diff --git "a/ddpp_ns_llada4_s2_debug/oracle_timeline.jsonl" "b/ddpp_ns_llada4_s2_debug/oracle_timeline.jsonl" new file mode 100644--- /dev/null +++ "b/ddpp_ns_llada4_s2_debug/oracle_timeline.jsonl" @@ -0,0 +1,4868 @@ +{"call": 1, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480294227600098, "best_so_far": -1.0480294227600098, "epoch": 0, "elapsed_sec": 4.222, "qed": 0.8001, "sa": 2.2181} +{"call": 2, "smiles": "CC1(C)CN(c2ccc(OCc3ccccc3)cc2)CCO1", "score": -1.5653865337371826, "best_so_far": -1.0480294227600098, "epoch": 0, "elapsed_sec": 4.452, "qed": 0.8546, "sa": 1.9321} +{"call": 3, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1", "score": -1.0925382375717163, "best_so_far": -1.0480294227600098, "epoch": 0, "elapsed_sec": 4.454, "qed": 0.9384, "sa": 1.7247} +{"call": 4, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.160728931427002, "best_so_far": -1.0480294227600098, "epoch": 0, "elapsed_sec": 4.456, "qed": 0.8001, "sa": 2.2181} +{"call": 5, 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