, 4.22086...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	ffde14da6c87b1e554d9ebdba2be7927	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C(S[Au])=C([H])C([H])=C([H])C([H])=C([H])C1=C([H])C(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H]	[:1frag_41][Ring1][:0frag_41][Ring1][:1frag_41][Ring1][:2frag_56][Ring2][:0frag_46][pop][Ring1]	3.686788	null	null	0.193335	[ "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" ]	[ [ 1.58152708, 0.75651607, 2.70582574 ], [ 1.90494857, 1.09419486, 3.96918081 ], [ 3.58465667, 1.61058447, 5.67464812 ], [ 3.24339221, 1.28848008, 4.40254064 ], [ 4.92887595, 1.83877711, 6.07953039 ], [ 5.38288324, 2.07778613, ...	null	null	null	null	null	null	null	null	null	null	null	null	7.970553	2.149818	14.675304	61.642726
optomechanics	ffe1bdaad5d4fb1ac78001d1460ee8e1	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C1=NC(=O)N(C([H])([H])[H])C(C([H])=C([H])C#CC([H])=C([H])C([H])=C([H])C#CC([H])=C([H])S[Au])=C1[H]	[:1frag_41][Ring1][:1frag_65][C][:1frag_41][Branch][:1frag_41][C][:1frag_65][Branch][:1frag_41][N][Ring1][:2frag_53][C][:0frag_5][pop][C]	4.376001	null	null	0.287881	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "C", "C", "N", "C", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -1.52037718, -1.71676596, 2.25462028 ], [ -1.97759181, -2.23785674, 3.40742021 ], [ -1.44915948, -1.92620077, 4.65759689 ], [ -0.97616533, -1.63922432, 5.73868395 ], [ -0.4388688, -1.30515167, 6.97461589 ], [ -0.90919724, -1.7...	null	null	null	null	null	null	null	null	null	null	null	null	9.020759	3.095766	19.591841	37.807405
optomechanics	ffe1dc3ae7f1e5e724a4a5cee8f6114c	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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][=N][:1frag_41][C][C][:1frag_65][=Branch][:1frag_41][=Branch][=Branch][:1frag_65][Branch][:1frag_65][C][:3frag_37][Ring1][:0frag_20][pop][Ring1]	4.346847	null	null	0.443413	[ "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" ]	[ [ -0.3570209, -1.50286252, 2.82733244 ], [ -0.55996109, -2.41296228, 3.79551787 ], [ -0.49257394, -2.09891889, 5.18187499 ], [ -0.69328745, -3.00999085, 6.16278265 ], [ -0.62449393, -2.69976245, 7.5153167 ], [ -0.56424316, -2.43...	null	null	null	null	null	null	null	null	null	null	null	null	9.908696	4.525732	20.717283	21.011715
optomechanics	ffec940f6f3a0bee863aef58359d4207	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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	[:0frag_41][Ring1][:1frag_41][N][=Branch][Ring1][Ring1][:1frag_65][Ring1][:1frag_41][C][:1frag_65][C][:1frag_65][Branch][:1frag_41][C][:3frag_37][Ring1]	4.43054	null	null	0.299125	[ "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" ]	[ [ 1.77979687, 0.1570727, 4.16248254 ], [ 1.05257084, -0.00553346, 3.04440785 ], [ 1.25647471, -0.06221695, 5.46819245 ], [ 1.97984856, 0.10917354, 6.59900833 ], [ 1.46358139, -0.09777909, 7.87265977 ], [ 1.02231373, -0.27106854,...	null	null	null	null	null	null	null	null	null	null	null	null	9.547305	3.279988	20.746115	45.520533
optomechanics	ffef97c6089f138a7f7fcbb4e0419cff	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain]...	[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])S[Au])=C(Cl)C([H])=N1	[:1frag_41][Branch][:1frag_65][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][:3frag_37][Branch][:0frag_20][pop][Ring2]	4.368674	null	null	0.279067	[ "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" ]	[ [ 0.50703747, -0.93271245, 3.03613384 ], [ 0.62012348, -1.66229019, 4.15833931 ], [ 0.63655334, -1.08461283, 5.42572589 ], [ 0.6442874, -0.58664699, 6.53324882 ], [ 0.64040902, -0.01691009, 7.80109745 ], [ 0.67015523, -0.7456290...	null	null	null	null	null	null	null	null	null	null	null	null	8.302689	2.870443	17.889547	29.438752
phonon	fff759cd359969548a84d5b71ede6c2a	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 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][Branch][:1frag_1][Ring1]	2.816667	null	null	0.809358	[ "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" ]	[ [ -1.7407672093683795, 0.7659297462874856, 3.5851911700007824 ], [ -1.697473160600191, 0.13208994934273896, 2.5470000382860434 ], [ -6.796889137276162, -1.0791638717660488, 7.175481242157498 ], [ -6.797358692683891, -0.35449826637455395, 8.389612781540157 ...	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).	0.208926	[ 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, 1.2423364474743043e-13, 4.972140320996798e-13, 1.119425515824779e-12, 1.989866604823476e-12, 3.1178655577474013e-12, 4.488521967299652e-12, 6.069143451692405e-12, 7.959439531080026e-12, 1.0065985371621178e-11, 1.2437818136534773e-11, 1.5060511865394588e-11, 1.7960263484773087e-11, 2.103...	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	fffe7f692be7b4b7db075b3fe2a9175b	baseline	1.0.0	[General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 model = transformer [Dataset] dataset_path = <redacted> size = 300000 n_groups = 10 n_explicit_pops = 5 include_descriptors = True use_smarts_filters = True [Pretrain] dataset_path...	frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_1 C(O[:1])[:1] 0 frag_2 O=C[:1] 0 frag_3 C1([:1])C([:1])C([:1])N([:1])C([:1])C1[:1] 0 frag_4 O[:1] 0 frag_5 C[:1] 0 frag_6 n1c([:1])c([:1])c([:1])c([:1])c1[:1] 0 frag_7 O=C(N(C[:1])[:1])[:1] 0 frag_8 C(C[:1])[:1] 0 frag_9 O=C(N(O[:1])[...	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	# config.ini [General] encoding_type = GroupSelfies max_seq_length = 30 grammar_path = <redacted> rank_coefficient = 0.01 num_layers = 3 d_model = 512 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(Cl)C([H])=C2N=C3C(=O)N(N([H])[H])C(=O)N=C3N([H])C2=C1I)=C([H])C([H])=C([H])S[Au]	[:1frag_41][Ring1][:1frag_41][Ring1][:1frag_65][Ring1][:2frag_56][Branch][:0frag_17][pop][Ring2][:0frag_34][pop][Ring2][:0frag_20][pop][=Branch]	4.166476	null	null	0.283175	[ "C", "C", "C", "C", "C", "C", "O", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "N", "N", "I", "Cl", "Au", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -0.06563648, -0.98317885, 3.06536647 ], [ -0.08569931, -1.67914452, 4.22019472 ], [ -0.13253021, -3.09717925, 4.30562694 ], [ -0.13331174, -3.79052639, 5.47213588 ], [ -0.09161527, -3.18428949, 6.71892632 ], [ -0.05002109, -2....	null	null	null	null	null	null	null	null	null	null	null	null	8.137455	2.714275	18.136142	28.423106

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