diff --git "a/ddpp_ns_llada8_s0/active_loop_log.jsonl" "b/ddpp_ns_llada8_s0/active_loop_log.jsonl"
new file mode 100644--- /dev/null
+++ "b/ddpp_ns_llada8_s0/active_loop_log.jsonl"
@@ -0,0 +1,399 @@
+{"epoch": 0, "f_star": -0.8289374113082886, "n_oracle_calls": 25, "epoch_fa_scores": [-1.5677684545516968, -1.035186767578125, -0.8289374113082886, -0.9634489417076111, -1.5766938924789429, -1.3685883283615112, -1.5935614109039307, -0.8896092176437378, -1.105798363685608, -0.9183887839317322, -1.327925682067871, -1.0897910594940186, -1.3260045051574707, -1.390831470489502, -1.140661597251892, -1.022772192955017, -1.2042781114578247, -0.8903908729553223, -1.2519152164459229, -1.4128329753875732, -0.8908631801605225, -1.4124606847763062, -1.1049753427505493, -1.351094126701355, -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", "C[C@@H]1C[NH+](C)CC[C@H]1NC(=O)NCC1CCCC1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "CC(C)(O)CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "[NH2+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "CCCCCCCCCC(=O)NCc1ccc(-c2nnnn2C)cc1", "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1", "O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCC[NH2+]CC1", "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)oc2c1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3O)cc2)CC1", "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "Cc1csc(N2CC[C@@H](NC(=O)c3cc(C)oc3C)C2)n1", "Cc1nc2cc(CNC(=O)CC3CCOCC3)ccc2o1", "Cc1cccc(-c2noc(COc3ccc(C)cc3C)n2)c1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "CCc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1"], "epoch_all_smiles": [{"smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(F)cc1", "valid": true, "selected": true}, {"smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "valid": true, "selected": true}, {"smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "valid": true, "selected": true}, {"smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", "valid": true, "selected": true}, {"smiles": "C[C@@H]1C[NH+](C)CC[C@H]1NC(=O)NCC1CCCC1", "valid": true, "selected": true}, {"smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "valid": true, "selected": true}, {"smiles": "CC(C)(O)CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "valid": true, "selected": true}, {"smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "valid": true, "selected": true}, {"smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "valid": true, "selected": true}, {"smiles": "[NH2+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "valid": true, "selected": true}, {"smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "valid": true, "selected": true}, {"smiles": "CCCCCCCCCC(=O)NCc1ccc(-c2nnnn2C)cc1", "valid": true, "selected": true}, {"smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "valid": true, "selected": true}, {"smiles": "C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1", "valid": true, "selected": true}, {"smiles": "O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCC[NH2+]CC1", "valid": true, "selected": true}, {"smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "valid": true, "selected": true}, {"smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)oc2c1", "valid": true, "selected": true}, {"smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "valid": true, "selected": true}, {"smiles": "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3O)cc2)CC1", "valid": true, "selected": true}, {"smiles": "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "valid": true, "selected": true}, {"smiles": "Cc1csc(N2CC[C@@H](NC(=O)c3cc(C)oc3C)C2)n1", "valid": true, "selected": true}, {"smiles": "Cc1nc2cc(CNC(=O)CC3CCOCC3)ccc2o1", "valid": true, "selected": true}, {"smiles": "Cc1cccc(-c2noc(COc3ccc(C)cc3C)n2)c1", "valid": true, "selected": true}, {"smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "valid": true, "selected": true}, {"smiles": "CCc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "valid": true, "selected": true}], "t_gen": 1.437, "t_surrogate": 0.0, "t_oracle": 2.281, "t_ddpp": 6.919, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 25, "cumulative_ddpp_steps": 50, "wall_sec": 10.907, "elapsed_sec": 10.907}
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