diff --git "a/ddpp_ns_rough_s0/active_loop_log.jsonl" "b/ddpp_ns_rough_s0/active_loop_log.jsonl" new file mode 100644--- /dev/null +++ "b/ddpp_ns_rough_s0/active_loop_log.jsonl" @@ -0,0 +1,634 @@ +{"epoch": 0, "f_star": -0.8289374113082886, "n_oracle_calls": 25, "epoch_fa_scores": [-1.5677685737609863, -1.035186767578125, -0.8289374113082886, -0.9634490013122559, -1.5766940116882324, -1.3685882091522217, -1.5935614109039307, -0.8896092772483826, -1.1057982444763184, -0.9183886051177979, -1.327925443649292, -1.0897910594940186, -1.3260043859481812, -1.3908315896987915, -1.140661597251892, -1.0227720737457275, -1.2042782306671143, -0.8903910517692566, -1.2519149780273438, -1.4128330945968628, -0.8908631801605225, -1.4124609231948853, -1.1049752235412598, -1.3510940074920654, -1.1105445623397827], "epoch_fa_smiles": ["O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(F)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", 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