diff --git "a/bace_regression_train.csv" "b/bace_regression_train.csv"
new file mode 100644--- /dev/null
+++ "b/bace_regression_train.csv"
@@ -0,0 +1,1211 @@
+smiles,selfies,labels
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+C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],0.3968116268934769
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+CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],1.1738764616954078
+CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],1.0221390133981045
+CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.9500987346089813
+CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][=C][N],0.9500987346089813
+CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][C][Branch1][Ring1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.9500987346089813
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+CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N],0.8191972885217734
+CC(C)n1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=N][Ring2][Ring1][O],0.7263214535463627
+CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCF)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][=N][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][N][=C][Ring2][Ring1][O][N],0.6542811747572389
+CCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],-0.5301247156032534
+CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1,[C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O],1.808622086938522
+CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][=O],1.954871286610582
+CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=N][=O][C][Ring2][Ring2][O],1.6087695229592707
+CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring2][Branch2],1.4176298110654972
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+CCC(CC(=O)NCC1CCOCC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.5429886084275686
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+CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],-2.3982010287756825
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