diff --git "a/thompson_expA_nopen_s2/active_loop_log.jsonl" "b/thompson_expA_nopen_s2/active_loop_log.jsonl"
new file mode 100644--- /dev/null
+++ "b/thompson_expA_nopen_s2/active_loop_log.jsonl"
@@ -0,0 +1,72 @@
+{"epoch": 0, "f_star": -0.5217611789703369, "best_smiles": "O=C(NC1CCCCCC1)c1csc(-c2ccc(Cl)cc2Cl)n1", "n_oracle_calls": 25, "mean_sigma": NaN, "spearman_rho": 0.9999999999999999, "tau": -0.8993528962135314, "elapsed_sec": 30.06466507911682, "epoch_fa_scores": [-1.0688203573226929, -1.5371524095535278, -1.2457022666931152, -1.0346554517745972, -1.5032588243484497, -1.265500783920288, -1.5008753538131714, -1.2981371879577637, -1.162933111190796, -1.2064754962921143, -1.5364696979522705, -1.170503854751587, -0.7190195322036743, -0.5217611789703369, -1.4451028108596802, -1.0805922746658325, -1.2864896059036255, -1.0468919277191162, -0.9002930521965027, -1.3124972581863403, -1.086480736732483, -1.473272442817688, -0.8908671140670776, -0.893295407295227, -0.8955922722816467], "epoch_fa_smiles": ["C[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H](O)c1ccc(F)cc1", "O=C1Cc2cc(C(=O)NC[C@@H]3CCCOC3)ccc2N1", "CC(C)COc1ccc(C(=O)N2CC(C)CC(C)C2)cc1", "CC(=O)N1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1", 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{"smiles": "CC(O)Cn1c2ccccc2c(=O)n1C1CCCCC1", "valid": true, "selected": false}, {"smiles": "Clc1ccc(Oc2ccccc2)cc1Cl", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "Clc1ccccc1", "valid": true, "selected": false}, {"smiles": "C=CC(=O)N1CCN(C)CC1", "valid": true, "selected": false}, {"smiles": "O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccn2)CC1", "valid": true, "selected": false}, {"smiles": "O=C(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "valid": true, "selected": false}, {"smiles": "O=C1NC(=O)c2c1cccc2-c1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccc(-c2ncon2)cc1", "valid": true, "selected": false}, {"smiles": "[NH3+][C@@]1(C(=O)N2CC[NH+](Cc3ccccc3)CC2)Cc2ccccc21", "valid": true, "selected": false}, {"smiles": "C=C1SC(=O)N(c2ccccc2)C1=O", "valid": true, "selected": false}, {"smiles": "c1ccc(-c2ccccc2)cc1", "valid": true, "selected": false}, {"smiles": "Cn1cc([C@H](C(N)=O)c2ccc(Cl)cc2)cn1", "valid": true, 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"O=C(Cc1ccccc1Cl)N1Cc2ccc(-c3cccc(Cl)c3)nc2C1", "valid": true, "selected": false}, {"smiles": "Clc1ccccc1Cl", "valid": true, "selected": false}, {"smiles": "Clc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "CC1c2ccccc2-c2ccccc21", "valid": true, "selected": false}, {"smiles": "C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)[NH+]1CCN(C)CC1", "valid": true, "selected": false}, {"smiles": "C=CC(=O)N1CCN(c2ccccc2)CC1", "valid": true, "selected": false}, {"smiles": "O=c1[nH][nH]c(=O)c2ccccc12", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "valid": true, "selected": true}, {"smiles": "Cc1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(S(=O)(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1Cl", "valid": true, "selected": false}, {"smiles": 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{"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=Cc1c[nH]c2ccccc12", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "c1nc[nH]n1", "valid": true, "selected": false}, {"smiles": "CC(=O)N1C(=O)c2ccccc21", "valid": true, "selected": false}, {"smiles": "SCC1c2ccccc2-c2ccccc21", "valid": true, "selected": false}, {"smiles": "Clc1ccccc1Cl", "valid": true, "selected": false}, {"smiles": "COc1ccccc1", "valid": true, "selected": false}, {"smiles": "O=S1(=O)c2ccccc21", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=[SH](=O)c1ccccc1", "valid": true, "selected": false}, {"smiles": "Cc1cccc(C)c1CN=C1c2ccccc2-c2c1n(C)c1ccccc1c1ccccc1c1ccccc21", "valid": true, "selected": true}, {"smiles": "[CH]1=c2ccccc2=[N][Ge]1", "valid": true, "selected": false}, {"smiles": "c1ccc2c(c1)CCN2", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1N=CSN1c2ccccc2C(=NN)C(=O)c2ccccc2S(=O)(=O)c2ccccc21", "valid": true, "selected": true}, {"smiles": "O=C1CCCCN1", "valid": true, "selected": false}, {"smiles": "Clc1ccc2[nH]ccc2c1", "valid": true, "selected": false}, {"smiles": "c1ccc2ccccc2c1", "valid": true, "selected": false}, {"smiles": "Cc1cc(N2CCN(C)CC2)ccc1Cl", "valid": true, "selected": false}, {"smiles": "O=S(=O)(Nc1ccccc1)c1ccc2ccccc2c1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=CC1c2ccccc2-c2ccccc21", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C)cc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "Clc1ccc(CNn2cccn2)cc1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "Cc1cccc(C)c1C1=NNN=C(O)C(n2c(=O)c3ccccc3n2-c2cccc3ccccc23)S1", "valid": true, "selected": true}, {"smiles": "C=CC(O)=Nc1ccccc1CN", "valid": true, "selected": false}, {"smiles": "C=CC(=O)N1CCc2ccccc2C1=O", "valid": true, "selected": false}, {"smiles": "c1ccc2c(c1)CCNc1ccccc1-2", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "c1ccc2[nH]cnc2c1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "C=CC(O)=NC(=O)N1CCc2cc(N=C(O)c3ccccc3)nn2C1=O", "valid": true, "selected": false}, {"smiles": "NC(=O)N1C(=O)c2ccccc21", "valid": true, "selected": false}, {"smiles": "Clc1ccccc1", "valid": true, "selected": false}, {"smiles": 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"valid": true, "selected": false}, {"smiles": "C1CNCCN1", "valid": true, "selected": false}, {"smiles": "NC(=O)C(=O)c1ccccc1", "valid": true, "selected": false}, {"smiles": "c1ccc(-c2ccccc2)cc1", "valid": true, "selected": false}, {"smiles": "c1ccc2ccccc2c1", "valid": true, "selected": false}, {"smiles": "Cc1ccc(C)cc1", "valid": true, "selected": false}, {"smiles": "O=C1NCCc2ccccc21", "valid": true, "selected": false}, {"smiles": "c1ccc2[nH]ccc2c1", "valid": true, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": null, "valid": false, "selected": false}, {"smiles": "c1ccccc1", "valid": true, "selected": false}, {"smiles": "O=C1Nc2ccccc21", "valid": true, "selected": false}, {"smiles": "O=Cc1nc2ccccc2[nH]1", "valid": true, "selected": false}, {"smiles": "Cc1ccccc1B(c1ccccc1)C(C)CC1=C(c2ccccc2)c2ccccc2N(C)c2ccccc21", "valid": true, "selected": true}, {"smiles": "c1ccc(N2CCNCC2)cc1", "valid": true, 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