model_cards/regression_transformer_examples.csv

Molecules: Logp_and_synthesizability,Generate,CCOC1=NC=NC(=C1C)NCCOC(C)C,3,Sample,1.2,20,True,0.3,"<logp>:0.390, <scs>:2.628",N,(C)C,CCO
Molecules: Qed,Generate,CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1,10,Sample,1.0,30,True,0.5,<qed>:0.75,"N, C","C(=O), CC",C1=CC=C(Cl)C=C1
Molecules: Logp_and_synthesizability,Predict,<logp>[MASK][MASK][MASK][MASK][MASK]|<scs>[MASK][MASK][MASK][MASK][MASK]|[C][C][O][C][=N][C][=N][C][Branch1_2][Branch1_1][=C][Ring1][Branch1_2][C][N][C][C][O][C][Branch1_1][C][C][C],1,Greedy,1.0,30,False,0.0,,,,
Proteins: Stability,Predict,<stab>[MASK][MASK][MASK][MASK][MASK]|GSQEVNSGTQTYKNASPEEAERIARKAGATTWTEKGNKWEIRI,1,Greedy,1.0,1,False,0.0,,,,
Proteins: Stability,Generate,GSQEVNSGTQTYKNASPEEAERIARKAGATTWTEKGNKWEIRI,10,Sample,1.2,30,True,0.3,<stab>:0.393,,SQEVNSGTQTYKN,WTEK
Molecules: Qed,Generate,<qed>0.717|[MASK][MASK][MASK][MASK][MASK][C][Branch2_1][Ring1][Ring1][MASK][MASK][=C][C][Branch1_1][C][C][=N][C][MASK][MASK][=C][C][=C][Ring1][O][Ring1][Branch1_2][=C][Ring2][MASK][MASK],10,Sample,1.2,30,False,0.0,,,,
Molecules: Solubility,Generate,ClC(Cl)C(Cl)Cl,5,Sample,1.3,40,True,0.4,<esol>:0.754,,,
Molecules: Rop_catalyst,Predict,<conv>[MASK][MASK][MASK][MASK]|<pdi>[MASK][MASK][MASK][MASK][MASK]|<molwt>[MASK][MASK][MASK][MASK][MASK]|[C][Branch1_2][C][=O][O][C@@Hexpl][Branch1_1][C][C][C][Branch1_2][C][=O][O][C@Hexpl][Ring1][Branch2_2][C].[C][C][C][Branch2_1][Ring1][Ring1][N][C][Branch1_1][=C][N][C][=C][C][=C][Branch1_1][Ring1][O][C][C][=C][Ring1][Branch2_1][=S][C][C][C][Ring2][Ring1][C],1,Greedy,1,0,False,,,,,
Molecules: Rop_catalyst,Generate,C1(=O)O[C@@H](C)C(=O)O[C@H]1C.C2CC(NC(NC1=CC=C(OC)C=C1)=S)CCC2,10,Sample,1.3,50,True,0.5,"<pdi>:1.23, <conv>:0.567, <molwt>:3689",,,C1(=O)O[C@@H](C)C(=O)O[C@H]1C
Molecules: Block_copolymer,Generate,[A];CC1=CC=C(CO[R])C=C1;[A].R -> [B].R><[B];O=C(O[C@H](C([R])=O)C)[C@@H](O[Q])C;[B].Q -> [B].R>,5,Sample,1.0,70,True,0.3,"<Dispersity>:1.080, <MnGPC>:3513.000",,,
Molecules: Crippen_logp,Predict,<logp>[MASK][MASK][MASK][MASK][MASK][MASK]|CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1,1,Greedy,1.0,1,False,0.0,,,,