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bace_regression_test.csv

@@ -1,4 +1,4 @@
-smiles,selfies,labels
+smiles,selfies,target
 Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCOCC3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1.1738764616954078
 CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2],1.1837100972741301
 COCC(=O)NC(Cc1cccc(-c2ncco2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.1870555731864474

bace_regression_train.csv

@@ -1,4 +1,4 @@
-smiles,selfies,labels
+smiles,selfies,target
 CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][#C][C][C][C][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N],1.0652487012274192
 CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][#C][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][F][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][#Branch2][N],1.1738764616954078
 CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][#C][C][C][F][=C][Ring1][O][N][=C][Ring2][Ring1][O][N],1.1738764616954078

bace_regression_valid.csv

@@ -1,4 +1,4 @@
-smiles,selfies,labels
+smiles,selfies,target
 CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC3)CN4)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][O][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],-0.1256793209462213
 CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOCOC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][O][C][O][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],-0.1256793209462213
 CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],-0.11986212976227341