Add files using upload-large-folder tool

beam_fa_s0/results.json

@@ -0,0 +1,7 @@
+{
+  "method": "beam_fa",
+  "best_fa": 0.1655450165271759,
+  "total_oracle_calls": 44357,
+  "wall_sec": 7285.97566652298,
+  "seed": 0
+}

beam_fa_tweedie_s3/results.json

@@ -0,0 +1,7 @@
+{
+  "method": "beam_fa",
+  "best_fa": -0.19751416146755219,
+  "total_oracle_calls": 32712,
+  "wall_sec": 8214.717538356781,
+  "seed": 3
+}

ddpp_beam_cvar_s1/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.40400514006614685,
+  "top10_mean": 0.3845696091651917,
+  "total_calls": 48256,
+  "wall_sec": 7282.183053016663,
+  "seed": 1,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_lb_cvar_expA_s2/results.json

@@ -0,0 +1,12 @@
+{
+  "best_fa": -0.08948783576488495,
+  "best_smiles": "OC1=NN2C=CC3=CC=CC(C4=CCN=C4C(O)=NCCN1)N32",
+  "top10_mean_fa": -1.7882280919662457,
+  "collection_best_fa": -0.035668425261974335,
+  "n_collected": 20846,
+  "n_final": 1000,
+  "total_oracle_calls": 21846,
+  "tau_cvar": -0.9782083034515381,
+  "n_top20pct": 4170,
+  "wall_sec": 5724.220973968506
+}

ddpp_mcts_cvar_tweedie_s3/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": -0.4382733106613159,
+  "top10_mean": -0.816130381822586,
+  "total_calls": 22940,
+  "wall_sec": 7208.542449235916,
+  "seed": 3,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_nocvar_s1/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "no_cvar", "cvar_top_frac": null, "n_train_steps": 1200, "best_fa": -0.2630198895931244, "top10_mean": -0.4203049182891846, "n_generated": 42186, "infer_sec": 7152.400809764862}

ddpp_nocvar_s3/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "no_cvar", "cvar_top_frac": null, "n_train_steps": 1200, "best_fa": -0.35385242104530334, "top10_mean": -0.4294189602136612, "n_generated": 36443, "infer_sec": 7134.034534931183}

ddpp_nocvar_s3/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "oracle_budget": 600,
+    "variant": "no_cvar",
+    "cvar_top_frac": null,
+    "n_train_steps": 1200,
+    "best_fa": -0.35385242104530334,
+    "top10_mean": -0.4294189602136612,
+    "n_generated": 36443,
+    "infer_sec": 7134.034534931183
+  }
+]

ddpp_ns_llada16_s42/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.07761356979608536,
+  "top10_mean": 0.01566222627880052,
+  "total_calls": 7542,
+  "wall_sec": 7201.261893749237,
+  "seed": 42,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada1_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.02852284535765648,
+  "top10_mean": -0.19588038511574268,
+  "total_calls": 6431,
+  "wall_sec": 7200.595377206802,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_ns_rough_s3/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.3548367023468018,
+  "top10_mean": 1.159110677242279,
+  "total_calls": 10078,
+  "wall_sec": 7200.666867733002,
+  "seed": 3,
+  "tau_mode": "cvar"
+}

ddpp_online_anneal_s1/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 0.782705545425415,
+  "top10_mean": 0.24721441343426703,
+  "total_calls": 17040,
+  "wall_sec": 7201.219441890717,
+  "seed": 1,
+  "tau_mode": "anneal"
+}

ddpp_online_cvar_expA_fresh075_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 2.06748366355896,
+  "top10_mean": 1.5031901359558106,
+  "total_calls": 9655,
+  "wall_sec": 7200.806960582733,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_expA_fresh10_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.0037709474563599,
+  "top10_mean": 0.7218182444572449,
+  "total_calls": 7124,
+  "wall_sec": 7203.83395242691,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_nobuf_s0/active_loop_log.jsonl

@@ -0,0 +1,10 @@
+{"epoch": 0, "f_star": -0.8289374113082886, "n_oracle_calls": 25, "epoch_fa_scores": [-1.5677684545516968, -1.0351868867874146, -0.8289374113082886, -0.9634491205215454, -1.5766940116882324, -1.3685882091522217, -1.5935614109039307, -0.8896092176437378, -1.1057981252670288, -0.9183886647224426, -1.327925682067871, -1.089791178703308, -1.3260046243667603, -1.390831470489502, -1.1406617164611816, -1.022772192955017, -1.2042782306671143, -0.8903908729553223, -1.2519152164459229, -1.4128329753875732, -0.8908631801605225, -1.4124609231948853, -1.1049752235412598, -1.3510942459106445, -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"], "t_gen": 18.342, "t_surrogate": 0.0, "t_oracle": 22.47, "t_ddpp": 701.815, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 25, "cumulative_ddpp_steps": 50, "wall_sec": 742.994, "elapsed_sec": 742.993}
+{"epoch": 1, "f_star": -0.8052754402160645, "n_oracle_calls": 50, "epoch_fa_scores": [-1.3350706100463867, -1.6858144998550415, -1.0926222801208496, -1.0351234674453735, -1.0153621435165405, -0.9131031632423401, -1.5669697523117065, -1.2972896099090576, -1.5330039262771606, -1.1305075883865356, -1.5887700319290161, -1.4704521894454956, -1.4562264680862427, -0.8052754402160645, -1.1290242671966553, -0.9632520079612732, -1.0668760538101196, -1.6167386770248413, -1.1502336263656616, -1.531295895576477, -1.0356311798095703, -1.044022560119629, -1.0171184539794922, -1.680216670036316, -1.0943673849105835], "epoch_fa_smiles": ["COc1ccc(N(C)C(=O)c2cccc(OC)n2)cc1", "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "Cc1nc2cc(CNC(=O)[C@@H]3CCC[NH+](C)C3)ccc2o1", "O=C(c1ccccc1[O-])N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "CC1(C)C[NH+](CC2CCCCC2)C[C@@H](Cc2ccccc2)O1", "Nc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "O=C(Cc1nc2ccc(Cl)cc2[nH]1)NCc1ccccc1", "O=C(NCC1CCCCC1)Nc1ccc(F)nc1", "C[NH+]1CCC(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)CC1", "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1F", "COc1ccc(C(=O)N2CCC(c3ccc([NH3+])cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)nc1Cl", "Cc1ccc(-n2nccc2NC(=O)c2cc(C)[nH]n2)cc1", "O=C(O)CN1CCN(C(=O)COc2ccccc2)CC1", "O=C(N1CCN(c2cccc(F)c2)CC1)N1CCOC2(CCOCC2)C1", "Cc1ccc(C(=O)NC[C@H]2CCOC3(CCCC3)C2)cn1", "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1"], "t_gen": 12.49, "t_surrogate": 0.0, "t_oracle": 23.825, "t_ddpp": 672.986, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 1452.34, "elapsed_sec": 709.345}
+{"epoch": 2, "f_star": -0.8052754402160645, "n_oracle_calls": 75, "epoch_fa_scores": [-1.0337049961090088, -0.9770758748054504, -1.1210906505584717, -1.2527368068695068, -1.1982043981552124, -1.0616613626480103, -1.5875651836395264, -0.9856134653091431, -1.1674377918243408, -1.2137030363082886, -1.5725176334381104, -0.9506601691246033, -1.2964951992034912, -1.28024423122406, -1.0435267686843872, -1.0742448568344116, -0.9722380042076111, -1.147745966911316, -0.965896487236023, -0.9196669459342957, -1.3310195207595825, -1.0368273258209229, -1.083706259727478, -1.5185679197311401, -1.1862338781356812], "epoch_fa_smiles": ["Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3I)CC2)cc1", "CC(C)[NH+]1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1", "Cc1cccc(OC2CCN(C(=O)c3ccccc3O)CC2)c1", "O=C(Nc1ccc(CC(F)(F)F)cc1)c1ccc(Cl)cc1", "Cc1cc(N)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "OC1(Cc2ccccc2)CC[NH+](Cc2ccc(F)cc2)CC1", "CC(=O)N1CCC(NC(=O)c2ccc(F)c(F)c2)CC1", "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "C[NH+]1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", "CC1(C)CN(C(=O)Nc2ccc(C(=O)O)cc2)CCO1", "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "O=C(N[C@@H]1CCCC[C@H]1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(F)cc1F)N1CCC(c2ccccc2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Cc1ccc(-c2ccc(NC(=O)[C@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "O=C(CC[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc(O)cc2)CC1"], "t_gen": 14.614, "t_surrogate": 0.0, "t_oracle": 19.254, "t_ddpp": 684.295, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 2170.543, "elapsed_sec": 718.202}
+{"epoch": 3, "f_star": -0.7945396304130554, "n_oracle_calls": 100, "epoch_fa_scores": [-1.1583575010299683, -1.7113382816314697, -1.2962524890899658, -1.574810266494751, -1.1165915727615356, -1.4454394578933716, -1.0692662000656128, -1.489235281944275, -1.082248568534851, -1.225650429725647, -0.7945396304130554, -1.3969850540161133, -1.0933513641357422, -1.0679248571395874, -1.5865144729614258, -1.1717286109924316, -1.108316421508789, -1.1457386016845703, -0.8462899923324585, -1.515802264213562, -1.2157880067825317, -1.358318567276001, -1.167028784751892, -1.1296831369400024, -1.2181276082992554], "epoch_fa_smiles": ["COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "O=C(O)Oc1ccc(OCc2ccccc2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)N1CCN=C(O)C1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(Br)cc1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "O=C(Cc1cccc(Br)c1)NC[C@@H](O)Cc1ccccc1", "c1ccc(C[NH+]2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "Cc1cccc(N2CC[C@@H](NC(=O)c3cc(C)on3)C2)c1", "CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)CC1)c1ccccc1", "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "C[NH+]1CCC(CC(=O)NC[C@H](O)Cc2ccccc2)CC1", "C[NH+]1CCCC[C@@H](NC(=O)c2ccc(N3CCCCC3)nc2)C1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "Cc1ccc(NC(=O)N2CCC(N3CCCC3=O)CC2)cc1", "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)nn1", "Cc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "Cc1cccc(N(C)C2CCN(C(=O)c3ccccc3)CC2)c1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1"], "t_gen": 12.876, "t_surrogate": 0.0, "t_oracle": 19.156, "t_ddpp": 654.426, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 100, "cumulative_ddpp_steps": 200, "wall_sec": 2857.041, "elapsed_sec": 686.497}
+{"epoch": 4, "f_star": -0.4526490569114685, "n_oracle_calls": 125, "epoch_fa_scores": [-1.1890428066253662, -1.1466217041015625, -0.4526490569114685, -1.4251996278762817, -1.164544701576233, -0.9895902872085571, -1.3101387023925781, -1.6288495063781738, -1.0825576782226562, -1.1019809246063232, -1.067131757736206, -1.6044139862060547, -0.9175876975059509, -1.0171613693237305, -0.754664421081543, -1.1382993459701538, -1.1600534915924072, -1.5152870416641235, -1.0249327421188354, -1.225803017616272, -1.004205346107483, -1.457960844039917, -1.459884524345398, -0.9589755535125732, -1.148549199104309], "epoch_fa_smiles": ["Cc1ccc(C(=O)N[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "Cc1nc2ccc(C(=O)NCc3sc(C)nc3C)cc2[nH]1", "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "O=C(c1ccc(F)cc1O)N1CCCC[C@H]1Cc1ccccc1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "CCC(C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1", "O=C(NC[C@H]1CCC[C@@H](F)C1)NC1CCOCC1", "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "CC(C)C[NH+]1CCC[C@@H]1NC(=O)NC1CCCC1", "O=C(NCc1cc2ccccc2[nH]1)c1ccc(Cl)c(F)c1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "O=C(Cc1ccc(O)cc1)NC1CC(c2ccccc2)C1", "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "Cc1cc(C(=O)N2CCN(C(=O)C3CC=CC3)CC2)no1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C(=O)N2CCC([NH+](C)C3CCCCC3)CC2)cn1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N)cc3)cc2)CC1"], "t_gen": 16.011, "t_surrogate": 0.0, "t_oracle": 20.455, "t_ddpp": 675.823, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 125, "cumulative_ddpp_steps": 250, "wall_sec": 3569.368, "elapsed_sec": 712.327}
+{"epoch": 5, "f_star": -0.4526490569114685, "n_oracle_calls": 150, "epoch_fa_scores": [-1.2919057607650757, -1.463321328163147, -0.9874308109283447, -0.9267867803573608, -1.048290729522705, -1.4540156126022339, -1.3003989458084106, -1.018310785293579, -1.3692491054534912, -1.1838902235031128, -1.1800073385238647, -0.9501119256019592, -1.363904356956482, -0.9437024593353271, -0.9400674700737, -0.9804323315620422, -0.9063252210617065, -0.6400260329246521, -1.542954444885254, -1.1291857957839966, -1.2923238277435303, -1.5450029373168945, -1.088484525680542, -0.9684557318687439, -1.2662748098373413], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "O=C1Cc2cc(CNC(=O)[C@@H]3CCCCO3)ccc2N1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1O", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)nc1", "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "Nc1cccnc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "O=C(O)CC(=O)c1ccc(NC(=O)c2ccccc2)cc1", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCNC2=O)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1=COCCC1", "O=C(NCc1ccc(F)cc1F)N1CCC2(CCC2)CC1", "Cn1cc([C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1"], "t_gen": 12.398, "t_surrogate": 0.0, "t_oracle": 20.975, "t_ddpp": 691.399, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 150, "cumulative_ddpp_steps": 300, "wall_sec": 4294.2, "elapsed_sec": 724.831}
+{"epoch": 6, "f_star": -0.4526490569114685, "n_oracle_calls": 175, "epoch_fa_scores": [-1.0079338550567627, -0.915545642375946, -1.2374681234359741, -1.1905882358551025, -1.428024172782898, -1.0611305236816406, -1.1727855205535889, -1.0368081331253052, -1.0757055282592773, -1.330314040184021, -1.2067047357559204, -0.8790258765220642, -1.0756539106369019, -1.6821210384368896, -1.5348384380340576, -1.3320773839950562, -1.5236669778823853, -1.225746750831604, -1.6075239181518555, -0.47327277064323425, -1.6964542865753174, -1.5965059995651245, -1.5194576978683472, -1.154482364654541, -0.9604553580284119], "epoch_fa_smiles": ["Cc1ccc(N(C)CC(=O)Nc2ccc(Br)cc2)cc1C", "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Cl", "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1", "Cc1ccccc1NC(=O)c1cccc(N2CCC(O)CC2)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "Nc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)c1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "CC1(C)CC(NC(=O)NCc2cccs2)C1", "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "CCCCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1", "CCCNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1", "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "CCNc1ccc(NC(=O)c2cc(C)on2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "O=C1CCCN1c1ccc(Cl)cc1", "CC(C)(O)CC(=O)NC[C@@H]1CCO[C@H](c2ccccc2)C1", "O=C(OCc1ccccc1)c1ccc2[nH]c(=O)[nH]c2c1", "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1"], "t_gen": 16.791, "t_surrogate": 0.0, "t_oracle": 20.044, "t_ddpp": 673.393, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 175, "cumulative_ddpp_steps": 350, "wall_sec": 5004.481, "elapsed_sec": 710.279}
+{"epoch": 7, "f_star": -0.4526490569114685, "n_oracle_calls": 200, "epoch_fa_scores": [-1.0470794439315796, -0.9689165353775024, -1.4715992212295532, -0.9695689678192139, -1.4452295303344727, -1.0438909530639648, -1.0768084526062012, -1.5755417346954346, -1.5553785562515259, -1.1960128545761108, -0.9925790429115295, -1.4879746437072754, -1.0397313833236694, -1.0201176404953003, -1.1845649480819702, -0.9426431655883789, -0.7948510050773621, -1.085532784461975, -1.1606509685516357, -1.2708061933517456, -0.8713383078575134, -1.409263014793396, -1.070374608039856, -1.3138411045074463, -0.9660437107086182], "epoch_fa_smiles": ["CCC1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n1", "C[C@H]1CN(C(=O)C2CC[NH+](Cc3ccccc3)CC2)CCCO1", "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(O)cc1)N1CCC2(CCOCC2)C1", "CC(C)C(=O)NCC(=O)N1CCC[C@@H]1c1ccccc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3N)CC2)cc1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1F)C1CCOCC1", "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Br)c1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)n[nH]1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(F)cc1", "O=C(c1ccc(F)cc1Cl)N1CCN(C[C@H]2CCCCO2)CC1", "O=C(N[C@@H]1CC12CCC2)N1CCC(c2ccccc2)CC1", "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "CCC(N)C(=O)NCc1ccc(-c2ccc(C)cc2)cc1", "C[C@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1"], "t_gen": 16.173, "t_surrogate": 0.0, "t_oracle": 18.617, "t_ddpp": 708.155, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 5747.463, "elapsed_sec": 742.982}
+{"epoch": 8, "f_star": -0.4526490569114685, "n_oracle_calls": 225, "epoch_fa_scores": [-1.0162781476974487, -1.324952244758606, -1.3299143314361572, -1.274658441543579, -1.1391422748565674, -1.4783580303192139, -1.0823254585266113, -1.1199679374694824, -0.7409044504165649, -1.404724359512329, -1.4185487031936646, -1.5886754989624023, -1.275094747543335, -1.5216171741485596, -0.9926813840866089, -1.6716663837432861, -1.432295560836792, -0.6934971213340759, -1.3874976634979248, -1.1240859031677246, -1.0175853967666626, -0.7683925628662109, -1.4627869129180908, -1.0953376293182373, -0.73179692029953], "epoch_fa_smiles": ["Cc1nc2cc(C(=O)NCC3CCC(O)CC3)ccc2[nH]1", "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(C(O)CC(=O)NCc2ccc(F)cc2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "Cc1ccc(N2CCN(C(=O)c3ccc(O)c(C)c3)CC2)cc1C", "CC(=O)c1ccc(NCc2ccc3c(c2)OCCO3)cc1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(C)nc2)cc1", "O=C(NCC1CCOCC1)N1CC[C@H](O)C2(CCCC2)C1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "CC(C)[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1", "C[NH+]1CCCC[C@H]1C(=O)Nc1ccnn1-c1ccc(Cl)cc1F", "O=C(NCc1ccc(F)cc1)N1CCC2(CCSCC2)C1", "Cc1cc(C(=O)N2CCC(OCC(C)C)CC2)ccc1Cl", "CC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(I)cc2)C1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cn1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1"], "t_gen": 15.99, "t_surrogate": 0.0, "t_oracle": 23.414, "t_ddpp": 729.051, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 6516.014, "elapsed_sec": 768.55}
+{"epoch": 9, "f_star": -0.4526490569114685, "n_oracle_calls": 250, "epoch_fa_scores": [-1.5095304250717163, -0.8982278108596802, -1.1315696239471436, -0.9579106569290161, -1.2299814224243164, -1.698462724685669, -1.247969150543213, -1.5363812446594238, -1.1814541816711426, -1.1135492324829102, -1.4073320627212524, -1.5498102903366089, -1.54085111618042, -1.196265459060669, -1.5017744302749634, -1.1782233715057373, -1.2554090023040771, -0.967124879360199, -1.1630126237869263, -1.5611337423324585, -1.0719937086105347, -0.7700859904289246, -1.4663325548171997, -1.621637225151062, -1.316563367843628], "epoch_fa_smiles": ["Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(F)c1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)[nH]1", "CC(=O)Nc1ccc(COc2ccccc2)cc1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "CCCCCCCCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "Cc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1", "O=C(NCC[NH+]1CC[C@@]2(CCCO2)C1)c1ccc(F)cc1", "O=C(NCc1ccc(Br)cc1)Nc1ccccn1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "OC1(Cc2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1C(=O)O", "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)c1ccc(F)cc1", "Cc1cc(CNC(=O)c2cnc3nc[nH]c3c2)ccc1O", "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "c1ccc(C[NH+]2CCC3(CC[NH+](CCC4CC4)CC3)C2)cc1", "Cn1ccc(CC(=O)NCc2ccc(Cl)c(Br)c2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "O=C(CNC(=O)C1CCCCC1)NC1CCCCC1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1"], "t_gen": 20.301, "t_surrogate": 0.0, "t_oracle": 21.269, "t_ddpp": 707.772, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 250, "cumulative_ddpp_steps": 500, "wall_sec": 7265.394, "elapsed_sec": 749.379}

ddpp_online_cvar_nobuf_s0/oracle_timeline.jsonl

@@ -0,0 +1,250 @@
+{"call": 1, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(F)cc1", "score": -1.5677684545516968, "best_so_far": -1.5677684545516968, "epoch": 0, "elapsed_sec": 40.814, "qed": 0.8544, "sa": 2.1492}
+{"call": 2, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351868867874146, "best_so_far": -1.0351868867874146, "epoch": 0, "elapsed_sec": 41.137, "qed": 0.9063, "sa": 1.7587}
+{"call": 3, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8289374113082886, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.139, "qed": 0.8581, "sa": 3.3935}
+{"call": 4, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", "score": -0.9634491205215454, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.141, "qed": 0.8553, "sa": 2.026}
+{"call": 5, "smiles": "C[C@@H]1C[NH+](C)CC[C@H]1NC(=O)NCC1CCCC1", "score": -1.5766940116882324, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.143, "qed": 0.6706, "sa": 4.3924}
+{"call": 6, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3685882091522217, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.144, "qed": 0.8725, "sa": 2.175}
+{"call": 7, "smiles": "CC(C)(O)CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "score": -1.5935614109039307, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.146, "qed": 0.767, "sa": 3.4781}
+{"call": 8, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8896092176437378, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.148, "qed": 0.8339, "sa": 2.2811}
+{"call": 9, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1057981252670288, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.149, "qed": 0.8615, "sa": 1.6224}
+{"call": 10, "smiles": "[NH2+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9183886647224426, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.151, "qed": 0.8869, "sa": 3.3734}
+{"call": 11, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.327925682067871, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.153, "qed": 0.9441, "sa": 2.267}
+{"call": 12, "smiles": "CCCCCCCCCC(=O)NCc1ccc(-c2nnnn2C)cc1", "score": -1.089791178703308, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.155, "qed": 0.6323, "sa": 2.0639}
+{"call": 13, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3260046243667603, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.158, "qed": 0.935, "sa": 2.6577}
+{"call": 14, "smiles": "C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1", "score": -1.390831470489502, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.159, "qed": 0.9422, "sa": 2.2253}
+{"call": 15, "smiles": "O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCC[NH2+]CC1", "score": -1.1406617164611816, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.161, "qed": 0.9048, "sa": 2.8451}
+{"call": 16, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.022772192955017, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.163, "qed": 0.8346, "sa": 3.2843}
+{"call": 17, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)oc2c1", "score": -1.2042782306671143, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.164, "qed": 0.7235, "sa": 1.9228}
+{"call": 18, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903908729553223, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.166, "qed": 0.9248, "sa": 1.7425}
+{"call": 19, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3O)cc2)CC1", "score": -1.2519152164459229, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.168, "qed": 0.8111, "sa": 2.9171}
+{"call": 20, "smiles": "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.4128329753875732, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.169, "qed": 0.9046, "sa": 3.1378}
+{"call": 21, "smiles": "Cc1csc(N2CC[C@@H](NC(=O)c3cc(C)oc3C)C2)n1", "score": -0.8908631801605225, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.171, "qed": 0.9469, "sa": 2.8684}
+{"call": 22, "smiles": "Cc1nc2cc(CNC(=O)CC3CCOCC3)ccc2o1", "score": -1.4124609231948853, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.172, "qed": 0.9388, "sa": 2.301}
+{"call": 23, "smiles": "Cc1cccc(-c2noc(COc3ccc(C)cc3C)n2)c1", "score": -1.1049752235412598, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.174, "qed": 0.7218, "sa": 1.9095}
+{"call": 24, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.3510942459106445, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.176, "qed": 0.8492, "sa": 2.1915}
+{"call": 25, "smiles": "CCc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.1105445623397827, "best_so_far": -0.8289374113082886, "epoch": 0, "elapsed_sec": 41.177, "qed": 0.8676, "sa": 1.7028}
+{"call": 26, "smiles": "COc1ccc(N(C)C(=O)c2cccc(OC)n2)cc1", "score": -1.3350706100463867, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.311, "qed": 0.8571, "sa": 1.9942}
+{"call": 27, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6858144998550415, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.316, "qed": 0.8486, "sa": 1.3363}
+{"call": 28, "smiles": "Cc1nc2cc(CNC(=O)[C@@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.0926222801208496, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.318, "qed": 0.8729, "sa": 4.0425}
+{"call": 29, "smiles": "O=C(c1ccccc1[O-])N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0351234674453735, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.32, "qed": 0.8682, "sa": 2.1842}
+{"call": 30, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0153621435165405, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.322, "qed": 0.8691, "sa": 1.6668}
+{"call": 31, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9131031632423401, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.323, "qed": 0.9062, "sa": 1.7848}
+{"call": 32, "smiles": "CC1(C)C[NH+](CC2CCCCC2)C[C@@H](Cc2ccccc2)O1", "score": -1.5669697523117065, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.325, "qed": 0.9028, "sa": 4.0359}
+{"call": 33, "smiles": "Nc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.2972896099090576, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.327, "qed": 0.8349, "sa": 3.1962}
+{"call": 34, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.5330039262771606, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.328, "qed": 0.9418, "sa": 1.7086}
+{"call": 35, "smiles": "O=C(Cc1nc2ccc(Cl)cc2[nH]1)NCc1ccccc1", "score": -1.1305075883865356, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.33, "qed": 0.7776, "sa": 1.8812}
+{"call": 36, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(F)nc1", "score": -1.5887700319290161, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.331, "qed": 0.8114, "sa": 2.0741}
+{"call": 37, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)CC1", "score": -1.4704521894454956, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.333, "qed": 0.8551, "sa": 3.4998}
+{"call": 38, "smiles": "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "score": -1.4562264680862427, "best_so_far": -0.8289374113082886, "epoch": 1, "elapsed_sec": 779.334, "qed": 0.9201, "sa": 1.7614}
+{"call": 39, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1F", "score": -0.8052754402160645, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.335, "qed": 0.8311, "sa": 1.781}
+{"call": 40, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc([NH3+])cc3)CC2)cc1", "score": -1.1290242671966553, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.337, "qed": 0.947, "sa": 2.409}
+{"call": 41, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)nc1Cl", "score": -0.9632520079612732, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.338, "qed": 0.7036, "sa": 1.9324}
+{"call": 42, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.0668760538101196, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.34, "qed": 0.774, "sa": 2.3116}
+{"call": 43, "smiles": "O=C(O)CN1CCN(C(=O)COc2ccccc2)CC1", "score": -1.6167386770248413, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.342, "qed": 0.8383, "sa": 1.6994}
+{"call": 44, "smiles": "O=C(N1CCN(c2cccc(F)c2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.1502336263656616, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.343, "qed": 0.7651, "sa": 3.0017}
+{"call": 45, "smiles": "Cc1ccc(C(=O)NC[C@H]2CCOC3(CCCC3)C2)cn1", "score": -1.531295895576477, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.345, "qed": 0.9302, "sa": 3.382}
+{"call": 46, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "score": -1.0356311798095703, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.346, "qed": 0.7281, "sa": 1.8742}
+{"call": 47, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.044022560119629, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.348, "qed": 0.8852, "sa": 1.7426}
+{"call": 48, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0171184539794922, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.349, "qed": 0.7898, "sa": 2.2408}
+{"call": 49, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.680216670036316, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.351, "qed": 0.7634, "sa": 2.5449}
+{"call": 50, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0943673849105835, "best_so_far": -0.8052754402160645, "epoch": 1, "elapsed_sec": 779.352, "qed": 0.7202, "sa": 1.5035}
+{"call": 51, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0337049961090088, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.209, "qed": 0.8669, "sa": 1.7991}
+{"call": 52, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3I)CC2)cc1", "score": -0.9770758748054504, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.212, "qed": 0.7555, "sa": 3.1635}
+{"call": 53, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1", "score": -1.1210906505584717, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.214, "qed": 0.8645, "sa": 3.3566}
+{"call": 54, "smiles": "Cc1cccc(OC2CCN(C(=O)c3ccccc3O)CC2)c1", "score": -1.2527368068695068, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.215, "qed": 0.9451, "sa": 1.9133}
+{"call": 55, "smiles": "O=C(Nc1ccc(CC(F)(F)F)cc1)c1ccc(Cl)cc1", "score": -1.1982043981552124, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.217, "qed": 0.8742, "sa": 1.7086}
+{"call": 56, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0616613626480103, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.219, "qed": 0.8385, "sa": 1.8083}
+{"call": 57, "smiles": "OC1(Cc2ccccc2)CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.5875651836395264, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.22, "qed": 0.8865, "sa": 3.2292}
+{"call": 58, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(F)c2)CC1", "score": -0.9856134653091431, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.222, "qed": 0.8974, "sa": 1.8634}
+{"call": 59, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1674377918243408, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.223, "qed": 0.9124, "sa": 1.964}
+{"call": 60, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", "score": -1.2137030363082886, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.225, "qed": 0.8543, "sa": 3.2037}
+{"call": 61, "smiles": "CC1(C)CN(C(=O)Nc2ccc(C(=O)O)cc2)CCO1", "score": -1.5725176334381104, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.226, "qed": 0.8672, "sa": 2.0899}
+{"call": 62, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -0.9506601691246033, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.228, "qed": 0.7847, "sa": 1.7189}
+{"call": 63, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.2964951992034912, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.229, "qed": 0.8537, "sa": 1.799}
+{"call": 64, "smiles": "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.28024423122406, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.231, "qed": 0.9325, "sa": 2.0248}
+{"call": 65, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "score": -1.0435267686843872, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.232, "qed": 0.8433, "sa": 3.2124}
+{"call": 66, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0742448568344116, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.233, "qed": 0.9122, "sa": 2.0101}
+{"call": 67, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9722380042076111, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.235, "qed": 0.9244, "sa": 3.0978}
+{"call": 68, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.147745966911316, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.237, "qed": 0.9031, "sa": 2.7972}
+{"call": 69, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.965896487236023, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.238, "qed": 0.8761, "sa": 1.8462}
+{"call": 70, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.9196669459342957, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.239, "qed": 0.8913, "sa": 1.7661}
+{"call": 71, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3310195207595825, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.241, "qed": 0.8451, "sa": 1.8293}
+{"call": 72, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0368273258209229, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.242, "qed": 0.9118, "sa": 3.0326}
+{"call": 73, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.083706259727478, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.244, "qed": 0.8996, "sa": 3.4598}
+{"call": 74, "smiles": "O=C(CC[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5185679197311401, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.245, "qed": 0.8739, "sa": 2.9479}
+{"call": 75, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1862338781356812, "best_so_far": -0.8052754402160645, "epoch": 2, "elapsed_sec": 1486.247, "qed": 0.89, "sa": 3.0785}
+{"call": 76, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1583575010299683, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.576, "qed": 0.8736, "sa": 1.5783}
+{"call": 77, "smiles": "O=C(O)Oc1ccc(OCc2ccccc2)cc1", "score": -1.7113382816314697, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.579, "qed": 0.6617, "sa": 1.5159}
+{"call": 78, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)N1CCN=C(O)C1", "score": -1.2962524890899658, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.58, "qed": 0.8816, "sa": 2.417}
+{"call": 79, "smiles": "O=C(NC[C@H]1CCCCO1)Nc1ccc(Br)cc1", "score": -1.574810266494751, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.582, "qed": 0.9005, "sa": 2.2878}
+{"call": 80, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.1165915727615356, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.583, "qed": 0.8244, "sa": 3.0661}
+{"call": 81, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4454394578933716, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.585, "qed": 0.8941, "sa": 3.1012}
+{"call": 82, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0692662000656128, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.586, "qed": 0.921, "sa": 1.698}
+{"call": 83, "smiles": "O=C(Cc1cccc(Br)c1)NC[C@@H](O)Cc1ccccc1", "score": -1.489235281944275, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.588, "qed": 0.8434, "sa": 2.2607}
+{"call": 84, "smiles": "c1ccc(C[NH+]2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.082248568534851, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.589, "qed": 0.7947, "sa": 3.2415}
+{"call": 85, "smiles": "Cc1cccc(N2CC[C@@H](NC(=O)c3cc(C)on3)C2)c1", "score": -1.225650429725647, "best_so_far": -0.8052754402160645, "epoch": 3, "elapsed_sec": 2202.591, "qed": 0.9398, "sa": 2.5535}
+{"call": 86, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1", "score": -0.7945396304130554, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.592, "qed": 0.7986, "sa": 1.7137}
+{"call": 87, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -1.3969850540161133, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.594, "qed": 0.9387, "sa": 2.0746}
+{"call": 88, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0933513641357422, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.595, "qed": 0.9456, "sa": 1.7445}
+{"call": 89, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0679248571395874, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.597, "qed": 0.9157, "sa": 2.2936}
+{"call": 90, "smiles": "C[NH+]1CCC(CC(=O)NC[C@H](O)Cc2ccccc2)CC1", "score": -1.5865144729614258, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.598, "qed": 0.6921, "sa": 3.6587}
+{"call": 91, "smiles": "C[NH+]1CCCC[C@@H](NC(=O)c2ccc(N3CCCCC3)nc2)C1", "score": -1.1717286109924316, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.599, "qed": 0.8696, "sa": 3.778}
+{"call": 92, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.108316421508789, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.601, "qed": 0.9374, "sa": 1.7005}
+{"call": 93, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCCC3=O)CC2)cc1", "score": -1.1457386016845703, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.602, "qed": 0.9127, "sa": 1.9889}
+{"call": 94, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)nn1", "score": -0.8462899923324585, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.604, "qed": 0.9285, "sa": 2.2416}
+{"call": 95, "smiles": "Cc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.515802264213562, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.605, "qed": 0.9076, "sa": 3.0631}
+{"call": 96, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2157880067825317, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.607, "qed": 0.8693, "sa": 1.6835}
+{"call": 97, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.358318567276001, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.608, "qed": 0.9439, "sa": 3.0394}
+{"call": 98, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.167028784751892, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.61, "qed": 0.857, "sa": 1.8223}
+{"call": 99, "smiles": "Cc1cccc(N(C)C2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.1296831369400024, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.611, "qed": 0.8622, "sa": 1.895}
+{"call": 100, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2181276082992554, "best_so_far": -0.7945396304130554, "epoch": 3, "elapsed_sec": 2202.613, "qed": 0.916, "sa": 3.0408}
+{"call": 101, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1", "score": -1.1890428066253662, "best_so_far": -0.7945396304130554, "epoch": 4, "elapsed_sec": 2893.508, "qed": 0.9327, "sa": 2.4211}
+{"call": 102, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.1466217041015625, "best_so_far": -0.7945396304130554, "epoch": 4, "elapsed_sec": 2893.511, "qed": 0.7335, "sa": 1.5352}
+{"call": 103, "smiles": "Cc1nc2ccc(C(=O)NCc3sc(C)nc3C)cc2[nH]1", "score": -0.4526490569114685, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.512, "qed": 0.7811, "sa": 2.3356}
+{"call": 104, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.4251996278762817, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.514, "qed": 0.9059, "sa": 3.0861}
+{"call": 105, "smiles": "O=C(c1ccc(F)cc1O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.164544701576233, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.515, "qed": 0.9368, "sa": 2.3929}
+{"call": 106, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.9895902872085571, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.517, "qed": 0.9015, "sa": 2.8214}
+{"call": 107, "smiles": "CCC(C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1", "score": -1.3101387023925781, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.519, "qed": 0.9015, "sa": 2.303}
+{"call": 108, "smiles": "O=C(NC[C@H]1CCC[C@@H](F)C1)NC1CCOCC1", "score": -1.6288495063781738, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.52, "qed": 0.8131, "sa": 3.2484}
+{"call": 109, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "score": -1.0825576782226562, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.521, "qed": 0.9198, "sa": 2.3177}
+{"call": 110, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1019809246063232, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.523, "qed": 0.917, "sa": 2.8321}
+{"call": 111, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.067131757736206, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.524, "qed": 0.9401, "sa": 1.9895}
+{"call": 112, "smiles": "CC(C)C[NH+]1CCC[C@@H]1NC(=O)NC1CCCC1", "score": -1.6044139862060547, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.526, "qed": 0.6853, "sa": 4.4508}
+{"call": 113, "smiles": "O=C(NCc1cc2ccccc2[nH]1)c1ccc(Cl)c(F)c1", "score": -0.9175876975059509, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.527, "qed": 0.7572, "sa": 1.9845}
+{"call": 114, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.0171613693237305, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.528, "qed": 0.7921, "sa": 1.9592}
+{"call": 115, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.754664421081543, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.53, "qed": 0.8526, "sa": 3.4034}
+{"call": 116, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382993459701538, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.531, "qed": 0.9454, "sa": 2.2486}
+{"call": 117, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1600534915924072, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.533, "qed": 0.9456, "sa": 1.6716}
+{"call": 118, "smiles": "O=C(Cc1ccc(O)cc1)NC1CC(c2ccccc2)C1", "score": -1.5152870416641235, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.534, "qed": 0.9048, "sa": 1.8577}
+{"call": 119, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -1.0249327421188354, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.535, "qed": 0.7576, "sa": 1.8296}
+{"call": 120, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CC=CC3)CC2)no1", "score": -1.225803017616272, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.537, "qed": 0.7681, "sa": 2.4328}
+{"call": 121, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.004205346107483, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.538, "qed": 0.8691, "sa": 1.6668}
+{"call": 122, "smiles": "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "score": -1.457960844039917, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.539, "qed": 0.9201, "sa": 1.7614}
+{"call": 123, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.459884524345398, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.541, "qed": 0.9109, "sa": 3.0033}
+{"call": 124, "smiles": "Cc1ccc(C(=O)N2CCC([NH+](C)C3CCCCC3)CC2)cn1", "score": -0.9589755535125732, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.542, "qed": 0.9239, "sa": 3.7187}
+{"call": 125, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N)cc3)cc2)CC1", "score": -1.148549199104309, "best_so_far": -0.4526490569114685, "epoch": 4, "elapsed_sec": 2893.543, "qed": 0.7368, "sa": 2.8604}
+{"call": 126, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2919057607650757, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.743, "qed": 0.8971, "sa": 2.8924}
+{"call": 127, "smiles": "O=C1Cc2cc(CNC(=O)[C@@H]3CCCCO3)ccc2N1", "score": -1.463321328163147, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.75, "qed": 0.8744, "sa": 2.7261}
+{"call": 128, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874308109283447, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.752, "qed": 0.9221, "sa": 1.7306}
+{"call": 129, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1O", "score": -0.9267867803573608, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.754, "qed": 0.7975, "sa": 1.8436}
+{"call": 130, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048290729522705, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.756, "qed": 0.8001, "sa": 2.2181}
+{"call": 131, "smiles": "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "score": -1.4540156126022339, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.758, "qed": 0.9333, "sa": 1.7053}
+{"call": 132, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "score": -1.3003989458084106, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.759, "qed": 0.9165, "sa": 2.2129}
+{"call": 133, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.018310785293579, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.761, "qed": 0.8591, "sa": 1.6328}
+{"call": 134, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.3692491054534912, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.763, "qed": 0.9352, "sa": 1.7251}
+{"call": 135, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)nc1", "score": -1.1838902235031128, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.765, "qed": 0.941, "sa": 2.5031}
+{"call": 136, "smiles": "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1800073385238647, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.766, "qed": 0.8568, "sa": 3.2041}
+{"call": 137, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "score": -0.9501119256019592, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.768, "qed": 0.8941, "sa": 2.54}
+{"call": 138, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.363904356956482, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.77, "qed": 0.8725, "sa": 2.175}
+{"call": 139, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437024593353271, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.772, "qed": 0.7761, "sa": 1.855}
+{"call": 140, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9400674700737, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.774, "qed": 0.8587, "sa": 3.4326}
+{"call": 141, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.9804323315620422, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.775, "qed": 0.778, "sa": 1.8732}
+{"call": 142, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1", "score": -0.9063252210617065, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.777, "qed": 0.8653, "sa": 1.6817}
+{"call": 143, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6400260329246521, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.779, "qed": 0.9211, "sa": 1.8961}
+{"call": 144, "smiles": "O=C(O)CC(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.542954444885254, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.781, "qed": 0.6523, "sa": 1.5908}
+{"call": 145, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCNC2=O)cc1", "score": -1.1291857957839966, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.782, "qed": 0.9149, "sa": 1.8252}
+{"call": 146, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2923238277435303, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.784, "qed": 0.8811, "sa": 3.0613}
+{"call": 147, "smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1=COCCC1", "score": -1.5450029373168945, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.787, "qed": 0.8727, "sa": 3.7381}
+{"call": 148, "smiles": "O=C(NCc1ccc(F)cc1F)N1CCC2(CCC2)CC1", "score": -1.088484525680542, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.791, "qed": 0.8901, "sa": 2.6556}
+{"call": 149, "smiles": "Cn1cc([C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1", "score": -0.9684557318687439, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.793, "qed": 0.9466, "sa": 2.8768}
+{"call": 150, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2662748098373413, "best_so_far": -0.4526490569114685, "epoch": 5, "elapsed_sec": 3602.798, "qed": 0.8812, "sa": 3.7869}
+{"call": 151, "smiles": "Cc1ccc(N(C)CC(=O)Nc2ccc(Br)cc2)cc1C", "score": -1.0079338550567627, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.037, "qed": 0.9016, "sa": 1.8426}
+{"call": 152, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.915545642375946, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.041, "qed": 0.8171, "sa": 1.723}
+{"call": 153, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Cl", "score": -1.2374681234359741, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.044, "qed": 0.5833, "sa": 1.525}
+{"call": 154, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1905882358551025, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.046, "qed": 0.9452, "sa": 1.6679}
+{"call": 155, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "score": -1.428024172782898, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.048, "qed": 0.8966, "sa": 2.0459}
+{"call": 156, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1", "score": -1.0611305236816406, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.05, "qed": 0.8344, "sa": 2.5622}
+{"call": 157, "smiles": "Cc1ccccc1NC(=O)c1cccc(N2CCC(O)CC2)c1", "score": -1.1727855205535889, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.052, "qed": 0.9151, "sa": 1.7848}
+{"call": 158, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.0368081331253052, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.054, "qed": 0.7335, "sa": 1.5352}
+{"call": 159, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.0757055282592773, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.056, "qed": 0.8615, "sa": 1.6224}
+{"call": 160, "smiles": "Nc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)c1", "score": -1.330314040184021, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.057, "qed": 0.8451, "sa": 1.8776}
+{"call": 161, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2067047357559204, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.059, "qed": 0.909, "sa": 3.0241}
+{"call": 162, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8790258765220642, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.061, "qed": 0.9067, "sa": 1.6937}
+{"call": 163, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0756539106369019, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.063, "qed": 0.9469, "sa": 2.5142}
+{"call": 164, "smiles": "CC1(C)CC(NC(=O)NCc2cccs2)C1", "score": -1.6821210384368896, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.064, "qed": 0.835, "sa": 2.2488}
+{"call": 165, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5348384380340576, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.066, "qed": 0.7336, "sa": 2.2446}
+{"call": 166, "smiles": "CCCCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3320773839950562, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.068, "qed": 0.9058, "sa": 1.7608}
+{"call": 167, "smiles": "CCCNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1", "score": -1.5236669778823853, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.07, "qed": 0.824, "sa": 3.1292}
+{"call": 168, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.225746750831604, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.072, "qed": 0.9165, "sa": 1.7519}
+{"call": 169, "smiles": "CCNc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.6075239181518555, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.074, "qed": 0.8686, "sa": 1.896}
+{"call": 170, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47327277064323425, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.076, "qed": 0.8406, "sa": 1.8966}
+{"call": 171, "smiles": "O=C1CCCN1c1ccc(Cl)cc1", "score": -1.6964542865753174, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.078, "qed": 0.6744, "sa": 1.6371}
+{"call": 172, "smiles": "CC(C)(O)CC(=O)NC[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5965059995651245, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.08, "qed": 0.8757, "sa": 3.116}
+{"call": 173, "smiles": "O=C(OCc1ccccc1)c1ccc2[nH]c(=O)[nH]c2c1", "score": -1.5194576978683472, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.082, "qed": 0.715, "sa": 1.8628}
+{"call": 174, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.154482364654541, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.083, "qed": 0.941, "sa": 2.5327}
+{"call": 175, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9604553580284119, "best_so_far": -0.4526490569114685, "epoch": 6, "elapsed_sec": 4331.085, "qed": 0.9069, "sa": 2.4727}
+{"call": 176, "smiles": "CCC1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0470794439315796, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.272, "qed": 0.8365, "sa": 1.976}
+{"call": 177, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689165353775024, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.274, "qed": 0.9221, "sa": 1.7553}
+{"call": 178, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4715992212295532, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.276, "qed": 0.8865, "sa": 2.7743}
+{"call": 179, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n1", "score": -0.9695689678192139, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.277, "qed": 0.9243, "sa": 2.6094}
+{"call": 180, "smiles": "C[C@H]1CN(C(=O)C2CC[NH+](Cc3ccccc3)CC2)CCCO1", "score": -1.4452295303344727, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.279, "qed": 0.9064, "sa": 3.7643}
+{"call": 181, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0438909530639648, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.28, "qed": 0.921, "sa": 1.729}
+{"call": 182, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0768084526062012, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.282, "qed": 0.9069, "sa": 1.7625}
+{"call": 183, "smiles": "O=C(NCc1ccc(O)cc1)N1CCC2(CCOCC2)C1", "score": -1.5755417346954346, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.283, "qed": 0.8766, "sa": 2.7949}
+{"call": 184, "smiles": "CC(C)C(=O)NCC(=O)N1CCC[C@@H]1c1ccccc1", "score": -1.5553785562515259, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.285, "qed": 0.914, "sa": 2.3421}
+{"call": 185, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.1960128545761108, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.286, "qed": 0.8385, "sa": 1.7925}
+{"call": 186, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1F)C1CCOCC1", "score": -0.9925790429115295, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.288, "qed": 0.9239, "sa": 3.006}
+{"call": 187, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Br)c1", "score": -1.4879746437072754, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.289, "qed": 0.8434, "sa": 2.2711}
+{"call": 188, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0397313833236694, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.29, "qed": 0.8067, "sa": 2.1789}
+{"call": 189, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0201176404953003, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.292, "qed": 0.7898, "sa": 2.1929}
+{"call": 190, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.1845649480819702, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.293, "qed": 0.9443, "sa": 2.4486}
+{"call": 191, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)n[nH]1", "score": -0.9426431655883789, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.294, "qed": 0.7657, "sa": 2.2986}
+{"call": 192, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7948510050773621, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.296, "qed": 0.8638, "sa": 1.9731}
+{"call": 193, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.085532784461975, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.297, "qed": 0.9157, "sa": 1.8135}
+{"call": 194, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606509685516357, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.299, "qed": 0.9456, "sa": 1.6716}
+{"call": 195, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.2708061933517456, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.3, "qed": 0.9387, "sa": 2.0652}
+{"call": 196, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(C[C@H]2CCCCO2)CC1", "score": -0.8713383078575134, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.301, "qed": 0.8479, "sa": 2.4766}
+{"call": 197, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CCC(c2ccccc2)CC1", "score": -1.409263014793396, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.303, "qed": 0.8852, "sa": 3.2216}
+{"call": 198, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.070374608039856, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.304, "qed": 0.9114, "sa": 2.7139}
+{"call": 199, "smiles": "CCC(N)C(=O)NCc1ccc(-c2ccc(C)cc2)cc1", "score": -1.3138411045074463, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.306, "qed": 0.8854, "sa": 2.1248}
+{"call": 200, "smiles": "C[C@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1", "score": -0.9660437107086182, "best_so_far": -0.4526490569114685, "epoch": 7, "elapsed_sec": 5039.307, "qed": 0.9082, "sa": 3.1863}
+{"call": 201, "smiles": "Cc1nc2cc(C(=O)NCC3CCC(O)CC3)ccc2[nH]1", "score": -1.0162781476974487, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.868, "qed": 0.8091, "sa": 2.2673}
+{"call": 202, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.324952244758606, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.874, "qed": 0.8371, "sa": 2.3846}
+{"call": 203, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3299143314361572, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.876, "qed": 0.7232, "sa": 1.6022}
+{"call": 204, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.274658441543579, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.88, "qed": 0.9147, "sa": 1.7442}
+{"call": 205, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1391422748565674, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.882, "qed": 0.9031, "sa": 2.7663}
+{"call": 206, "smiles": "Cc1ccc(C(O)CC(=O)NCc2ccc(F)cc2)cc1", "score": -1.4783580303192139, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.886, "qed": 0.8881, "sa": 2.2043}
+{"call": 207, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.0823254585266113, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.888, "qed": 0.9327, "sa": 2.4193}
+{"call": 208, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1199679374694824, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.895, "qed": 0.7, "sa": 1.6016}
+{"call": 209, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c(C)c3)CC2)cc1C", "score": -0.7409044504165649, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.897, "qed": 0.9218, "sa": 1.8821}
+{"call": 210, "smiles": "CC(=O)c1ccc(NCc2ccc3c(c2)OCCO3)cc1", "score": -1.404724359512329, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.902, "qed": 0.8748, "sa": 1.8407}
+{"call": 211, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(C)nc2)cc1", "score": -1.4185487031936646, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.905, "qed": 0.8828, "sa": 2.3428}
+{"call": 212, "smiles": "O=C(NCC1CCOCC1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.5886754989624023, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.907, "qed": 0.8159, "sa": 3.6204}
+{"call": 213, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.275094747543335, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.909, "qed": 0.9147, "sa": 1.7442}
+{"call": 214, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5216171741485596, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.916, "qed": 0.9076, "sa": 3.0089}
+{"call": 215, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "score": -0.9926813840866089, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.918, "qed": 0.785, "sa": 1.9533}
+{"call": 216, "smiles": "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6716663837432861, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.923, "qed": 0.7011, "sa": 3.7739}
+{"call": 217, "smiles": "CC(C)[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.432295560836792, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.925, "qed": 0.8898, "sa": 2.1967}
+{"call": 218, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccnn1-c1ccc(Cl)cc1F", "score": -0.6934971213340759, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.929, "qed": 0.8949, "sa": 4.1971}
+{"call": 219, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCSCC2)C1", "score": -1.3874976634979248, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.938, "qed": 0.9094, "sa": 2.9118}
+{"call": 220, "smiles": "Cc1cc(C(=O)N2CCC(OCC(C)C)CC2)ccc1Cl", "score": -1.1240859031677246, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.943, "qed": 0.8432, "sa": 2.0424}
+{"call": 221, "smiles": "CC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(I)cc2)C1", "score": -1.0175853967666626, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.947, "qed": 0.8109, "sa": 2.4775}
+{"call": 222, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cn1", "score": -0.7683925628662109, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.949, "qed": 0.7811, "sa": 2.0932}
+{"call": 223, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4627869129180908, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.955, "qed": 0.9059, "sa": 3.0297}
+{"call": 224, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0953376293182373, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.957, "qed": 0.7202, "sa": 1.5274}
+{"call": 225, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.73179692029953, "best_so_far": -0.4526490569114685, "epoch": 8, "elapsed_sec": 5786.958, "qed": 0.8836, "sa": 3.6469}
+{"call": 226, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5095304250717163, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.585, "qed": 0.8257, "sa": 1.515}
+{"call": 227, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -0.8982278108596802, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.588, "qed": 0.9248, "sa": 2.286}
+{"call": 228, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1315696239471436, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.59, "qed": 0.8669, "sa": 2.2471}
+{"call": 229, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(F)c1", "score": -0.9579106569290161, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.591, "qed": 0.8822, "sa": 2.6076}
+{"call": 230, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)[nH]1", "score": -1.2299814224243164, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.593, "qed": 0.9205, "sa": 2.0292}
+{"call": 231, "smiles": "CC(=O)Nc1ccc(COc2ccccc2)cc1", "score": -1.698462724685669, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.594, "qed": 0.8921, "sa": 1.3526}
+{"call": 232, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.247969150543213, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.595, "qed": 0.9401, "sa": 2.5202}
+{"call": 233, "smiles": "CCCCCCCCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1", "score": -1.5363812446594238, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.597, "qed": 0.5359, "sa": 1.7317}
+{"call": 234, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1814541816711426, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.598, "qed": 0.9115, "sa": 1.7422}
+{"call": 235, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1135492324829102, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.6, "qed": 0.8676, "sa": 1.6439}
+{"call": 236, "smiles": "Cc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.4073320627212524, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.601, "qed": 0.9382, "sa": 1.709}
+{"call": 237, "smiles": "O=C(NCC[NH+]1CC[C@@]2(CCCO2)C1)c1ccc(F)cc1", "score": -1.5498102903366089, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.603, "qed": 0.8434, "sa": 4.5725}
+{"call": 238, "smiles": "O=C(NCc1ccc(Br)cc1)Nc1ccccn1", "score": -1.54085111618042, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.604, "qed": 0.9149, "sa": 1.7282}
+{"call": 239, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.196265459060669, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.605, "qed": 0.8458, "sa": 1.5803}
+{"call": 240, "smiles": "OC1(Cc2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.5017744302749634, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.607, "qed": 0.9244, "sa": 1.9139}
+{"call": 241, "smiles": "Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1C(=O)O", "score": -1.1782233715057373, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.608, "qed": 0.9027, "sa": 1.545}
+{"call": 242, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)c1ccc(F)cc1", "score": -1.2554090023040771, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.609, "qed": 0.8694, "sa": 2.2372}
+{"call": 243, "smiles": "Cc1cc(CNC(=O)c2cnc3nc[nH]c3c2)ccc1O", "score": -0.967124879360199, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.611, "qed": 0.684, "sa": 2.3279}
+{"call": 244, "smiles": "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "score": -1.1630126237869263, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.612, "qed": 0.8028, "sa": 1.6991}
+{"call": 245, "smiles": "c1ccc(C[NH+]2CCC3(CC[NH+](CCC4CC4)CC3)C2)cc1", "score": -1.5611337423324585, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.613, "qed": 0.8008, "sa": 5.4735}
+{"call": 246, "smiles": "Cn1ccc(CC(=O)NCc2ccc(Cl)c(Br)c2)n1", "score": -1.0719937086105347, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.615, "qed": 0.9284, "sa": 2.2583}
+{"call": 247, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7700859904289246, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.616, "qed": 0.6222, "sa": 3.0018}
+{"call": 248, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4663325548171997, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.618, "qed": 0.845, "sa": 1.7951}
+{"call": 249, "smiles": "O=C(CNC(=O)C1CCCCC1)NC1CCCCC1", "score": -1.621637225151062, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.619, "qed": 0.8187, "sa": 1.8313}
+{"call": 250, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.316563367843628, "best_so_far": -0.4526490569114685, "epoch": 9, "elapsed_sec": 6557.62, "qed": 0.9019, "sa": 3.0957}

ddpp_online_cvar_nobuf_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.4526490569114685,
+  "top10_mean": -0.6819828957319259,
+  "total_calls": 250,
+  "wall_sec": 7265.3944346904755,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.5662243366241455,
+  "top10_mean": 0.7348321884870529,
+  "total_calls": 14440,
+  "wall_sec": 7202.111607074738,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_tau20_pri_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.35906779766082764,
+  "top10_mean": 0.15857441090047358,
+  "total_calls": 18806,
+  "wall_sec": 36000.474400281906,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_tau50_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.5156891345977783,
+  "top10_mean": 0.535814517736435,
+  "total_calls": 18699,
+  "wall_sec": 36000.74684166908,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_expA_nocvar_s0/active_loop_log.jsonl

@@ -0,0 +1,50 @@
+{"epoch": 0, "f_star": -0.8289374113082886, "n_oracle_calls": 25, "epoch_fa_scores": [-1.5677684545516968, -1.035186767578125, -0.8289374113082886, -0.9634491801261902, -1.5766940116882324, -1.3685882091522217, -1.5935614109039307, -0.8896090388298035, -1.1057982444763184, -0.9183887243270874, -1.3279253244400024, -1.0897912979125977, -1.3260045051574707, -1.3908315896987915, -1.1406618356704712, -1.022772192955017, -1.2042781114578247, -0.8903910517692566, -1.2519150972366333, -1.4128327369689941, -0.8908631801605225, -1.4124609231948853, -1.1049751043319702, -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", "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"], "t_gen": 1.439, "t_surrogate": 0.0, "t_oracle": 2.626, "t_ddpp": 2.895, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 25, "cumulative_ddpp_steps": 50, "wall_sec": 7.245, "elapsed_sec": 7.244}
+{"epoch": 1, "f_star": -0.7893179655075073, "n_oracle_calls": 50, "epoch_fa_scores": [-0.9775843620300293, -1.3486413955688477, -1.2790982723236084, -0.909787118434906, -1.5362528562545776, -1.4305404424667358, -1.2509150505065918, -1.007509708404541, -1.0119460821151733, -0.7893179655075073, -1.0884348154067993, -0.9851759076118469, -1.5387506484985352, -1.6710290908813477, -0.93987637758255, -0.9631779193878174, -0.9898257851600647, -0.9997429847717285, -1.1520553827285767, -1.030657410621643, -0.9979048371315002, -1.118354082107544, -1.5764845609664917, -1.5396846532821655, -1.1112041473388672], "epoch_fa_smiles": ["Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "Cc1cc(O)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "CCc1ccccc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "CCCOc1ccc(CNc2ccc(I)cc2)cc1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "Cc1cccc(CNC(=O)C[C@H](C)c2ccc(Br)cc2)c1", "Cc1cc(NC(=O)c2cccs2)n(-c2ccc(F)cc2)n1", "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)cc1", "C[NH+]1CCC[C@H](NC(=O)N2CCCC[C@@H]2c2ccc(F)cc2)C1", "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "CC(C)[C@H](O)C(=O)Nc1ccc(Oc2ccccc2)cc1", "C[NH+]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CCC(Nc2ccc(F)cc2)CC1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC(N2CCOCC2)CC1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2[nH]1", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "COCCNc1ccc(C(=O)N2CCCC[C@H]2C)cc1", "Cc1[nH]c(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)c[nH+]1"], "t_gen": 1.317, "t_surrogate": 0.0, "t_oracle": 2.16, "t_ddpp": 4.83, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 15.587, "elapsed_sec": 8.341}
+{"epoch": 2, "f_star": -0.5842355489730835, "n_oracle_calls": 75, "epoch_fa_scores": [-1.3695118427276611, -1.0500084161758423, -1.4280706644058228, -1.4176304340362549, -1.1746313571929932, -1.0676771402359009, -0.9889801740646362, -1.2350646257400513, -1.5312749147415161, -1.1161596775054932, -1.4135041236877441, -0.8601996898651123, -1.400964379310608, -1.1114283800125122, -1.0960781574249268, -1.170439600944519, -1.636188268661499, -0.9739096164703369, -1.044172763824463, -1.4264271259307861, -1.0708214044570923, -1.1533892154693604, -0.5842355489730835, -1.1286166906356812, -0.8348233699798584], "epoch_fa_smiles": ["Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1F", "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "COc1ccc(CNC(=O)c2cnc(C)s2)cc1", "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "Cn1ccc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)n1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(C2CCOC2=O)cc1)c1ccc(F)cc1", "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "Cc1ccc(Nc2ccc(C(=O)N3CC[NH2+]C[C@H]3C)cc2)cc1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCO2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "O=C(Nc1ccc(Br)cc1)OCc1ccccc1", "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2[nH]1", "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "Oc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)C(O)=Nc1ccc(Cl)cc1", "Cc1cc(NC(=O)c2ccc(C(=O)[O-])cc2)ccc1I", "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1nc2ccc(NC(=O)N[C@@H]3CCC[C@@H](C)C3)cc2o1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1"], "t_gen": 1.303, "t_surrogate": 0.0, "t_oracle": 2.088, "t_ddpp": 5.806, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 24.82, "elapsed_sec": 9.233}
+{"epoch": 3, "f_star": -0.41314637660980225, "n_oracle_calls": 100, "epoch_fa_scores": [-1.043262004852295, -0.9024892449378967, -0.41314637660980225, -0.9893940687179565, -0.8805589079856873, -0.9894314408302307, -1.1823241710662842, -1.0932567119598389, -1.3818514347076416, -1.0072307586669922, -0.9401314854621887, -1.227293848991394, -0.9273138046264648, -1.5839588642120361, -1.0707261562347412, -0.9110900163650513, -1.1642992496490479, -1.1348131895065308, -1.3793003559112549, -1.2794125080108643, -1.3203699588775635, -1.0559847354888916, -1.3072766065597534, -1.1918818950653076, -0.5894029140472412], "epoch_fa_smiles": ["C[NH+]1CCC([C@@H]2CCC[NH+](CC(=O)Nc3ccc(F)cc3)C2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2F)CC1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1O", "O=C(N[C@@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1F", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "CC(C)Nc1ccc(NC(=O)c2cccs2)cc1", "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(I)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(O)cc1)N1CC[NH+](C2CCCCCC2)CC1", "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)C(=O)N1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cc1", "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)o1", "Cc1ccc(C(=O)N2CC[NH+](C)C[C@@H]2c2ccc(F)cc2)cc1F"], "t_gen": 1.308, "t_surrogate": 0.0, "t_oracle": 2.397, "t_ddpp": 5.409, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 100, "cumulative_ddpp_steps": 200, "wall_sec": 33.97, "elapsed_sec": 9.149}
+{"epoch": 4, "f_star": -0.41314637660980225, "n_oracle_calls": 125, "epoch_fa_scores": [-1.3663009405136108, -0.7339455485343933, -1.04647696018219, -1.2592447996139526, -0.9172319769859314, -0.9664052724838257, -1.5357029438018799, -1.0281462669372559, -1.0367261171340942, -1.3521112203598022, -1.0141469240188599, -1.1861811876296997, -0.7070751786231995, -1.2658377885818481, -0.7196438312530518, -1.176888108253479, -1.035393238067627, -1.0155264139175415, -1.164634108543396, -1.0536179542541504, -0.917244017124176, -1.0695668458938599, -0.994756281375885, -0.71323162317276, -0.7296714186668396], "epoch_fa_smiles": ["O=C(Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "CC(NC(=O)N1CCC2(CCCC2)C1)c1ccccc1F", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "C[C@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "O=C(NC(O)=NC1CCCCC1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "O=C(C1CCN(c2cccc(F)c2)CC1)N1CCc2cc(O)ccc2C1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "O=S(=O)(Nc1ccc(-c2nn[n-]n2)cc1F)c1ccc(Cl)cc1", "Cc1ccc(S(=O)(=O)NC(C)C(=O)c2ccc(F)cc2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "O=C(c1ccc(I)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCC(C)CC3)cc2)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Fc1ccc(CNC2CCN(c3cccc(Cl)c3)CC2)cc1", "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)C1CCCc2ccccc21", "O=C(N[C@@H]1CCN(c2ccc(F)cc2F)C1)c1cnccc1F"], "t_gen": 1.311, "t_surrogate": 0.0, "t_oracle": 2.311, "t_ddpp": 4.93, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 125, "cumulative_ddpp_steps": 250, "wall_sec": 42.558, "elapsed_sec": 8.588}
+{"epoch": 5, "f_star": -0.41314637660980225, "n_oracle_calls": 150, "epoch_fa_scores": [-1.9401345252990723, -1.098214030265808, -0.6244054436683655, -2.1106584072113037, -1.0011485815048218, -0.8995428085327148, -1.0731288194656372, -1.1460509300231934, -1.10360586643219, -1.1497701406478882, -0.9092051386833191, -1.276450514793396, -1.115070104598999, -1.169123649597168, -0.6419225335121155, -1.3754258155822754, -1.1512597799301147, -0.4210444986820221, -0.8258928656578064, -0.5719655156135559, -1.8088335990905762, -1.0775326490402222, -1.0239535570144653, -0.7998402118682861, -1.5415840148925781], "epoch_fa_smiles": ["c1ccc(N2CCCCC2)cc1", "O=C(c1ccccc1)N1CCO[C@]2(CCCN(c3ccc(Cl)cc3)C2)C1", "O=C(C1CC[NH+](C2Cc3ccccc3C2)CC1)N1CCc2ccccc21", "Nc1ccccc1", "O=C(Nc1cccc(Br)c1)C(O)=NC1CCN(c2ccccc2)CC1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cccc(F)c1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "CC(CN=C(O)C1CCCN(Cc2ccc(F)cc2)C1)c1ccccc1", "COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](C)C2)cc1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "O=C(C1CCC2(CCCCC2)CC1)N1CCN(c2ccc(F)cc2)CC1", "O=S(=O)(Nc1ccc(F)cc1)c1ccc(N2CCOCC2)nc1", "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "O=C(c1ccccc1)N1CCC(N=C(O)C2(c3ccccc3)CC2)C1", "O=C(c1ccc(F)c(F)c1)N1CCC2CC(C3CCCCC3)(C2)C1", "O=C(Cc1ccc[nH]1)N[C@@H]1CCN(c2ccc(F)cc2)C1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)co1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "Fc1ccc(CN2CCNCC2)cc1", "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)[C@H]1CCCC[C@H]1O", "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "Cc1cc(NC(=O)c2cc(F)ccc2N)ccc1N1CCCC1", "CCCCC(=O)N1CCN(C(=O)COc2ccccc2)CC1"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 2.37, "t_ddpp": 4.708, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 150, "cumulative_ddpp_steps": 300, "wall_sec": 50.976, "elapsed_sec": 8.417}
+{"epoch": 6, "f_star": -0.4109992980957031, "n_oracle_calls": 175, "epoch_fa_scores": [-1.083203911781311, -0.4109992980957031, -1.0115491151809692, -0.9575284123420715, -1.4146119356155396, -1.086952567100525, -0.591679036617279, -1.4759693145751953, -0.7027572393417358, -2.126345634460449, -1.162605881690979, -2.098660945892334, -1.0448763370513916, -1.0990574359893799, -1.969044804573059, -1.1204675436019897, -1.5227484703063965, -0.7687085270881653, -0.5324377417564392, -1.2872073650360107, -1.1382325887680054, -1.1158158779144287, -0.5545103549957275, -0.785614550113678, -1.3587768077850342], "epoch_fa_smiles": ["Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "O=C(CC1CCCCC1)N1CCC2(CCN(c3ccc(F)cc3)CC2)C1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(F)c2)CC1", "O=S(=O)(CCN1CC[NH+](Cc2ccccc2)CC1)c1cccc(F)c1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "CC1(C)[C@H](c2ccc(F)c(F)c2)CCN1C(=O)c1ccc(O)cc1", "Cc1ccc([C@@H](O)CC(=O)NCc2ccc(Br)cc2)cc1", "O=C(Nc1ccc(F)c(Cl)c1)c1cnc(C2CCCC2)s1", "Cc1ccccc1", "O=S(=O)(Nc1cccc(F)c1)N1CCC(Oc2ccc(F)cc2)CC1", "Fc1ccccc1", "O=C(NC1CCCCC1)C(O)=Nc1cccc(-c2ccc(F)cc2)c1", "Fc1ccc(CNc2ccc(Cl)cc2-c2ccccc2)cc1", "c1ccc2[nH]cnc2c1", "O=C(NC1CC2CCCC2C1)N1CCN(c2ccccc2)CC1", "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CCCCC(O)=Nc1ccccc1C(=O)Nc1cc(C)nc2ccccc12", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CC(N=C(O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "CCc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1cccc(F)c1", "O=C(CN1CC[NH+](Cc2cccc(I)c2)CC1)N1CCCCC1"], "t_gen": 1.303, "t_surrogate": 0.0, "t_oracle": 1.994, "t_ddpp": 4.714, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 175, "cumulative_ddpp_steps": 350, "wall_sec": 59.02, "elapsed_sec": 8.044}
+{"epoch": 7, "f_star": -0.3023156523704529, "n_oracle_calls": 200, "epoch_fa_scores": [-1.1907660961151123, -0.9462811350822449, -0.7126352787017822, -1.1639492511749268, -1.0081915855407715, -0.8445212841033936, -1.0153979063034058, -0.8223333954811096, -1.0985019207000732, -0.8889890909194946, -0.9068067073822021, -0.6251472234725952, -1.0461972951889038, -1.1109212636947632, -0.3023156523704529, -1.0724436044692993, -0.8302698135375977, -0.9178478121757507, -1.0102325677871704, -0.39895427227020264, -0.3776433765888214, -1.5678192377090454, -1.0096418857574463, -1.0172595977783203, -1.059975504875183], "epoch_fa_smiles": ["O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(F)cc1", "Cc1ccc(C)c(N=C(O)CN=C(O)C(c2ccccc2)c2ccc(F)cc2)c1", "Fc1ccc(CN2CCN(Cc3cccc(Br)c3)CC2)cc1", "O=C(c1ccn(-c2cccc(F)c2)n1)N1CCOCC2(CC[NH2+]CC2)C1", "O=C(CC(=O)N1CCN(c2cccc(F)c2)CC1)c1ccc(F)cc1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "Cc1ccc(NC(=O)N2CCN(c3ccccc3N)CC2)cc1", "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "CCc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "CC1CN(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)CC(C)O1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(F)s2)CC1", "CS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1", "Fc1ccc(-c2nc3n(n2)CC[NH+](Cc2ccc(F)c(F)c2)C3)cc1", "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1F", "O=C(CCc1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1", "CC(C)[NH+]1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "O=C(Cc1nc2ccc(F)cc2s1)N1CCN(c2ccc(F)cc2)CC1", "O=C1c2ccccc2-c2ccccc21", "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@@H]1CC[C@H](F)C1)[C@@H]1CC[C@@H](c2ccc(F)cc2)C1", "CC[NH+]1CCC(C(=O)N2CCN(c3cccc(F)c3)CC2)CC1"], "t_gen": 1.307, "t_surrogate": 0.0, "t_oracle": 2.183, "t_ddpp": 4.724, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 67.271, "elapsed_sec": 8.25}
+{"epoch": 8, "f_star": -0.3023156523704529, "n_oracle_calls": 225, "epoch_fa_scores": [-0.3671472668647766, -0.44779983162879944, -1.1249059438705444, -1.045028805732727, -1.385912299156189, -1.1849539279937744, -0.6283729076385498, -0.881742000579834, -1.1281713247299194, -1.1793187856674194, -1.0616294145584106, -1.4928312301635742, -1.2823017835617065, -0.8360640406608582, -1.3657591342926025, -0.7352424263954163, -0.9131049513816833, -0.7368132472038269, -0.6013365983963013, -0.4539058208465576, -1.6869730949401855, -0.8829780220985413, -0.7312991619110107, -0.9039145708084106, -2.216958999633789], "epoch_fa_smiles": ["O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "COc1ccc(N=C(O)[C@@H](N)C(c2ccc(F)c(F)c2)S(=O)(=O)C2CCCCC2)cc1", "Cc1ccc(NS(=O)(=O)CC(=O)c2ccc(F)cc2)cc1F", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1cccc(F)c1F", "CC(C)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1C1CCOCC1", "O=C(c1cccc(F)c1)N1CC[C@@H](C(O)=NN=C(O)c2ccc(Br)cc2)C1", "O=C(CC(=O)N1CCC(=O)c2ccccc21)Nc1ccc(F)cc1", "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCOC3(CCOCC3)C2)CC1", "CC(O)=Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "C[C@@H]1CN(C(=O)N[C@@H]2CCOC3(C2)CC(C)(C)C3)C[C@H](C)O1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCC2(CCC2c2ccc(F)cc2)C1", "C[C@@]1(c2ccc(F)cc2)CCN(C(=O)Nc2ccn[nH]2)C1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "Cc1cc(CC(=O)N2CCC(c3ccccc3)CC2)c2ccccc2n1", "O=C(c1cccc(F)c1F)N1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1", "CC(C)CC(=O)NC[C@@H](C)C(=O)N1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1", "Nc1cccc(C(=O)N2CCNCC2)c1", "O=C(c1ccc(F)cc1)N1CC[C@@]2(CCCCN(c3cnccn3)C2)C1", "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "Fc1ccc(OCc2noc(-c3ccc(S)cc3)n2)c(F)c1", "c1ccccc1"], "t_gen": 1.306, "t_surrogate": 0.0, "t_oracle": 2.498, "t_ddpp": 4.265, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 75.377, "elapsed_sec": 8.105}
+{"epoch": 9, "f_star": -0.23680314421653748, "n_oracle_calls": 250, "epoch_fa_scores": [-0.23680314421653748, -0.9346432685852051, -1.1897145509719849, -2.216958999633789, -0.9599862098693848, -1.3527754545211792, -1.2182012796401978, -1.2634079456329346, -0.8230075836181641, -2.098660945892334, -0.4258538782596588, -1.0923817157745361, -1.2695808410644531, -2.1263461112976074, -0.7656779885292053, -0.4901808500289917, -1.0500707626342773, -0.9866651892662048, -0.3968623876571655, -1.7405385971069336, -1.0760002136230469, -0.7604972124099731, -1.0741422176361084, -1.3878840208053589, -0.9615039229393005], "epoch_fa_smiles": ["Cc1ccc(N2CCN(C(=O)CN=C(O)c3ccc(F)cc3Br)CC2)cc1C", "O=C1NCC(=O)N(Cc2ccc(F)cc2)[C@H]1c1ccc(F)cc1", "Cc1ccc(CC(=O)N2CCC(O)(c3ccc(F)cc3)CC2)cc1", "c1ccccc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(CCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "O=S(=O)(c1ccc(F)cc1)c1ccc2ccccc2c1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)C1CCOc2ccccc21", "Fc1ccccc1", "Cc1cnc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "[NH3+][C@H]1C[C@@H](C(=O)Nc2ccccc2-c2ccc(F)cc2)C1", "c1ccc(-c2noc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "Cc1ccccc1", "O=C(C1CCC2(CCSCC2)CC1)N1CCC(c2ccc(F)cc2)CC1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H]1C[NH+]2CC1CCC1", "O=C([C@H]1C[C@@H](O)c2ccccc21)N1CC[NH+](CCc2ccccc2)CC1", "O=C(c1ccc2ccc(Cl)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "O=CN1CCN(c2ccc(F)cc2)CC1", "OC(=NCc1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2)CC1", "CC(C)CC(=O)N1CC[NH+]([C@@H]2CCN(c3ccc(F)cc3)C2=O)CC1", "O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1", "CC(C)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1", "O=C(CCCCc1ccc(F)cc1)N1CCN(c2cccc(F)c2)CC1"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 2.436, "t_ddpp": 4.623, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 250, "cumulative_ddpp_steps": 500, "wall_sec": 83.775, "elapsed_sec": 8.398}
+{"epoch": 10, "f_star": -0.21317100524902344, "n_oracle_calls": 275, "epoch_fa_scores": [-1.5108264684677124, -1.7383508682250977, -1.0390957593917847, -1.7915080785751343, -1.1053982973098755, -1.704647183418274, -0.34418678283691406, -1.3033931255340576, -0.8127813935279846, -0.3755994141101837, -1.9723886251449585, -1.4110580682754517, -2.068239688873291, -1.2515511512756348, -1.3154820203781128, -1.8644111156463623, -0.8616201281547546, -1.0606926679611206, -1.0645970106124878, -0.21317100524902344, -0.3479074537754059, -2.098660945892334, -0.7618554830551147, -0.7913228869438171, -1.9684922695159912], "epoch_fa_smiles": ["NC(=O)CCN1CCN(c2ccc(F)cc2)CC1", "CS(=O)(=O)c1ccccc1C(=O)C=O", "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)nn1", "Fc1ccccc1Oc1ccccc1", "Cc1cc(NC(=O)c2ccn([C@H]3CCOC3)n2)ccc1F", "Cc1ccc(C(=O)N2CCNCC2)cc1", "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2n1", "Cc1ccc(C(O)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "CCC(N=C(O)C1CCCN(C(=O)c2ccccc2)C1)c1ccccc1Br", "Cc1ccc(C(=O)N2CCc3cnc(-c4ccc(F)cc4)nc3C2)nc1", "OCc1ccc(F)cc1", "O=C(NCc1ccc(Cl)cn1)N1CCOC2(CCCC2)C1", "CC(C)C(=O)C=O", "CC1(C)[C@H](NC(=O)Cc2ccc(F)cc2)CCOC12CCCCC2", "c1ccc(Oc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "NC(=O)Cc1cccc(F)c1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)s1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)o1", "c1ccc(N2CC[C@@]3(C2)C[NH+](Cc2ccc4ccccc4n2)CCO3)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "CN1CCN(NN=C2c3ccccc3-c3ccccc32)[C@@H](Cc2ccc(F)cc2)C1", "Fc1ccccc1", "CC1=Cc2ccccc2C(C(=O)Nc2cccc(F)c2)C(=O)CC1", "O=C(NNN=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1)c1ccccc1", "Fc1ccccc1F"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 2.222, "t_ddpp": 4.596, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 275, "cumulative_ddpp_steps": 550, "wall_sec": 91.93, "elapsed_sec": 8.155}
+{"epoch": 11, "f_star": -0.21317100524902344, "n_oracle_calls": 300, "epoch_fa_scores": [-1.12225341796875, -0.7311036586761475, -0.49984461069107056, -1.1359914541244507, -0.25925955176353455, -0.9717438817024231, -2.097360372543335, -1.4315717220306396, -0.34551477432250977, -1.042421579360962, -1.0786799192428589, -1.0744905471801758, -0.9331585168838501, -1.0846576690673828, -0.6657686829566956, -1.2286508083343506, -1.2993277311325073, -1.290328025817871, -0.4842498302459717, -0.5762761831283569, -1.0741791725158691, -0.5392334461212158, -1.286912441253662, -0.8769997954368591, -0.2950264811515808], "epoch_fa_smiles": ["COC1CCN(C2CCN(C(=O)c3cccc(C)c3)CC2)CC1", "OC(CN1CCN(c2ccc(F)cc2F)CC1)=NCc1ccc(F)cc1", "Cc1nc(C)nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1", "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2F)CC1", "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "O=S(=O)(CC(O)=NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1", "OC1CCNCC1", "CCC[S+]([O-])c1cccc(NC(=O)N2CCOC3(CCOCC3)C2)c1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "Cc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1Cl", "O=C(Cc1ccccc1)N1CCN(C2CCN(C(=S)NO)CC2)CC1", "O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2cncnc2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cn1", "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(-n2cc(NC(=O)c3cc(C)no3)cn2)cc1", "Cc1ccc(S(=O)(=O)[NH+]2CCN(C(=O)CC3CC3)CC2)cc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "Cc1cc(C(=O)N2CCN(C(O)=NC3CCCC34CCCC4)CC2)ccc1F", "O=C(c1ccc(F)cc1)N1CCC2(CC1)CN(C1CCCCC1)CCO2", "NC1CN(C(=O)c2ccc(F)c(F)c2)CCC1c1ccc(F)cc1", "Cc1ccc2oc(C(=O)NCc3ccc(O)cc3)cc2c1", "C[NH+]1CCC2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)CC1", "O=C1CSc2ccccc2N1N=Cc1ccc(-c2ccc(F)cc2)c(-c2ccccc2)c1"], "t_gen": 1.307, "t_surrogate": 0.0, "t_oracle": 2.476, "t_ddpp": 5.002, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 300, "cumulative_ddpp_steps": 600, "wall_sec": 100.752, "elapsed_sec": 8.822}
+{"epoch": 12, "f_star": 0.003983262926340103, "n_oracle_calls": 325, "epoch_fa_scores": [-0.9372758865356445, -0.3459400236606598, -1.0406514406204224, -2.098661184310913, -1.570951223373413, -0.3867170214653015, -0.9062307476997375, -0.8790700435638428, -1.1603690385818481, -1.8159765005111694, 0.003983262926340103, -0.48390358686447144, -1.3847558498382568, -0.6298348307609558, -0.40569356083869934, -2.043943405151367, -1.1719425916671753, -0.5773411393165588, -1.1593291759490967, -0.3454572260379791, -2.0972397327423096, -0.9278828501701355, -1.644404411315918, -1.1630486249923706, -2.098660945892334], "epoch_fa_smiles": ["C[NH+](C)C1CCN(C(=O)C2CCN(c3ccccn3)CC2)CC1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cncc(-c2ccc(C(=O)N3CCOC4(CCOCC4)C3)cc2)n1", "Fc1ccccc1", "CC(C)(C)C(=O)N1CCN(c2ccccc2)CC1", "O=C(Cc1nc2ccccc2c2ccccc12)Nc1ccc(F)cc1F", "Nc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccccc1)N1CCN(c2cc(F)c(O)c(F)c2)CC1", "Fc1ccc(C[NH+]2CCO[C@@]3(CCN(c4ccc(F)cc4)C3)C2)cc1", "NCc1ccc(F)c(F)c1", "CN1CCCN(C(=O)Cc2ccc(F)c(Cl)c2)c2ccc(F)cc2C1=O", "O=S(=O)(c1ccc(F)c(Cl)c1)N1CC[C@@H]2[C@@H](CCN2c2ccccc2)C1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "C[NH+]1CCN(CCNC(=O)c2cc(F)c(F)cc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@@H](C)C2)nn1", "Clc1ccccc1", "O=C1CC[C@]2(CC[NH+](Cc3ccc(-c4ccc(F)cc4)cc3)C2)N1", "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@H](C)C2)cc1", "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCOC3(CCOCC3)C2)CC1", "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "OC1CCNCC1", "CC(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1", "Cc1cc(C(=O)NC(C)(C)C)ccc1N", "O=C(Nc1ccc(Cl)cc1)N1CCC[NH+](C2CCCCC2)CC1", "Fc1ccccc1"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 3.149, "t_ddpp": 5.133, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 325, "cumulative_ddpp_steps": 650, "wall_sec": 110.372, "elapsed_sec": 9.62}
+{"epoch": 13, "f_star": 0.003983262926340103, "n_oracle_calls": 350, "epoch_fa_scores": [-1.7969435453414917, -1.0281766653060913, -2.098660945892334, -1.345028042793274, -0.787046492099762, -2.098660707473755, -1.2717658281326294, -1.751034140586853, -2.1814732551574707, -1.0352232456207275, -2.021608591079712, -0.6881675124168396, -1.944952130317688, -1.1709458827972412, -0.6408073902130127, -1.1837369203567505, -1.3874797821044922, -1.0116592645645142, -1.926375389099121, -1.0894744396209717, -0.9948397278785706, -1.4333006143569946, -1.550002098083496, -1.0193735361099243, -0.42479872703552246], "epoch_fa_smiles": ["OC1=C(c2ccccc2)CNCC1", "O=C(c1ccc(Cl)cc1)N1CCC([NH+]2CCOC3(CCOCC3)C2)CC1", "Fc1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(CC[NH+]2CCOCC2)CC1", "CC(N=C(O)CN1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "Fc1ccccc1", "O=C(c1cccc(Cl)c1)N1CC[NH+](CC[NH+]2CCCCC2)CC1", "Cn1cnc(C[NH+]2CCNCC2)n1", "C1COCCN1", "O=C([C@H]1CCOC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(N)cc1", "O=S(=O)(c1ccc(-c2ccccc2)cc1)c1ccnc(-c2ccc(F)cc2)n1", "CS(=O)(=O)c1ccccc1", "[NH3+][C@H]1CC1(CC(=O)N1CCOC2(CCCC2)C1)c1ccc(F)cc1", "CN1CCN(C(=O)c2ccc(Cl)cc2)C(NS(=O)(=O)c2cccc(F)c2)C1", "C[C@@H](C(=O)NC1CCN(c2ccccc2)CC1)[NH+]1CCSCC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)nc1", "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1", "c1ccc2ncccc2c1", "O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "O=C(Cc1ccccc1)N1CCOC[C@@]2(CCN(c3ccccc3)C2)C1", "Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1", "C[C@@H]1C[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@H](C)O1", "Cc1ccc(C(=O)N2CCN(c3nc(O)c4ccccc4n3)CC2)nc1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 3.132, "t_ddpp": 5.52, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 350, "cumulative_ddpp_steps": 700, "wall_sec": 120.359, "elapsed_sec": 9.986}
+{"epoch": 14, "f_star": 0.003983262926340103, "n_oracle_calls": 375, "epoch_fa_scores": [-2.098660945892334, -2.043943405151367, -1.098244071006775, -0.9820283055305481, -0.4093797206878662, -1.2894636392593384, -1.580458641052246, -0.7301378846168518, -0.2696390450000763, -0.5108485221862793, -1.2157751321792603, -0.8194260597229004, -0.8406025171279907, -2.216958999633789, -0.5759353637695312, -2.003793716430664, -2.054832696914673, -0.9857650995254517, -0.47300106287002563, -0.6372117400169373, -0.2170008420944214, -1.6096564531326294, -0.889794647693634, -0.30837446451187134, -1.0239849090576172], "epoch_fa_smiles": ["Fc1ccccc1", "Clc1ccccc1", "O=C(c1ccc(O)cc1F)N1CC[NH+](C[C@@H]2CCCOC2)CC1", "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(S(=O)(=O)N=C(O)c2ccccc2)cc1", "O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(C)n1", "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "OC(=NCc1cccc(O)c1)[C@H]1CC[NH+](Cc2ccc(F)cc2)C1", "Cn1cc(C2CCN(C(=O)C3CCN(c4ccccc4)CC3)CC2)cn1", "O=C(C[C@H]1COc2ccccc21)NC1CCN(c2ccc(Cl)cc2)CC1", "c1ccccc1", "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C=O)cc1", "CC(C)(C)OC(N)=O", "O=S(=O)(N=C(O)c1ccc(F)cc1)c1ccc(F)c(F)c1", "CC(=NC(C)C(O)=NCCC(O)=Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1", "CC1(C)C[C@H](N=C(O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(C)n1", "OC(=Nc1ccccc1)c1cc2ccccc2o1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Br)cc3)CC2)CC1", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(C)c3)CC2)nc(C)n1", "O=C([C@@H]1CCOC2(CCCCC2)C1)N1CCC(c2ccc(F)cc2)CC1"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 3.162, "t_ddpp": 4.539, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 375, "cumulative_ddpp_steps": 750, "wall_sec": 129.398, "elapsed_sec": 9.039}
+{"epoch": 15, "f_star": 0.003983262926340103, "n_oracle_calls": 399, "epoch_fa_scores": [-1.7282885313034058, -1.7879642248153687, -1.033003330230713, -0.9451932907104492, -0.9247346520423889, -1.1031595468521118, -1.8278354406356812, -0.895115077495575, -0.5746056437492371, -1.4821761846542358, -1.87218177318573, -0.7046881914138794, -0.4308169186115265, -0.9119046330451965, -1.7705551385879517, -1.0515564680099487, -1.4602192640304565, -0.7309576272964478, -1.048633098602295, -2.216959238052368, -0.4155580401420593, -1.2556606531143188, -2.216958999633789, -1.8567465543746948], "epoch_fa_smiles": ["O=[SH](=O)n1nnc2ccccc21", "O=C(c1ccccc1)N1CCNCC1", "O=C(c1ccc(F)cc1)N1CCC(Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)c(F)c1)N1CC[C@@H]([NH+]2CCCC2)C1", "C[C@@H]1CCCC([NH+]2CCC[C@]3(CCCN(C(=O)c4cnccn4)C3)C2)C1", "C[C@@H]1C[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@H](C)O1", "NS(=O)(=O)c1ccc(F)cc1", "O=C1[C@@H](N=C(O)COc2ccc(F)cc2)CCN1c1ccc(F)cc1", "C[C@H]1CN(C(=O)C[C@@H]([NH3+])c2ccc(F)cc2)CC[C@H]1c1cccc(F)c1", "O=C(O)CN1CCN(Cc2ccccc2)[C@@H](c2ccccc2)C1", "c1ccc(C[NH+]2CCNCC2)cc1", "O=C(c1ccccc1)N1CCCC1C(O)=NC1CCS(=O)(=O)c2ccccc21", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc(F)nc1)N1CCC(CC#Cc2ccc(F)cc2)CC1", "O=S(=O)(c1ccccc1)N1CCOCC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "C=C(c1ccc(F)cc1)c1ccc(Cl)cc1", "OC(Cc1nc(-c2ccc(F)cc2)no1)=NCc1noc2ccccc12", "O=C(c1ccc(F)cc1)N1CCC(N2CCOC3(CCCCC3)C2)CC1", "c1ccccc1", "O=C(c1cnc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "CC(C)(C(=O)N[C@@H]1CCOCC2(CCCC2)C1)c1ccc(F)cc1", "c1ccccc1", "O=C1CCNC=C(c2ccccc2)O1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 2.622, "t_ddpp": 5.522, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 400, "cumulative_ddpp_steps": 800, "wall_sec": 138.875, "elapsed_sec": 9.477}
+{"epoch": 16, "f_star": 0.003983262926340103, "n_oracle_calls": 424, "epoch_fa_scores": [-1.585980772972107, -1.6823590993881226, -1.99166738986969, -1.770785927772522, -0.7386038303375244, -0.2290494441986084, -0.8593575954437256, -1.9554451704025269, -1.5304880142211914, -0.7352308630943298, -0.8446716666221619, -1.0779061317443848, -0.4365405738353729, -1.4925341606140137, -1.0918058156967163, -1.3561224937438965, -2.2169594764709473, -2.098661184310913, -0.9803789854049683, -1.5009187459945679, -0.7634475827217102, -0.8014441728591919, -0.9665723443031311, -0.3600010573863983, -0.35948655009269714], "epoch_fa_smiles": ["CC(C)(C)C(=O)N=C(O)CCCc1ccc(F)cc1", "O=C1CC[C@@]2(CCCN(c3ccccc3)C2)CN1", "Cn1cc(CC=O)cn1", "OC(=Nc1ccccc1)N1CCCCC1", "Cc1cc(O)nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1", "OC(=Nc1cccc(Cl)c1)c1ccc(F)cc1C(O)=Nc1ccc(F)c(F)c1", "Cc1ccc(N=C(O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1", "Brc1ccccc1", "O=C(O)c1ccc(N=Nc2ccc(F)cc2)cc1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1cccc(F)c1)N1CCN([S+]([O-])Nc2ccc(F)cc2)CC1", "O=C(Cc1ccc(F)c(F)c1)N[C@@H]1CCO[C@H](C2CCOCC2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C(O)=NC2CCC3(CC3)C2)CC1", "CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C(=O)c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1", "CC1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "c1ccccc1", "Fc1ccccc1", "O=C(C1CC(O)C1)N1CC[C@@]2(CCCN(c3ccc(F)cc3)C2)C1", "CCCC(NC(=O)C(=O)N1CCOCC1)c1ccc(F)cc1", "O=S(=O)(N1CCN(c2ccc(F)cc2)CC1)N1C[C@@H](c2ccc(F)cc2)CO1", "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "CC(C)C(=O)N1CCOC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1"], "t_gen": 1.304, "t_surrogate": 0.0, "t_oracle": 2.726, "t_ddpp": 4.594, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 425, "cumulative_ddpp_steps": 850, "wall_sec": 147.533, "elapsed_sec": 8.657}
+{"epoch": 17, "f_star": 0.003983262926340103, "n_oracle_calls": 449, "epoch_fa_scores": [-0.3747052848339081, -1.8578280210494995, -1.9554451704025269, -0.3611263930797577, -0.5747610926628113, -2.098660945892334, -0.49564045667648315, -1.0757694244384766, -0.85905921459198, -1.0816631317138672, -0.608066201210022, -0.5888947248458862, -0.8023722171783447, -2.216959238052368, -0.3620946705341339, -1.7396363019943237, -0.6732689142227173, -0.7854810357093811, -0.635934054851532, -2.126345634460449, -1.0416442155838013, -0.8042094707489014, -0.9920273423194885, -0.9209469556808472, -1.1831612586975098], "epoch_fa_smiles": ["Cc1ccc(S(=O)(=O)NN=C(O)[C@@H]2N=C(c3ccc(F)cc3)C[C@@H](c3ccccc3)S2)cc1", "Clc1ccccc1Cl", "Brc1ccccc1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "OC(Cc1ccc(Cl)cc1)=NC[C@H](C(O)=Nc1ccccc1)C(O)=Nc1cccc(Cl)c1", "Fc1ccccc1", "[NH3+][C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1c1ccc(F)c(F)c1", "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C=NC(=S)N=C(O)c2ccccc2)CC1", "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccnc(Cl)c2)CC1", "O=C(C(CO)N=C(O)c1ccc(Cl)nc1)N1CCN(c2ccc(F)cc2)CC1", "Nc1cc(N2CCN(C(=O)Cc3ccc(Cl)cn3)CC2)ccc1F", "O=C1c2ccccc2C(=O)N1C1CC[NH+](Cc2ccc(Cl)cc2)CC1", "c1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(c2cc(F)cc(F)c2F)CC1", "Fc1ccc(CC[NH+]2CCNCC2)cc1", "O=C(CCCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2F)CC1", "OC(CN1CCN(Cc2ccc(F)cc2F)CC1)=Nc1ccc(Cl)cc1", "CCCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1", "Cc1ccccc1", "c1ccc(N2CC[NH+](Cc3ccc(-n4cnnn4)cc3)CC2)nc1", "O=C(CN1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)N2CCOC3(CCN(c4ccccc4)CC3)C2)nn1", "O=C1C[C@@H](C(=O)NC2CCN(c3ccccc3)CC2)c2ccccc21", "[NH+]#CCN1CCN(C(=O)c2cccc(N=C(O)c3ccccc3)c2)CC1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 2.074, "t_ddpp": 4.766, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 450, "cumulative_ddpp_steps": 900, "wall_sec": 155.708, "elapsed_sec": 8.174}
+{"epoch": 18, "f_star": 0.003983262926340103, "n_oracle_calls": 474, "epoch_fa_scores": [-0.1827825903892517, -0.8038710355758667, -1.085798978805542, -0.2755628526210785, -1.3772821426391602, -0.9160776734352112, -1.0459604263305664, -1.875485897064209, -0.8777024745941162, -2.098660707473755, -0.8749851584434509, -0.2379012107849121, -2.216958999633789, -0.45152053236961365, -1.500158667564392, -0.7150564789772034, -2.152359962463379, -1.7403532266616821, -0.602347195148468, -1.9684957265853882, -2.098660945892334, -2.098660945892334, -1.8133405447006226, -0.8543065190315247, -1.2496274709701538], "epoch_fa_smiles": ["Cc1noc(C2CCN(C(O)=Nc3nc(-c4ccc(F)cc4)c(C)s3)C2)n1", "C[NH+]1CCN(C(=O)Cc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1", "O=C1CCCC2(CC[NH+](Cc3noc(-c4ccc(F)cc4)n3)C2)C1", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc(C)n1", "C[NH+]1CCC[C@@H](NC(=O)CC2CCN(c3ccccc3)CC2)C1", "O=C(C[NH+]1CCc2ccccc2C1)N1CCN(c2cccc(F)c2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(O)=NCCCc2ccccc2)CC1", "O=[SH](=O)c1ccc(F)cc1", "COc1ccc(N2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)cc1", "Fc1ccccc1", "O=C(N=c1ccc(N2CCCCC2)n[nH]1)N1CCN(c2ccccc2)CC1", "O=C1c2ccccc2CC[C@H]1C(=O)N1CCN(c2ccc(F)cc2F)CC1", "c1ccccc1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=S(=O)(c1ccccc1)c1ccc(F)c(F)c1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCc2ccccc21", "CC(C)(C)C=O", "C=Cc1ccc(-c2ccc(F)cc2)cc1", "O=C(c1ccc(F)c(F)c1)N1CCC(F)(c2ccc(F)cc2)CC1", "Fc1ccccc1F", "Fc1ccccc1", "Fc1ccccc1", "Fc1ccc(N2CCNCC2)cc1", "C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2O1", "CC(C)(C(=O)NC[C@H]1CCC[NH2+]CC1)c1ccc(Br)cc1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 1.959, "t_ddpp": 4.512, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 163.51, "elapsed_sec": 7.802}
+{"epoch": 19, "f_star": 0.003983262926340103, "n_oracle_calls": 498, "epoch_fa_scores": [-0.883809506893158, -0.6301976442337036, -2.098660469055176, -0.9379652142524719, -0.8186205625534058, -0.44288337230682373, -2.098660945892334, -0.4613317847251892, -0.7219744324684143, -2.098660945892334, -2.140800952911377, -1.1809672117233276, -0.6730760931968689, -1.2666643857955933, -0.5258285999298096, -0.9372107982635498, -1.5694267749786377, -1.0583068132400513, -0.8855957388877869, -0.556834876537323, -0.7121894955635071, -2.216958999633789, -0.771841287612915, -1.0390487909317017], "epoch_fa_smiles": ["Oc1nnc(SCc2ccc(F)cc2)nc1-c1ccccc1", "O=C(CCN=C(O)N1CCOc2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "Fc1ccccc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCC(C(O)=NN=C(O)c2cccc(F)c2)C1", "Fc1ccccc1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "CC1(C)CN(C(=O)c2ccccc2)CC[C@H]1c1ccc(F)c(F)c1", "Fc1ccccc1", "Fc1ccccc1", "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "NS(=O)(=O)c1ccc([C@H](c2ccc(F)cc2)[S+]([O-])c2ccc(F)cc2)cc1", "Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)o1", "Cc1cc(C)nc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](C)C2)c1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "O=C(C[NH+]1CCOC2(CCC2)C1)NCc1cccc(F)c1", "O=C(Cc1ccc(Cl)cc1)N1CCN(C(O)=Nc2ccccc2)CC1", "Cc1cc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)ccc1F", "CC(C)(C)c1nc(C2CCCCN(S(=O)(=O)c3ccc(F)cc3)C2)cs1", "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCC(C3CCCC3)CC2)CC1", "c1ccccc1", "O=C(c1ccc(F)cc1)N1CC[C@@H]1C(O)=NS(=O)(=O)c1ccc(F)cc1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)o1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 1.964, "t_ddpp": 4.397, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 1000, "wall_sec": 171.203, "elapsed_sec": 7.692}
+{"epoch": 20, "f_star": 0.003983262926340103, "n_oracle_calls": 521, "epoch_fa_scores": [-0.5585843324661255, -5.0, -0.8238962292671204, -1.445172667503357, -0.5876956582069397, -0.7362520694732666, -0.8931394815444946, -0.6630443334579468, -0.8819416761398315, -2.140800714492798, -1.268965244293213, -0.38805636763572693, -1.5678203105926514, -0.7918599247932434, -0.8592075705528259, -1.7702685594558716, -0.7674323916435242, -0.6633653044700623, -1.1217408180236816, -0.6232556104660034, -0.9672834277153015, -0.8040913343429565, -2.098661422729492], "epoch_fa_smiles": ["O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(O)=N[C@@H]2CCc3cccc(c3)C2)CC1", "Cn1cc(C(=O)N2CCC(N3CCOCC3)C(=O)C2)c2ccccc21", "Fc1ccc(C2=C(c3ccccc3)CCCON2)cc1", "NC(=O)C(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1", "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCC[C@@]2(CCC[NH2+]C2)C1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "Cc1ccc(C(=O)N2CCC[C@@H](C(O)=NC3CC(c4ccccc4)C3)C2)cc1", "Fc1ccccc1", "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCOC3(CCOCC3)C2)CC1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C1c2ccccc2-c2ccccc21", "CCCC(N=C(O)NN=C(O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "Cc1nc(NC(=O)c2ccc(F)cn2)ccc1-c1ccccc1", "NP(=O)(c1ccccc1)N1CCOCC1", "O=C([C@H]1CCCN(C2CCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "O=S(=O)(Nc1ccc(-c2ccccc2)nc1F)c1cc(F)ccc1F", "Fc1ccc(N2CCCCCN2c2cccc(F)c2)cc1", "CC1(C)C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC[NH2+]1", "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1", "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "Fc1ccccc1"], "t_gen": 1.31, "t_surrogate": 0.0, "t_oracle": 15.065, "t_ddpp": 4.793, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 525, "cumulative_ddpp_steps": 1050, "wall_sec": 192.404, "elapsed_sec": 21.2}
+{"epoch": 21, "f_star": 0.003983262926340103, "n_oracle_calls": 546, "epoch_fa_scores": [-0.9795991778373718, -0.4100896120071411, -0.97381991147995, -0.8879345655441284, -1.3002041578292847, -0.562728762626648, -0.41531452536582947, -1.6556365489959717, -1.0456377267837524, -0.6623647212982178, -0.7458053231239319, -0.4862823784351349, -0.7398502230644226, -2.098660707473755, -0.6810540556907654, -1.1045509576797485, -0.2782198190689087, -0.6068479418754578, -0.995839536190033, -2.091212749481201, -2.0833895206451416, -2.140800714492798, -1.1146736145019531, -0.9171949028968811, -2.098660945892334], "epoch_fa_smiles": ["CC(C)NC(=O)C[NH+]1CCN(c2ccc(F)c(F)c2)CC1", "C[NH+]1CCN(c2ncc3c(n2)CCN(C(=O)c2ccc(F)cc2)C3)CC1", "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2cccc(F)c2)CC1", "O=C(CCC(O)=NN=C(O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "O=S(=O)(NN=C(O)c1ccccc1)c1nc2ccccc2s1", "C[C@@H](c1ccc(F)c(F)c1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "O=C(c1cccc(Cl)c1)N1CCN(c2nc3ccc(=O)[nH]c3s2)CC1", "NC(Cc1ccccc1)C(=O)N1CCNCC1", "C[NH+]1CC[C@H]([NH+]2CC[C@@]3(CCN(C(=O)c4ccc(F)cc4)C3)C2)C1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "C[NH+]1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@H](c2ccccc2)C1", "C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(F)c(F)c2)C(=O)C1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ncc(Br)cn2)CC1", "Fc1ccccc1", "O=C1C(O)=C(c2ccc(-c3ccccc3)cc2)C(=O)N1c1ccc(F)cc1", "Fc1ccc(-c2nc(CCOc3ccc(Cl)cc3)no2)cc1", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(Nc1ccccc1Br)c1csc(N=C(O)c2ccc(F)cc2)n1", "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC(C)(C)O1", "C[NH+]1CCNCC1", "C=Cc1ccccc1", "Fc1ccccc1", "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@H]2c2ccc(F)cc2)C1", "C[C@@H](C(=O)c1ccccc1)C(=O)N1CCN(c2cccc(F)c2)CC1", "Fc1ccccc1"], "t_gen": 1.303, "t_surrogate": 0.0, "t_oracle": 2.083, "t_ddpp": 4.541, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 550, "cumulative_ddpp_steps": 1100, "wall_sec": 200.365, "elapsed_sec": 7.961}
+{"epoch": 22, "f_star": 0.003983262926340103, "n_oracle_calls": 570, "epoch_fa_scores": [-0.7291396856307983, -1.1245430707931519, -2.0848302841186523, -1.8313510417938232, -0.9755784273147583, -1.9543818235397339, -1.6485726833343506, -1.1273777484893799, -1.9543818235397339, -1.7484411001205444, -2.04394268989563, -2.043943166732788, -2.098660945892334, -0.9150758385658264, -0.06188097968697548, -1.4332188367843628, -1.2456854581832886, -0.7220339775085449, -0.8578376770019531, -0.3224777281284332, -0.75123131275177, -2.011284112930298, -1.97768235206604, -0.7289149165153503], "epoch_fa_smiles": ["CN1CCC(C(O)=NNS(=O)(=O)c2cccc(N=C(O)c3ccc(Cl)cc3)c2)C1", "OC(=NC[C@H](O)c1ccc(F)c(F)c1)N1CCCCC1", "COc1ccccc1", "O=[SH](=O)c1cccc(Cl)c1", "Cc1ccc(C(=O)N2CCO[C@@]3(CCC[C@H](c4ccccc4)C3)C2)nn1", "c1ccc2ccccc2c1", "O=S(=O)(c1ccc(F)cc1)N1CC[NH2+]CC1", "O=C(c1cc2ccccc2o1)N1CCc2ccccc2C1", "c1ccc2ccccc2c1", "O=[SH](=O)c1ccc2ccccc2c1", "Clc1ccccc1", "Clc1ccccc1", "Fc1ccccc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1OCCc2ccccc21", "O=C(N=C(O)NC1CCCC2=CC=C3C=C1C=CC=CC=C2N=C3O)c1ccc(F)cc1", "O=C(c1ccccc1)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1", "O=C(CCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cn1", "COc1ccc(N=C(O)C[C@@H](C)C(O)=NC(=O)c2ccccc2)c2ccccc12", "Cc1cc(CNS(=O)(=O)c2ccc(F)c(F)c2)ccc1Cl", "C[C@H]1CN(c2ccc(F)c(F)c2)CCN1S(=O)(=O)c1ccc(F)c(F)c1", "CC1(C)CN(C(=O)c2ccc(F)cc2)C[C@@H](c2cccc(Cl)c2)N1", "COc1ccc(C=O)cc1", "Fc1cccc(F)c1", "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1"], "t_gen": 1.305, "t_surrogate": 0.0, "t_oracle": 1.936, "t_ddpp": 4.485, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 575, "cumulative_ddpp_steps": 1150, "wall_sec": 208.12, "elapsed_sec": 7.754}
+{"epoch": 23, "f_star": 0.003983262926340103, "n_oracle_calls": 594, "epoch_fa_scores": [-0.8521814942359924, -0.4944123923778534, -1.9684967994689941, -1.9427870512008667, -2.098661422729492, -1.202165961265564, -0.735234260559082, -2.216959238052368, -1.42215096950531, -1.4886027574539185, -1.2609801292419434, -0.41443154215812683, -1.5516963005065918, -2.098660945892334, -0.9968927502632141, -1.4385854005813599, -0.7610998749732971, -0.32737278938293457, -0.6431049108505249, -1.0723410844802856, -0.6634989976882935, -1.8715167045593262, -0.5478924512863159, -0.8634979128837585], "epoch_fa_smiles": ["Cc1nc(NC(=O)C(N)=O)cc(-c2ccc(F)cc2)n1", "O=C1c2ccccc2N1C(=O)C(CO)(c1ccc(Cl)cc1)c1ccc(Cl)cc1", "Fc1ccccc1F", "O=CCc1ccc(F)cc1", "Fc1ccccc1", "CCCN=C(O)N1CCC(NC(=O)CCc2ccc(F)cc2)CC1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "c1ccccc1", "c1ccc2sc(C3CCNCC3)nc2c1", "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)[C@H](O)c1ccccc1", "CC(C)OC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1", "O=[N+]([O-])c1cc(Br)ccc1N=C(O)CN1CCN(c2ccc(F)c(F)c2)CC1", "NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1", "Fc1ccccc1", "O=c1[nH]n(-c2ccc(F)cc2)c(=O)c2ccccc12", "COC(=O)c1ccc(S(=O)(=O)N2CCCC3(CCOCC3)C2)cc1", "C[C@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2O1", "O=C1Nc2ccccc2[C@H]1CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "CC=C(O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(F)cc3)ccc2F)cc1", "Cc1nc(-c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)no1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1", "Cc1ccc2c(c1)OCCO2", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Br)cc2)CC1", "O=S(=O)(N=C(O)C1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1ccccc1"], "t_gen": 1.302, "t_surrogate": 0.0, "t_oracle": 1.916, "t_ddpp": 4.359, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 1200, "wall_sec": 215.729, "elapsed_sec": 7.609}
+{"epoch": 24, "f_star": 0.09607130289077759, "n_oracle_calls": 619, "epoch_fa_scores": [-1.7326557636260986, -1.7839292287826538, -2.218109369277954, -0.47150513529777527, -0.08306161314249039, -1.5910292863845825, -2.098660945892334, -2.098660945892334, -0.7164629697799683, -1.9031083583831787, -0.5815003514289856, -1.1375000476837158, -0.6051654815673828, -0.6691392660140991, -1.023045539855957, -1.7242275476455688, -0.6679357290267944, -1.8576245307922363, -1.8299555778503418, 0.09607130289077759, -1.1113777160644531, -0.3164772689342499, -2.043943405151367, -2.216958999633789, -1.6060287952423096], "epoch_fa_smiles": ["O=S(=O)(c1ccccc1)N1CCNCC1", "OC(=Nc1ccccc1)c1ccccc1", "NC(=O)C[NH3+]", "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "O=S(=O)(c1cc(F)cc(Br)c1F)N1CCN(c2ccc(F)c(F)c2)CC1", "Fc1ccc(-c2ncon2)cc1F", "Fc1ccccc1", "Fc1ccccc1", "CCC(C(O)=Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCN(c2ccc(F)cc2)CC1", "c1ccc(Oc2ccccc2)cc1", "O=S(=O)(c1ccc(N=C(c2ccccc2)c2ccc(F)cc2)cc1)N1CC[C@H](Cl)C1", "Cc1ccc(C(=O)N2CCC(Oc3cnn(C)c3)CC2)s1", "CC(C(O)=NN=C(O)C1CCN(c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Nc1cnc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)nc1", "C[C@@H]1CC([NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@@H](C)O1", "O=S(=O)(S)c1ccc(F)c(F)c1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCC(CC(O)=NC2CCCCC2)CC1", "Nc1cccc(Br)c1", "Fc1cccc(F)c1F", "Cc1ccccc1N=C(O)c1ccccc1N=C(O)c1ccccc1S(=O)(=O)c1ccc(Cl)c(Cl)c1", "Cn1nc(C(N)=O)c2ccccc2c1=O", "O=C1CNC(=O)N(c2ccc(F)cc2)C(=O)N1c1ccc(F)c(F)c1", "Clc1ccccc1", "c1ccccc1", "O=S(=O)(c1ccncc1)c1ccc(Cl)cc1"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 2.296, "t_ddpp": 4.53, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 625, "cumulative_ddpp_steps": 1250, "wall_sec": 223.885, "elapsed_sec": 8.155}
+{"epoch": 25, "f_star": 0.09607130289077759, "n_oracle_calls": 644, "epoch_fa_scores": [-1.5326697826385498, -2.3972673416137695, -2.216958999633789, -1.4598435163497925, -1.7205908298492432, -1.0501015186309814, -0.9053249955177307, -0.17106716334819794, -2.043943166732788, -0.8129451274871826, -0.932224690914154, -0.7644009590148926, -1.882299542427063, -0.939482569694519, -0.739911675453186, -0.5281537175178528, -2.098660945892334, -2.216959238052368, -0.2683841288089752, -1.7470773458480835, -1.3779231309890747, -0.7154949307441711, -2.098661184310913, -1.6717134714126587, -1.6595942974090576], "epoch_fa_smiles": ["CCOc1ccccc1NS(=O)(=O)c1ccc(F)cc1", "CN", "c1ccccc1", "O=C1CC(N=C(O)N2CCC[C@H](c3ccccc3)C2)N1", "O=[SH](O)(c1ccc(F)cc1)c1ccco1", "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1", "NC(Cc1ccccc1)=NS(=O)(=O)c1cnn(S(=O)(=O)c2ccc(F)cc2)c1", "C[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)c(F)c1", "Clc1ccccc1", "O=S(=O)(c1ccc(F)c(Cl)c1)S(=O)(=O)N1CC[C@](O)(c2cccc(F)c2)C1", "O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ncccn1)CCO2", "[NH3+][C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "c1ccc(N2CCOCC2)nc1", "O=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1", "O=C(Cn1nnc2ccccc21)N1CCC[C@H](c2ccc(F)cc2)CC1", "CC(C)(N=C(O)CC(C)(C)S(=O)(=O)c1ccc(F)c(F)c1)c1ccc(F)cc1", "Fc1ccccc1", "c1ccccc1", "CC1CC[C@H]([NH+]2CCC(F)(F)CC2)CN1S(=O)(=O)c1ccc(F)c(F)c1", "NC(=O)CCc1ccc(F)c(F)c1", "O=C(Cc1ccc(F)cc1)N1CCO[C@@]2(CC[C@@H](c3ccccc3)C2)C1", "[NH3+]C1CC[NH+](C2CCN(C(=O)C3=c4cccnc4=CC=CC=C3)CC2)CC1", "Fc1ccccc1", "CC(C)(C(=O)c1ccccc1)N1CCOCC1", "Cc1ccc(C=NC(S)=Nc2ccccc2)cc1"], "t_gen": 1.302, "t_surrogate": 0.0, "t_oracle": 2.245, "t_ddpp": 5.335, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 1300, "wall_sec": 232.799, "elapsed_sec": 8.913}
+{"epoch": 26, "f_star": 0.09607130289077759, "n_oracle_calls": 669, "epoch_fa_scores": [-1.8278343677520752, -1.9684957265853882, -2.140800714492798, 0.0012854199158027768, -0.5722966194152832, -1.6714040040969849, -0.6688979864120483, -0.06519590318202972, -1.807658076286316, -1.7471799850463867, -0.8832758069038391, -0.4313810169696808, 0.04971630498766899, -1.9684985876083374, -0.2482014000415802, -0.3600231409072876, -1.8154700994491577, -2.098660945892334, -1.0405346155166626, -2.098661422729492, -1.7533470392227173, -1.248032808303833, -1.0333620309829712, -0.20106299221515656, -1.8299542665481567], "epoch_fa_smiles": ["NS(=O)(=O)c1ccc(F)cc1", "Fc1ccccc1F", "Fc1ccccc1", "O=S(=O)(N=C(O)c1ccc(Cl)c(Cl)c1)N=C(O)c1cccnc1N=C(O)c1ccc(Cl)cc1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)nn1", "CCCCN=C(O)N1CCN(CCOCCC)CC1", "CC[C@H](F)C[NH+]1CC[C@@]2(CCN(C(=O)c3ccc(F)c(F)c3)C2)C1", "Cc1cc(C(=O)N2CCN(c3ncc(Cl)c(Cl)n3)CC2)ccc1F", "NC(=O)N1CCOC2(CCCCC2)C1", "O=[SH](=O)c1ccc(F)c(F)c1", "Cc1ccc(S(=O)(=O)N=C(O)c2nc(-c3ccc(F)cc3)no2)cc1", "Cc1cnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc1Cl", "C[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CCN1C(O)=Nc1ccc(F)c(Cl)c1", "Fc1ccccc1F", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc(Cl)n1", "Cc1cccc(N=C(O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(F)cc3)n2)c1", "NS(=O)(=O)c1ccccc1F", "Fc1ccccc1", "CCc1ccc(-c2noc(Cc3ccc(C)cc3)n2)cc1F", "Fc1ccccc1", "Fc1ccc(N2CCNCC2)cc1", "O=C(c1ccc(F)cc1)N1CCO[C@@]2(CCO[C@H](c3ccccc3)C2)C1", "O=S(=O)(c1cc(F)c(F)c(F)c1)N1CCCC1", "O=C(c1ccc(F)nc1)N1CCC(C(O)=Nc2cc(F)c(F)c(Cl)c2)C1", "Fc1cccc(F)c1F"], "t_gen": 1.3, "t_surrogate": 0.0, "t_oracle": 1.646, "t_ddpp": 5.461, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 675, "cumulative_ddpp_steps": 1350, "wall_sec": 241.237, "elapsed_sec": 8.438}
+{"epoch": 27, "f_star": 0.09607130289077759, "n_oracle_calls": 694, "epoch_fa_scores": [-0.5688472986221313, -1.956885576248169, -0.5171025395393372, -2.098661422729492, -0.5019866824150085, -0.5565672516822815, -0.4839079976081848, -1.6784576177597046, -0.6401581168174744, -0.6330995559692383, -0.6062871217727661, -0.4344809949398041, -0.47140780091285706, -2.043943405151367, -0.556328535079956, -0.28373992443084717, -1.201151728630066, -1.6155580282211304, -2.098660945892334, -1.9567246437072754, -1.7373733520507812, -1.320136308670044, -0.23947720229625702, -2.098660707473755, -1.6041966676712036], "epoch_fa_smiles": ["CC1(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccccc1", "Fc1ccccc1F", "O=S(=O)(c1ccc(F)c(F)c1)N1CCC(N2CCc3ccccc32)CC1", "Fc1ccccc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=[N+]([O-])c1ccc(S(=O)(=O)C2(c3ccc(F)cc3)CCN(c3ccc(F)cc3)C2)cc1", "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1cccc(F)c1", "O=C(c1ccc(Cl)cc1)N1CCNCC1", "CS(=O)(=O)[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)Cc2ccccc21", "CN1C[C@H]([NH+]2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1=O", "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "CN(N=C(O)C(=O)n1c(=O)n(C)c(=O)c2ccccc21)C(=O)c1ccccc1", "O=C1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C[C@@H]1c1cccc(F)c1", "Clc1ccccc1", "CN=C(O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1c1ccc(F)cc1", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc(C)n1", "O=S(=O)(c1ccc(Cl)c(F)c1)C1CCNCC1", "O=C(Nc1cccc(F)c1)C(=O)N1CCOCC1", "Fc1ccccc1", "Fc1ccc(S)cc1", "CC(O)=NCc1nc2ccccc2o1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "O=C(NN=C(O)c1ccc(N=C(O)c2ccc(Br)cc2)cn1)c1ccc(Cl)c(Cl)c1", "Fc1ccccc1", "CN=C(O)N1C(=O)C(=O)c2ccccc21"], "t_gen": 1.295, "t_surrogate": 0.0, "t_oracle": 1.877, "t_ddpp": 5.559, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 1400, "wall_sec": 250.0, "elapsed_sec": 8.762}
+{"epoch": 28, "f_star": 0.09607130289077759, "n_oracle_calls": 719, "epoch_fa_scores": [-1.4058384895324707, -0.42452576756477356, -0.5417872071266174, -0.9475163221359253, -0.9290505051612854, -0.8077449202537537, -1.8831217288970947, -0.9912510514259338, -0.46444442868232727, -2.013392448425293, -1.3644410371780396, -0.7703940868377686, -1.3339635133743286, -2.1527020931243896, -0.3688577115535736, -1.458303451538086, -0.6521421074867249, -1.009459137916565, -2.043943166732788, -0.10105600208044052, -1.9690452814102173, -1.8753132820129395, -2.098660945892334, -0.34368306398391724, -1.7678272724151611], "epoch_fa_smiles": ["O=C1c2ccccc2CCN1C1CCNC1", "Cc1cc(C)cc(N=C(O)CN=C(O)C(c2ccc(F)cc2)N2N=C(c3ccccc3)NN2)c1", "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "N=C(C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1", "O=C1CC[C@@]2(CCC[C@H](c3nc(Cc4ccc(Cl)cc4)no3)C2)C1", "O=C(c1ccc(F)c(F)c1)N1CCC2(C1)CN(c1cccnc1)C2", "c1ccc(N2CCNCC2)cc1", "O=C(NS(=O)(=O)c1ccc(F)c(F)c1)[C@H](Cl)c1ccccc1", "O=S(=O)(c1ccc(F)c(Cl)c1)C(c1ccccc1)c1ccc(F)c(F)c1", "Fc1ccccc1F", "NC(=O)[C@H](Cc1ccccc1)c1ccc(F)c(F)c1", "O=S(=O)(c1ccc(F)c(F)c1)N1CC[C@@]2(CCC[NH+](C3CCCC3)C2)C1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "CC1(C)CCC1", "C[C@@H]1C[NH+](C)[C@@H](c2ccc(F)c(F)c2)CN1S(=O)(=O)c1cccc(Br)c1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "Cc1cc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)C2)ccc1F", "C[C@H]1CN(Cc2ccc(F)cc2)C(=O)c2ccccc21", "Clc1ccccc1", "OC(=Nc1cccc(NN=Nc2ccc3nc(-c4cccc(Br)c4)ncc3c2)c1)c1ccccc1", "c1ccc2[nH]cnc2c1", "Fc1cccc(F)c1F", "Fc1ccccc1", "COc1ccc(C(O)=NC(C(O)=Nc2ccc(F)c(F)c2)C(N)c2ccc(F)cc2)cc1", "Fc1ccc(N2CCNCC2)cc1"], "t_gen": 1.297, "t_surrogate": 0.0, "t_oracle": 2.418, "t_ddpp": 5.028, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 1450, "wall_sec": 258.775, "elapsed_sec": 8.775}
+{"epoch": 29, "f_star": 0.09607130289077759, "n_oracle_calls": 744, "epoch_fa_scores": [-1.9684922695159912, -1.968492865562439, -0.4961296617984772, -1.9684977531433105, -0.4565611481666565, -1.9159423112869263, -0.490579754114151, -0.8015137910842896, -2.140800714492798, -0.7438682913780212, -0.8853734731674194, -0.48472997546195984, -1.1550967693328857, -0.9746448993682861, -2.0418624877929688, -0.6725869178771973, -1.637458086013794, -1.7031363248825073, -0.5988026261329651, -0.47380509972572327, -1.7850490808486938, -1.5774085521697998, -0.3576410412788391, -0.15632115304470062, -1.8912540674209595], "epoch_fa_smiles": ["Fc1ccccc1F", "Fc1ccccc1F", "O=C1C(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21", "Fc1ccccc1F", "Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2ccc(F)cc12", "c1ccc2c(c1)CCCN2", "Cc1nc([C@@H]2CC[C@@]3(CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)C3)C2)no1", "Cc1cc(C(O)=NCC(C)(C)C)nn1CC(=O)N1CCC2(CC=CCC2)C1", "Fc1ccccc1", "COc1ccc(S(=O)(=O)N2CCN(C(O)=NC3CCCCC3)CC2)cc1Cl", "CC(O)C[NH+]1CCC2(CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1", "Cc1nc(C(O)=NC[C@@H](C(=O)N2CCOCC2)c2ccc(F)cc2)cnc1O", "O=C(Cc1cccc(Cl)c1)N1CCN(CC(O)=NC2CCCC2)CC1", "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "O=CC[NH+]1CCOCC1", "O=C(C(=O)N1Cc2ccccc2C(C(O)=NC2CCCCC2)C1)c1ccccc1", "O=S(=O)(c1ccc(F)cc1)N1CCNCC1", "O=[SH](=O)c1ccc(Cl)c(F)c1", "CC(C(O)=Nc1ccc(F)cc1)(c1ccc(Cl)cc1)S(=O)(=O)Nc1ccc(F)cc1", "C[C@@H]1CCN(C(=O)c2ccc(N=C(O)N3CCc4ccccc43)cn2)C[C@@H]1C", "NS(=O)(=O)c1ccc(Cl)cc1", "CC(=O)NC(CN1CCOCC1)c1cccc(F)c1", "CC(C)[NH+]1CCC2(CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)C1", "Cc1ccc([C@H](CCN=C(O)c2ccc(F)c(Cl)c2)c2ccc(F)c(F)c2)cc1", "Clc1ccccc1Cl"], "t_gen": 1.296, "t_surrogate": 0.0, "t_oracle": 1.929, "t_ddpp": 4.619, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 1500, "wall_sec": 266.652, "elapsed_sec": 7.877}
+{"epoch": 30, "f_star": 0.09607130289077759, "n_oracle_calls": 768, "epoch_fa_scores": [-0.9665047526359558, -2.098661184310913, -2.216959238052368, -0.8255070447921753, -1.7185033559799194, -0.5531412959098816, -2.140800714492798, -1.5383738279342651, -0.7241844534873962, -0.3328021764755249, -1.4096274375915527, -0.3204328715801239, -2.1263461112976074, -1.9684927463531494, -0.2692166566848755, -2.0251615047454834, -0.5751488208770752, -0.6048897504806519, -2.216958999633789, -1.0150433778762817, -1.9684927463531494, -1.9840067625045776, -2.216958999633789, -1.3428518772125244], "epoch_fa_smiles": ["O=C(c1cnccn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1", "Fc1ccccc1", "c1ccccc1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc43)CC2)cc1", "O=[SH](=O)c1ccc(-c2ccccc2)cc1", "O=C(N=c1c2ccccc2ccc(=O)n1-c1ccc(F)cc1)c1ccccc1", "Fc1ccccc1", "O=S(=O)(c1ccc(Cl)nc1)N1CCNCC1", "Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1Cl", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "C[NH+]1CCC2(CC1)C[NH+](CCC(=O)Nc1cccc(Cl)c1)CCO2", "Cc1cc2n(n1)C(=O)[C@H](c1ccc(F)cc1)N(c1ccc(N)cc1)C2=O", "Cc1ccccc1", "Fc1ccccc1F", "Cc1ccc(N=C(O)c2ccc(-c3ccccc3)c(O)c2N)c(N=C(O)c2ccccc2)c1", "Nc1cccc(O)c1", "O=C(N=c1ccc(Cl)n[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "CN=C(O)[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)C[C@H]1c1cccc(F)c1", "c1ccccc1", "CC(CS(=O)(=O)c1ccc(F)c(F)c1)(Oc1ccc(F)cc1)C(=O)O", "Fc1ccccc1F", "c1ccc2ocnc2c1", "c1ccccc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1"], "t_gen": 1.298, "t_surrogate": 0.0, "t_oracle": 2.25, "t_ddpp": 4.765, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 274.993, "elapsed_sec": 8.34}
+{"epoch": 31, "f_star": 0.09607130289077759, "n_oracle_calls": 792, "epoch_fa_scores": [-0.9371607303619385, -2.216958999633789, -2.086777448654175, -2.098661422729492, -2.098661422729492, -1.4757288694381714, -1.602604866027832, -2.216959238052368, -1.2980358600616455, -1.1281256675720215, -0.9132847189903259, -2.216959238052368, -1.2205986976623535, -2.018261432647705, -2.098660945892334, -1.9684922695159912, -0.12423484772443771, -1.8294113874435425, -1.857826828956604, -1.968492865562439, -1.613844871520996, -1.1951202154159546, -2.0133931636810303, -1.7471836805343628], "epoch_fa_smiles": ["O=S(=O)(c1cc(F)c(F)c(F)c1)N1CCNCC1", "c1ccccc1", "CN1CCNCC1", "Fc1ccccc1", "Fc1ccccc1", "Fc1ccc(N2CCNCC2)cc1F", "NS(=O)(=O)c1ccc(F)c(Br)c1", "c1ccccc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "CC(=O)C(=O)N1CCOC2(CCN(C(=O)c3ccc(F)cc3)C2)C1", "O=S(=O)(NN1CCC(c2ccccc2)C1)c1ccc(Cl)c(Cl)c1", "c1ccccc1", "CC(O)=NC(CN1CCOCC1)c1ccc(F)c(F)c1", "Cc1ccc(C=O)cn1", "Fc1ccccc1", "Fc1ccccc1F", "N#Cc1nc(-c2ccc(F)cc2)sc1C(O)=N[C@@H]1CCCC[C@@H]1N=C(O)c1ccccc1", "NS(=O)(=O)c1cccc(Cl)c1", "Clc1ccccc1Cl", "Fc1ccccc1F", "Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1", "CC1([NH+]2CCO[C@@]3(CCN(S(=O)(=O)c4ccc(F)cc4)C3)C2)CCCC1", "Fc1ccccc1F", "O=[SH](=O)c1ccc(F)c(F)c1"], "t_gen": 1.293, "t_surrogate": 0.0, "t_oracle": 1.659, "t_ddpp": 4.754, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 800, "cumulative_ddpp_steps": 1600, "wall_sec": 282.723, "elapsed_sec": 7.73}
+{"epoch": 32, "f_star": 0.09607130289077759, "n_oracle_calls": 815, "epoch_fa_scores": [-0.5738109350204468, -0.5169925689697266, -1.159883737564087, -2.098660945892334, -2.098660707473755, -1.6962475776672363, -2.06018328666687, -1.5081666707992554, -2.1502952575683594, -2.098661422729492, -2.098660945892334, -1.7839317321777344, -0.430110365152359, -0.7445375323295593, -1.8830455541610718, -1.4549297094345093, -1.9253349304199219, -0.7085245251655579, -0.7906635999679565, -0.49177369475364685, -0.6859082579612732, -1.0644915103912354, -1.9772934913635254], "epoch_fa_smiles": ["O=C(c1ccc(F)c(F)c1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1", "O=c1[nH]c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12", "CC(C)(C)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Fc1ccccc1", "Fc1ccccc1", "O=S(=O)(O)c1cccc(-c2ccccc2)c1", "C1CNCC2(C1)CC2", "Fc1cccc(N2CCN(c3ccccc3)CC2)c1", "CC[SH](=O)=O", "Fc1ccccc1", "Fc1ccccc1", "OC(=Nc1ccccc1)c1ccccc1", "CC1(C)CCN(C(=O)CN=C(O)c2nnc(-c3cc(Cl)cc(Cl)c3)o2)C1", "O=S(=O)(c1ccc(Cl)c(F)c1)N1CCN([C@H]2COC23CCCCC3)CC1", "Cc1cccc(C)c1F", "Cc1nnnn1CC(=O)N1CCOC2(CCOCC2)C1", "c1ccc(N2CCNCC2)cc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CC[C@@]2(CCC[NH+](C3CCCC3)C2)C1", "CCCC[NH+]1CCC[C@H](C2=CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1", "O=C(c1ccc(F)c(F)c1)N1CCC(C(O)=N[C@@H]2CCC(F)(F)C2)CC1", "O=C(NN=C(O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1", "CN1CCC(c2ccc(F)c(F)c2)(N2CCNCC2)C1", "CNCCC1CCCCC1"], "t_gen": 1.294, "t_surrogate": 0.0, "t_oracle": 2.663, "t_ddpp": 4.903, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 825, "cumulative_ddpp_steps": 1650, "wall_sec": 291.611, "elapsed_sec": 8.887}
+{"epoch": 33, "f_star": 0.11986121535301208, "n_oracle_calls": 840, "epoch_fa_scores": [-0.828477144241333, -2.216959238052368, -1.194313406944275, -2.216959238052368, -0.9484248757362366, -0.2970058023929596, -1.968496322631836, -0.6964391469955444, -1.7845802307128906, 0.11986121535301208, -1.163501501083374, -0.09522901475429535, -1.5518230199813843, -1.9543818235397339, 0.08318908512592316, -2.098660945892334, -1.5476126670837402, -1.9205502271652222, -1.5986175537109375, -1.0562682151794434, -1.7040964365005493, -1.4052324295043945, -0.43119531869888306, -1.450234293937683, -0.407758504152298], "epoch_fa_smiles": ["O=C(CO)N1CCC[C@@]2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)C1", "c1ccccc1", "O=S(=O)(NC(S)=Nc1ccccc1)c1cc(F)cc(F)c1", "c1ccccc1", "CC1CCNCC1N=C(O)c1ccc(F)c(Cl)c1", "C[C@@H]1CN(c2ccc(F)cc2)[C@@H](C)CN1S(=O)(=O)c1ccc(F)c(F)c1", "Fc1ccccc1F", "O=C(CS(=O)(=O)C(O)=NS(=O)(=O)c1ccc(F)c(F)c1)c1ccc(Cl)cc1", "NC(=O)CN1CC[C@@]2(CCCNC2)C1", "Cc1ccc(C(=O)N2CCCCC2C(O)=Nc2ccccc2C(O)=Nc2ccc(F)c(F)c2)nn1", "O=C(c1cccc(F)c1)N1CCOC[C@@]2(CCN(c3ccccc3)C2)C1", "Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(C)c(C)n1", "O=S(=O)(c1cccc(Br)c1)N1CCNCC1", "c1ccc2ccccc2c1", "Cc1ccc(-c2nc(-c3ccc(Cl)cc3)nn2-c2ccc(F)cc2)nc1Cl", "Fc1ccccc1", "O=c1c2ccccc2ccn1-c1ccccc1", "NS(=O)(=O)c1ccccc1", "O=S(=O)(c1ccc(Cl)cc1)N1CCNCC1", "O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "NC(=O)CN1CC[NH+](Cc2ccccc2)CC1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCCCC1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCC(C(O)=NC2CCCCC23CCNC3)CC1", "O=C(C1CCS(=O)(=O)C1)N1CCc2ccccc21", "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl"], "t_gen": 1.295, "t_surrogate": 0.0, "t_oracle": 3.204, "t_ddpp": 5.152, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 850, "cumulative_ddpp_steps": 1700, "wall_sec": 301.294, "elapsed_sec": 9.682}
+{"epoch": 34, "f_star": 0.11986121535301208, "n_oracle_calls": 864, "epoch_fa_scores": [-1.5323822498321533, -0.40385690331459045, -1.8578294515609741, -1.52358877658844, -0.43514546751976013, -2.216958999633789, -1.2058569192886353, -0.10184868425130844, -0.9419893622398376, -0.08359778672456741, -2.043943405151367, -1.2520630359649658, -0.46364447474479675, -1.2045856714248657, -1.804875135421753, -1.9792699813842773, -1.9684934616088867, -1.8753125667572021, -1.9118891954421997, -0.6410350203514099, -0.5255497694015503, -1.794407844543457, -0.9139906167984009, -2.0447816848754883], "epoch_fa_smiles": ["Fc1ccc(N2CC[NH2+]CC2)cc1F", "Cc1cccc(C[C@@H](C)C(O)=Nc2cccc(S(=O)(=O)c3ccc(Cl)cc3Cl)c2)c1", "Clc1ccccc1Cl", "O=S(=O)(N=C(O)c1ccccc1)c1cccc(Cl)c1", "C[C@@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)[C@H](C)CN1c1ccc(F)cc1", "c1ccccc1", "CCCC(C(O)=Nc1ccccc1)C(O)=Nc1cccc(Cl)c1", "Cc1cc(Cl)c(F)c(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1", "Cn1nc(C(O)=NCC(N)=O)cc1-c1ccc(F)cc1", "C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1S(=O)(=O)c1ccc(I)c(F)c1", "Clc1ccccc1", "O=S(=O)(NCCCCc1ccc(F)cc1)c1ccc(F)c(F)c1", "CC1CC(N=C(O)C(N=C(O)c2ccccc2NC(O)=NC(C)(C)C)C(C)C)CC(C)(C)O1", "O=S(=O)(c1ccc(F)c(Cl)c1)N1CCNCC1", "Cc1ccc([SH](=O)=O)c(C)c1", "O=[SH](=O)c1ccccc1", "Fc1ccccc1F", "Fc1cccc(F)c1F", "Fc1ccccc1Cl", "O=C1C[C@@H](N=C(O)[C@H]2CCCN(c3ccccc3)C2)CN1c1ccc(Cl)cc1", "O=C(CCC(O)=Nc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=[SH](=O)c1ccc(F)c(F)c1", "Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)nc3)CC2)cc1", "OCCc1ccccc1"], "t_gen": 1.293, "t_surrogate": 0.0, "t_oracle": 2.157, "t_ddpp": 5.005, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 875, "cumulative_ddpp_steps": 1750, "wall_sec": 309.777, "elapsed_sec": 8.482}
+{"epoch": 35, "f_star": 0.11986121535301208, "n_oracle_calls": 887, "epoch_fa_scores": [-2.098660945892334, -2.098661184310913, -1.1196690797805786, -0.10292433947324753, -1.9776780605316162, -0.6559343934059143, -0.1956406980752945, -1.9927341938018799, -1.7324512004852295, -1.765476107597351, -2.098661184310913, -1.149147629737854, -0.8481210470199585, -1.7178540229797363, -1.5941699743270874, -1.5370593070983887, -0.6771354079246521, -1.7142446041107178, -1.7635152339935303, -1.9962040185928345, -0.5335649251937866, -0.266350656747818, -1.836944341659546], "epoch_fa_smiles": ["Fc1ccccc1", "Fc1ccccc1", "O=C(Nc1ccc(F)c(F)c1)C(=O)N1CCOC2(CCCC2)C1", "Cn1c(C(C2=NCc3ccccc3N2c2ccccc2)c2ccccc2)nc2ccccc21", "Fc1cccc(F)c1", "COc1ccc(S(=O)(=O)N2CCN(C(O)=Nc3nc4ccccn4n3)CC2)cc1", "CS(=O)(=O)c1ccc2c(c1)nc(-c1ccc(Br)cc1)n2N=C(O)c1cccc(Cl)c1", "c1ccc2[nH]ccc2c1", "Clc1cccc(N2CC[NH2+]CC2)c1", "O=S(=O)(c1ccccc1)c1ccccc1", "Fc1ccccc1", "Fc1ccc(-c2ccccc2N=C(S)Nc2ccccc2)cc1", "C[C@@H]1C[NH+](CC(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "O=[SH](=O)c1cccc(-c2ccccc2)c1", "OC(=Nc1cccc(Cl)c1)C1CCNCC1", "Cc1ccc(C)c(N=C(O)C2CCCCC2)c1", "O=S(=O)(N=C(O)CCCCCN=C(O)CCc1ccc(F)c(F)c1)c1ccc(Br)cc1", "NC(=O)NS(=O)(=O)c1cccc(F)c1", "Cc1nc2ccccc2c(=O)[nH]1", "C[NH+]1CCN(C=O)CC1", "CN=C(O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1c1ccc(F)cc1", "CC1=CC(N=C(O)N=C(O)C2(N=C(O)c3cccccc4ccccc4nc3)C=C2)=CC=C(Cl)C=C1", "C1CN(c2nn[nH]n2)CCO1"], "t_gen": 1.295, "t_surrogate": 0.0, "t_oracle": 1.693, "t_ddpp": 5.431, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 1800, "wall_sec": 318.224, "elapsed_sec": 8.447}
+{"epoch": 36, "f_star": 0.11986121535301208, "n_oracle_calls": 911, "epoch_fa_scores": [-1.7038956880569458, -1.8852711915969849, -0.4445744752883911, -0.5204839110374451, -0.7762486338615417, -0.17990818619728088, -2.1106584072113037, -1.5777446031570435, -0.09258302301168442, -0.26920220255851746, -2.140800714492798, -0.19239196181297302, -1.8494998216629028, -0.4634285271167755, -1.9196418523788452, -1.680898904800415, -1.5161290168762207, -0.15508994460105896, -1.3419735431671143, -1.1329174041748047, -2.140800952911377, -1.4804319143295288, -1.1865748167037964, -0.4636074900627136], "epoch_fa_smiles": ["NS(=O)(=O)c1ccc(F)c(F)c1", "CCOC(=O)N1C(=O)CC1=O", "O=S(=O)(c1ccc(F)c(F)c1)c1ccc(F)cc1N=C(O)CCc1ccc(F)cc1", "O=S(=O)(NC(O)=Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(Cl)c1", "Nc1cccc(S(=O)(=O)N2CC[C@H](C(O)=NS(=O)(=O)c3ccc(F)cc3)C2)c1", "O=S(=O)(N=C(O)c1ccc(I)c(F)c1)N=C(O)c1cc(N=C(O)c2ccccc2)ncc1F", "Nc1ccccc1", "CC(O)(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1", "C[NH+]1CCN(C(=O)C(O)=Nc2ccc(F)cc2N=C(O)c2ccc(Cl)c(Cl)c2)CC1", "C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1N=C(O)c1ccc(Cl)c(Cl)c1", "Fc1ccccc1", "C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1S(=O)(=O)c1cc(F)cc(Cl)c1", "Fc1cccc(-c2ncon2)c1", "OC(=Nc1cccc(Cl)c1Cl)NN=C(O)c1ccccc1N=C(O)c1ccccc1", "O=[SH](=O)c1cccc(F)c1", "CNC(=O)C(c1ccccc1)c1ccccc1", "OC(=NN=C(O)c1ccc(Cl)cc1)c1ccccc1", "Cc1c(S(=O)(=O)N2CCc3ccccc3C2)ccc([S-])c1-c1cccc(Cl)c1", "CC(C)(O)C[NH+]1CCC[C@@]2(CCN(C(=O)c3cccc(F)c3)C2)C1", "O=S(=O)(NC1CCNCC1)c1ccc(Cl)c(Cl)c1", "Fc1ccccc1", "OC(CN1C=C(c2ccc(F)cc2)C1)=NC1CCOCC1", "c1ccc(N2CCCCCN2c2ccc3ccccc3c2)cc1", "Cc1cccc(S(=O)(=O)N=C2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@H]2C)c1"], "t_gen": 1.297, "t_surrogate": 0.0, "t_oracle": 1.859, "t_ddpp": 4.532, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 925, "cumulative_ddpp_steps": 1850, "wall_sec": 325.943, "elapsed_sec": 7.718}
+{"epoch": 37, "f_star": 0.11986121535301208, "n_oracle_calls": 935, "epoch_fa_scores": [-0.7761337161064148, -1.8112112283706665, -2.216958999633789, -1.6918729543685913, -1.1047743558883667, -0.525458812713623, -1.233386754989624, -2.216959238052368, -1.6661102771759033, -1.746930480003357, -0.8786552548408508, -0.6847242712974548, -2.216959238052368, -1.7573294639587402, -0.6525000929832458, -2.216959238052368, -1.1289379596710205, -1.2853127717971802, -1.7977694272994995, -0.4340265691280365, -0.2811359167098999, -1.1052955389022827, -0.6417592167854309, -0.6180891394615173], "epoch_fa_smiles": ["O=S(=O)(N=C(O)CCCCc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)c(F)c1", "Fc1ccc(C2CCNCC2)cc1", "c1ccccc1", "NS(=O)(=O)c1cccc2ccccc12", "Fc1ccc(-c2ncnc(S)n2)cc1F", "CC(C(O)=NCc1ccc(F)cc1)C(O)=NS(=O)(=O)c1ccc(Cl)c(Cl)c1", "Cc1ccc(S(=O)(=O)C(O)=NS(=O)(=O)c2ncco2)c(C)c1", "c1ccccc1", "O=S(=O)(c1ccccc1)c1ccc(F)cc1", "O=[SH](=O)c1ccc(F)c(F)c1", "OC(=Nc1ccc(Cl)cn1)c1cccc(N=C(O)C2CCCN2)c1", "O=S(=O)(CCc1cc(F)cc(F)c1)N=C(O)c1ccccc1N=C(O)c1ccccc1", "c1ccccc1", "O=S(=O)(Nc1ccccc1)c1ccccc1", "O=S(=O)(N=C(O)CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cn1", "c1ccccc1", "O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCNCC1", "CS(=O)(=O)c1ccc(F)c(F)c1F", "Sc1ccnn1-c1ccccc1", "OC(=NC1CCN(c2cccc3ccccc23)CC1)c1cncc(-c2ccccc2)n1", "OC(=Nc1cc(Br)c(-c2cccc(F)c2)nn1)c1ccc(-c2ccccc2)cc1", "O=C(c1ccc(Br)cn1)N1CC[NH+](CCC2CCOCC2)CC1", "O=C(CS(=O)(=O)C1(c2ccccc2)CCCC1)N1CC[C@@H](c2cc3ccc(F)cc3o2)C1", "C[C@@H](N=C(O)N1CCCC(C(O)=Nc2ccc(Cl)cc2)C1)C(O)=NCCc1ccccc1"], "t_gen": 1.294, "t_surrogate": 0.0, "t_oracle": 1.829, "t_ddpp": 4.734, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 950, "cumulative_ddpp_steps": 1900, "wall_sec": 333.829, "elapsed_sec": 7.886}
+{"epoch": 38, "f_star": 0.11986121535301208, "n_oracle_calls": 958, "epoch_fa_scores": [-1.951811671257019, -0.7797467708587646, -1.9776817560195923, -1.926374912261963, -1.0344339609146118, -0.20908430218696594, -1.5350407361984253, -0.8786718249320984, -1.6155426502227783, -1.8757823705673218, -0.37312474846839905, -0.8033106327056885, -0.7299479842185974, -0.9531897306442261, -1.0867116451263428, -0.7542226910591125, -0.582281768321991, -0.8966501951217651, -0.9520259499549866, -0.4518478214740753, -0.9930753111839294, -0.5513013601303101, 0.09333080053329468], "epoch_fa_smiles": ["CCOCCNc1ccccc1", "O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](C(O)=NCc2ccc(F)cc2)C1", "Fc1cccc(F)c1", "c1ccc2ncccc2c1", "OC(CCCC(O)=Nc1ccc(Cl)cc1Cl)=Nc1ccccc1", "Nc1ccc(C(O)=N[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]2C2CCC2)cc1Cl", "NS(=O)(=O)c1ccc(Cl)c(Cl)c1", "CC(C)(C)C(O)=NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "O=P(OC1CCNCC1)(c1ccccc1)c1ccccc1", "[NH-]S(=O)(=O)c1ccc(O)cc1", "O=C(c1cccc2ccccc12)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cccc(N2CCN(C(=O)[C@H](C)S(=O)(=O)c3ccc(F)cc3)CC2)c1", "O=C(c1cccc(Cl)c1)N1CCN(C(O)=Nc2ccccc2)C([N+](=O)[O-])C1", "COc1ccc(CC(=O)N2CCC[C@H](C(O)=Nc3nn[nH]n3)C2)cc1", "OC(=NC1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1", "O=S(=O)(c1ccc(Cl)c(F)c1)N1CCNc2ccccc21", "O=S(=O)(NC(O)=NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(CN=C(O)Cc1cccc(F)c1)N1CCN(C(O)=Nc2ccccc2)CC1", "O=C(c1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2)C1", "CC(=O)N1CCN(c2nc(-c3ccc(F)cc3)nc3ccccc23)CC1", "COc1ccc(N2CCCC3(CCN(C(=O)C(F)(F)F)C3)C2)cc1", "Cc1cc(S(=O)(=O)N2CC[C@@H](N3CCC(C)CC3)CC2=O)ccc1Cl", "Cc1cccc(C(O)=NC(C)c2ccc(F)c(F)c2)c1N=C(O)c1ccc(F)c(F)c1"], "t_gen": 1.296, "t_surrogate": 0.0, "t_oracle": 2.536, "t_ddpp": 4.754, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 975, "cumulative_ddpp_steps": 1950, "wall_sec": 342.447, "elapsed_sec": 8.618}
+{"epoch": 39, "f_star": 0.11986121535301208, "n_oracle_calls": 983, "epoch_fa_scores": [-0.5404272675514221, -1.501583456993103, -1.3670002222061157, -1.876710295677185, -0.8423651456832886, -1.3308266401290894, -1.9632173776626587, -0.5580652952194214, -1.6265454292297363, -1.3139536380767822, -1.4567476511001587, -2.098660707473755, -0.7952002882957458, -0.7556501030921936, -0.4627760648727417, -1.6410613059997559, -0.9927017688751221, -1.9313335418701172, -2.013768196105957, -2.1280059814453125, -1.659492015838623, -1.5039945840835571, -1.7511192560195923, -0.7354803085327148, -0.571789026260376], "epoch_fa_smiles": ["O=C(NNN=C(O)c1ccc(-c2cccc(F)c2)c(O)n1)c1ccc(F)cc1", "OC(=Nc1ccccc1Cl)N1CCNCC1", "O=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1", "c1ccc(C2CCNCC2)cc1", "O=C(CCCCc1cccc(F)c1)N1CC[C@@H](C(O)=Nc2ccc(F)cc2)C1", "O=[SH](=O)c1ccccc1S(=O)(=O)c1ccc(Cl)cc1", "Oc1ccc(Cl)cc1", "Cn1c(N2CCN(C(=O)Cc3ccccc3N)CC2)nc2ccccc21", "CN1C[C@@H]([NH3+])[C@H](NS(=O)(=O)c2ccccc2)C1", "O=S(=O)(c1ccc(F)c(Br)c1)N1CCNCC1", "CC1([NH+]2CC[C@@]3(CCN(C(=O)Cc4ccccc4)C3)C2)CCCC1", "Fc1ccccc1", "Cc1ccc(S(=O)(=O)N2CCOC[C@@]3(CCN(c4cccc(Cl)c4)C3)C2)cn1", "CN1CC(C2(C)CC2)c2ccc(S(=O)(=O)NC3CCC(N)C3)cc21", "O=S(=O)(N=S1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(F)cc1", "NS(=O)(=O)c1ccc(F)c(Cl)c1", "O=[SH](=O)c1ccc(F)c(C(O)=Nc2cccc(Br)c2)c1", "NS(=O)(=O)c1ccccc1", "Oc1ccc(F)cc1", "Oc1ccccc1", "O=C(Cc1cccc(Cl)c1)c1ccccc1", "NS(=O)(=O)c1ccc(Br)c(Br)c1", "CC(C)(C)C(O)=NCC1CCNCC1", "C[C@@H]1CN(C(=O)c2ccc(-c3cccc(Br)c3)nn2)CC(C)(C)O1", "CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C2(CC2)C1"], "t_gen": 1.297, "t_surrogate": 0.0, "t_oracle": 2.353, "t_ddpp": 4.746, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 2000, "wall_sec": 350.874, "elapsed_sec": 8.427}
+{"epoch": 40, "f_star": 0.11986121535301208, "n_oracle_calls": 1007, "epoch_fa_scores": [-0.0045538777485489845, -1.911371111869812, -2.1106584072113037, -1.7659261226654053, -1.7770618200302124, -1.703949213027954, -2.216959238052368, -1.2986118793487549, -1.9684985876083374, -1.3801555633544922, -1.9263756275177002, -1.7935435771942139, -2.216958999633789, -0.4752533733844757, -0.32487940788269043, -0.9024475812911987, -0.8196541666984558, -2.043943166732788, 0.0988137498497963, -2.043943405151367, -0.7540786862373352, -0.9635964035987854, -1.2278000116348267, -1.1223242282867432], "epoch_fa_smiles": ["C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1C(O)=N[C@@H]1Cc2ccccc2C1=O", "Cn1ccc2ccccc21", "Nc1ccccc1", "Fc1ccc(N2CCNCC2)cc1", "CC1CN(CCCc2ccccc2)CCO1", "NS(=O)(=O)c1ccc(F)c(F)c1", "c1ccccc1", "Fc1ccc(C2NCC2c2cccc(F)c2)cc1", "Fc1ccccc1F", "CCC(=O)NS(=O)(=O)c1ccc(F)c(Br)c1", "c1ccc2ncccc2c1", "OC(=Nc1ccccc1)C1CCNC1", "c1ccccc1", "OC(=NCc1ccc(F)c(F)c1)N1CCC(n2oc(=S)c3ccccc32)CC1", "CN1C(=O)CN(c2ccc(F)c(F)c2)C[C@@H]1C(O)=NS(=O)(=O)c1cccc(F)c1", "Cc1nnc(N=C(O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)o1", "O=C(c1ccc(F)c(F)c1)N1CC[C@@]2(CC[NH+]([C@@H]3CCOC3)C2)C1", "Clc1ccccc1", "Cc1ccc(C2=NC(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2CN=C(O)c2ccccc2)cc1", "Clc1ccccc1", "[NH3+][C@@H](CC(=O)N1CCC(c2ccccc2)=CC(=O)C1)c1cc(F)cc(F)c1", "CC(C)(F)C(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1", "O=S(=O)(NCCCCc1ccc(F)c(F)c1)c1ccc(F)cc1", "O=C(CCOc1ccc(Cl)c(Cl)c1)N1CCOC2(CCCCC2)C1"], "t_gen": 1.296, "t_surrogate": 0.0, "t_oracle": 2.89, "t_ddpp": 4.905, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 1025, "cumulative_ddpp_steps": 2050, "wall_sec": 359.994, "elapsed_sec": 9.119}
+{"epoch": 41, "f_star": 0.11986121535301208, "n_oracle_calls": 1032, "epoch_fa_scores": [-0.9030277132987976, -1.4295775890350342, -2.1718966960906982, -1.9684950113296509, -2.043942451477051, -0.9578564763069153, -2.04394268989563, -0.998953104019165, -0.9278144836425781, -0.9677192568778992, -2.043943405151367, -0.45077452063560486, -1.2207196950912476, -2.043943166732788, -1.5541174411773682, -0.5160622000694275, -0.6552079319953918, -0.5986360907554626, -0.8929480910301208, -1.1665433645248413, -1.7398451566696167, -2.043943166732788, -1.767256259918213, -2.044806480407715, -1.6642123460769653], "epoch_fa_smiles": ["CC(CCN=C(O)CN=C(O)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1", "CC(C)C[C@H](NC(=O)C(N)=O)c1cc2ccccc2o1", "C1CCNCC1", "Fc1ccccc1F", "Clc1ccccc1", "C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2)CC1", "Clc1ccccc1", "O=S(=O)(c1ccc(O)cc1)N1CCC2(CCN(c3ccc(F)cc3)C2)C1", "O=C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1ccc(Cl)cc1", "CC(C)CCNS(=O)(=O)c1ccc(-c2ccc([O-])cc2)c(Cl)c1", "Clc1ccccc1", "CC(N=C(O)c1cccnc1)C(O)=Nc1ccccc1N=C(O)C(C)(C)c1cnn(C)c1", "CCC(CC(O)=NN=C(O)N1CCNC1)c1cccc(F)c1", "Clc1ccccc1", "Cc1cc(S)c2ccccc2n1", "Nc1cc(C(O)=NN=C(O)C(c2ccccc2)c2ccc(Cl)cc2)ccc1Cl", "CC(CS(=O)(=O)c1ccc(Br)cc1)N=C(O)N[SH](=O)(c1ccccc1)c1cccc(Cl)c1", "Cc1cnc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc1C", "CC1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(F)c2)CC1", "O=C(Cc1ccc(F)cc1)N1CC[C@H](C(O)=Nc2ccccc2)C1", "C[C@H]1CN(c2ccc(F)cc2)CCO1", "Clc1ccccc1", "Fc1ccc(C[NH+]2CCNCC2)cc1", "CCN1CCNCC1", "O=S(=O)(c1ccc(O)nc1)N1CCCCC1"], "t_gen": 1.294, "t_surrogate": 0.0, "t_oracle": 2.621, "t_ddpp": 5.009, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1050, "cumulative_ddpp_steps": 2100, "wall_sec": 368.948, "elapsed_sec": 8.953}
+{"epoch": 42, "f_star": 0.11986121535301208, "n_oracle_calls": 1055, "epoch_fa_scores": [-1.2462626695632935, -0.8675882816314697, -0.4518367350101471, -1.8982878923416138, -0.5575137734413147, -1.9684951305389404, -1.0097283124923706, -2.216958999633789, -0.8042510747909546, -1.329796314239502, -2.216958999633789, -0.5841967463493347, -1.5312390327453613, -2.043943405151367, -1.9684977531433105, -0.6425829529762268, -0.17847616970539093, -1.0917609930038452, -2.0854921340942383, -1.7623281478881836, -0.905437171459198, -0.6548594832420349, -2.043943405151367], "epoch_fa_smiles": ["O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)C[NH+](CCF)CCO2", "C[C@@H]1C[NH+]([C@@](C)(C(=O)N2CCC3(CCC3)C2)c2ccccc2F)C[C@H](C)O1", "CC(C)(C)C(=O)N1CCCC[C@@]2(CCN(S(=O)(=O)c3ccc(Cl)c(F)c3)C2)C1", "c1ccc(CON2CCCC2)cc1", "C[C@@H]1CN(C(=O)C(O)=N[C@@H](c2ccc(F)c(F)c2)C(C)(C)C)C[C@H](C)O1", "Fc1ccccc1F", "CC1CCCN(CC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)C1", "c1ccccc1", "Cc1cnc(S(=O)(=O)N2CCC(Sc3ccc(Cl)cc3)C2)cn1", "Cc1nc2c(cc1NC(=O)C=O)CCC2", "c1ccccc1", "Cc1ccc2oc(C(=O)N3C[C@@H](c4cnn(C)c4)OCC[C@H]3C)nc2c1", "CC1CCN(N2CCN(C)CC2)C(=O)C1", "Clc1ccccc1", "Fc1ccccc1F", "O=C(C(O)=Nc1cnc(C(O)=Nc2ccccc2)s1)N1CC=C(c2ccccc2)CC1", "O=C(CN=C(O)c1cncc(Cl)c1)N1CCCC(C(O)=Nc2ccc(Cl)c(Cl)c2)C1", "NC(O)=Nc1cc(Cl)ccc1-c1ccc(F)cc1", "C[C@H]1CCCNC1", "Clc1ccc(Oc2ccccc2)cc1", "Cc1ccc(S(=O)(=O)NC(C#N)c2cccc(Br)c2)cc1C", "O=S(=O)(Nc1cccc(C(O)=Nc2ncc(Br)cn2)c1)c1ccc(F)cc1", "Clc1ccccc1"], "t_gen": 1.295, "t_surrogate": 0.0, "t_oracle": 2.349, "t_ddpp": 5.957, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 2150, "wall_sec": 378.577, "elapsed_sec": 9.629}
+{"epoch": 43, "f_star": 0.11986121535301208, "n_oracle_calls": 1080, "epoch_fa_scores": [-0.8530376553535461, -1.6112890243530273, -0.42565473914146423, -1.5348691940307617, -2.098660945892334, -1.756590485572815, -1.7264660596847534, -1.5986179113388062, -0.45163533091545105, -1.713109016418457, -1.0571165084838867, -1.9684934616088867, -1.871487021446228, -1.9543817043304443, -2.216959238052368, -1.6914128065109253, -0.9884309768676758, -1.4359437227249146, -0.6551346182823181, -1.060742735862732, -1.793904423713684, -0.10593346506357193, -1.9684979915618896, -2.043943405151367, -0.9255778789520264], "epoch_fa_smiles": ["O=S(=O)(c1cccc(F)c1)N1CCC(C2CCOCC2)NCC12CCCCC2", "Fc1ccc(-c2nnco2)cc1F", "CC(C)[C@H](CN)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1", "NC(=O)NS(=O)(=O)c1ccc(F)cc1F", "Fc1ccccc1", "OC(=Nc1ccccc1)N1CCCNC1", "Cc1ccc(S(N)(=O)=O)cc1F", "O=S(=O)(c1ccc(Cl)cc1)N1CCNCC1", "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1cc(F)cc(F)c1", "Clc1cccc(Cl)c1Cl", "O=S(=O)(c1ccc(Br)nc1)N1CC[C@@H](Oc2cccc(Cl)c2)C1", "Fc1ccccc1F", "Clc1cccc(Cl)c1", "c1ccc2ccccc2c1", "c1ccccc1", "Cc1ccccc1N=C(O)c1ccccc1", "O=S(=O)(NCC[C@@H]1CCC(F)(F)C1)c1ccc(F)c(F)c1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1", "CN1CCCC(C2(O)CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1", "CN(C)C(=O)N1CCCC(C(O)=Nc2ccc(F)cc2)C1", "OC(=Nc1ccccc1)[C@H]1CCNC1", "C[C@@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2F)CCN1c1ccc(Cl)cc1", "Fc1ccccc1F", "Clc1ccccc1", "O=S(=O)(Nc1ccccc1)c1ccc(F)cc1N=C(O)c1cccc([O-])c1"], "t_gen": 1.297, "t_surrogate": 0.0, "t_oracle": 2.612, "t_ddpp": 4.632, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1100, "cumulative_ddpp_steps": 2200, "wall_sec": 387.145, "elapsed_sec": 8.568}
+{"epoch": 44, "f_star": 0.11986121535301208, "n_oracle_calls": 1103, "epoch_fa_scores": [-2.043943405151367, -1.6148642301559448, -2.009188652038574, -0.2680234909057617, -1.7573294639587402, -2.0216095447540283, -0.7833340167999268, -0.27538082003593445, -0.2832207679748535, -2.043942928314209, -0.6714372038841248, -1.8531157970428467, -1.073416829109192, -0.8953424692153931, -0.3742157518863678, -1.935783863067627, -2.1972928047180176, -0.521844208240509, -0.3093593716621399, -1.7667560577392578, -0.9295699596405029, -1.6732628345489502, -2.043943405151367], "epoch_fa_smiles": ["Clc1ccccc1", "Nc1ccc(S(N)(=O)=O)cc1Br", "Cc1cccc(F)c1", "C[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1c1ccc(F)c(F)c1", "O=S(=O)(Nc1ccccc1)c1ccccc1", "Cc1ccc(N)cc1", "Cc1cc(S(=O)(=O)N2CCC(N=C(O)C3CCCCC3)CC2)ccc1F", "CC(C(O)=Nc1ccc(Cl)c(Cl)c1)C(C)(C)C(O)=NC(=O)c1ccc(Cl)cc1", "O=C1CCN(C(O)=Nc2ccc(Cl)cc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1", "Clc1ccccc1", "O=S(=O)(c1ccc(Cl)cc1)N1CCC(S(=O)(=O)N2CCC(Cl)CC2)CC1", "Fc1ccc(-c2c[nH]cn2)cc1", "Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)CC(C)C)CCO3)cc1", "[NH3+]CC[C@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccc(F)cc1", "[O-][S+](c1ccc(Cl)c(Br)c1)[C@H](C(O)=NCc1ccccn1)c1ccc(Cl)cc1", "Cc1ccc(C=O)nn1", "c1ccncc1", "Cc1cc(CN2CCCN(C(O)=Nc3ccc(Cl)c(O)c3)CC2)cc(C)n1", "Cc1cccc(C(=O)N=C(O)N2CCc3nnn(-c4cccc(Cl)c4)c3C2)c1", "Clc1ccc(-c2ncno2)cc1", "O=CN=c1nnn(-c2ccc(F)cc2)c2ccccc12", "O=C(c1cccc(F)c1)N1CCNCC1", "Clc1ccccc1"], "t_gen": 1.299, "t_surrogate": 0.0, "t_oracle": 1.854, "t_ddpp": 5.103, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 23, "cumulative_diffusion_passes": 1125, "cumulative_ddpp_steps": 2250, "wall_sec": 395.429, "elapsed_sec": 8.283}
+{"epoch": 45, "f_star": 0.11986121535301208, "n_oracle_calls": 1128, "epoch_fa_scores": [-1.6430989503860474, -1.3307571411132812, -1.8578259944915771, -1.9858843088150024, -0.6628925204277039, -0.645351767539978, -1.804915189743042, -1.7772791385650635, -0.7715418338775635, -0.4514763355255127, -1.6252973079681396, -0.4320617914199829, -0.2695748507976532, -2.2254202365875244, -1.7659224271774292, -0.6067554354667664, -2.216959238052368, -1.1398367881774902, -0.8245967030525208, -1.641811490058899, -1.7839317321777344, -1.7054641246795654, -1.9263759851455688, -0.3455452620983124, -0.8197897672653198], "epoch_fa_smiles": ["OC(=Nc1cccc(F)c1)N1CCNCC1", "Fc1cccc(-c2nnnc(S)n2)c1", "Clc1ccccc1Cl", "CC(=O)N1CCCCC1", "C[C@H]1CN(C(=O)Cc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2O1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(C)C)[C@@H](C)C2)cc1F", "O=CC[C@@H]1CCOc2ccccc21", "Oc1ccc(Cl)c(Cl)c1", "O=S(=O)(c1cccc(Cl)c1)N1CCN(CC(O)=Nc2cccc(Cl)c2)CC1", "O=C1c2ccccc2N(C(=O)Cc2ccc(F)cc2)CC[C@H]1C1CCCCC1", "CNCC(=O)NS(=O)(=O)c1ccc(Cl)cc1", "CC1(C)C[C@H]([C@@H]2CCCN2S(=O)(=O)c2cc(Cl)c(F)c(Cl)c2)CO1", "C[C@@H]1CN(c2ccc(F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1ccc(N)nc1", "C1CCNC1", "Fc1ccc(N2CCNCC2)cc1", "CC(CCCN=C(O)c1cccc(Cl)c1F)NS(=O)(=O)c1ccc(Cl)cc1", "c1ccccc1", "O=S(=O)(Cc1cccc(S(=O)(=O)N2CCCOC2)c1)c1ccc(Cl)cc1", "O=S(=O)(c1ccccc1)N(Cc1ccccc1)C(=S)c1ccc2ncccc2c1", "OC(=Nc1ccc(Cl)cc1)c1ccccc1", "OC(=Nc1ccccc1)c1ccccc1", "NC(=O)CCCc1ccc(F)c(F)c1", "c1ccc2ncccc2c1", "O=C(N=C(O)S(=O)(=O)c1ccc(F)c(Br)c1)C(=O)c1ccc(F)c(F)c1", "C[C@@H]1C[NH2+]CCN(C(=O)Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)C1"], "t_gen": 1.296, "t_surrogate": 0.0, "t_oracle": 1.805, "t_ddpp": 5.14, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 2300, "wall_sec": 403.704, "elapsed_sec": 8.274}
+{"epoch": 46, "f_star": 0.11986121535301208, "n_oracle_calls": 1152, "epoch_fa_scores": [-2.0418269634246826, -0.24483297765254974, -1.9313331842422485, -0.782069742679596, -0.08023404330015182, -1.7649037837982178, 0.034204017370939255, -1.0132321119308472, -1.290610671043396, -1.7710134983062744, -1.7012144327163696, -0.8018801808357239, -1.8754252195358276, -2.216959238052368, -1.5892075300216675, -1.1228762865066528, -2.043943405151367, -0.6033462882041931, -0.5961666107177734, -1.3756476640701294, -1.8466687202453613, -0.7077633738517761, -1.6418116092681885, -0.7256938219070435], "epoch_fa_smiles": ["CC(C)C[SH](=O)=O", "CC(=O)N1CCC(N=C(O)C2=CC=C3C=C(Cl)C=CC(Cl)=CC=C2S3(=O)=O)CC1", "NS(=O)(=O)c1ccccc1", "C[C@@H]1CN(S(=O)(=O)C(C)(C)C)CCN1S(=O)(=O)c1cccc(Cl)c1", "O=S(=O)(N=C(O)c1ccc(Br)cc1C(O)=NC(O)=Nc1ccccc1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2ccccc2)cc1", "Cc1cc(Cl)cnc1N=C(O)c1nc(-c2ccncc2)nn1-c1ccc(Cl)cc1", "O=C(CCCc1cccc(Cl)c1)N1CCCC(S(=O)(=O)c2ccccc2)C1", "Fc1cccc(ON2CC[C@@H](c3ccc(Cl)cc3)C2)c1", "CS(=O)(=O)c1ccccc1Br", "CNC(=O)N1CC=C(c2ccccc2)CC1", "C[C@H](C(O)=NS(=O)(=O)c1ccc(Br)cc1)N1CCC(c2ccccc2)CC1", "O=[SH](=O)c1cccc(F)c1", "c1ccccc1", "O=S(=O)(c1cccc(Cl)c1)N1CCNCC1", "NC(=O)CC[NH+]1CCN(c2cnc3ccccc3n2)CC1", "Clc1ccccc1", "O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1", "O=C(CC(O)=Nc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(Cl)cc1", "O=S(=O)(c1ccc(Cl)cc1)c1cccc(Cl)c1", "Nc1cccc(S(=O)(=O)O)c1", "Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3nnc(C)n3C)CC2)cc1", "OC(=Nc1ccc(Cl)cc1)c1ccccc1", "O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 1.297, "t_surrogate": 0.0, "t_oracle": 1.76, "t_ddpp": 5.117, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 1175, "cumulative_ddpp_steps": 2350, "wall_sec": 411.908, "elapsed_sec": 8.204}
+{"epoch": 47, "f_star": 0.18171139061450958, "n_oracle_calls": 1176, "epoch_fa_scores": [-1.9792683124542236, -0.44876229763031006, -1.2249430418014526, -0.8944993615150452, -2.098661184310913, -0.7455471754074097, -0.989007830619812, -0.6552164554595947, -1.8714869022369385, -2.098660707473755, -1.8278377056121826, -2.098660945892334, -0.008592840284109116, -1.7022696733474731, -1.9795604944229126, -1.7026902437210083, -1.5879085063934326, -1.9263759851455688, -0.9552221298217773, -2.216959238052368, -1.8278354406356812, 0.18171139061450958, -1.806751012802124, -0.5913823843002319], "epoch_fa_smiles": ["O=[SH](=O)c1ccccc1", "CCC(N=C(O)N=C(O)N1CCC[C@@H](N=C(O)C2CCOCC2)C1)c1ccc(F)c(F)c1", "O=S(=O)(c1ccc(F)c(Br)c1)N1CCNCC1", "Cc1ccc(-c2sc3ncsc3c2[NH+]2CCOCC2)cc1", "Fc1ccccc1", "CC(N=C(O)C(O)CN=C(O)Cc1ccc(F)cc1)S(=O)(=O)c1cccc(Cl)c1", "O=S(=O)(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@H](c2ccc(F)c(F)c2)C1", "Clc1cccc(Cl)c1", "Fc1ccccc1", "NS(=O)(=O)c1ccc(F)cc1", "Fc1ccccc1", "Cc1nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc2ccccc12", "NS(=O)(=O)c1ccc(F)cc1F", "Clc1cccnn1", "O=[SH](=O)c1ccc(Cl)c(Cl)c1", "OC(=Nc1cccc(Br)c1)c1ccccc1", "c1ccc2ncccc2c1", "Nc1ccc(S(=O)(=O)NC(O)=NC2CC(c3cccc(F)c3)C2)cc1", "c1ccccc1", "NS(=O)(=O)c1ccc(F)cc1", "Clc1ccc(C(CCN=c2ncc3ccccc3[nH]2)c2nc3ccc(Cl)cc3s2)cc1", "Fc1cccc(-c2ccccc2)c1", "Cc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)N=C(O)c3cnc(Cl)[nH]3)CC2)cc1"], "t_gen": 1.293, "t_surrogate": 0.0, "t_oracle": 1.609, "t_ddpp": 4.935, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 24, "cumulative_diffusion_passes": 1200, "cumulative_ddpp_steps": 2400, "wall_sec": 419.773, "elapsed_sec": 7.864}
+{"epoch": 48, "f_star": 0.18171139061450958, "n_oracle_calls": 1201, "epoch_fa_scores": [-1.1006016731262207, -1.0416412353515625, -2.04394268989563, -2.216958999633789, -0.7562873363494873, -0.46749353408813477, -2.1972923278808594, -1.7987858057022095, -1.7667020559310913, -1.9554448127746582, -1.5645126104354858, 0.15699908137321472, -1.4333865642547607, -2.098661184310913, -1.9344170093536377, -1.211706519126892, -1.7538658380508423, -1.5356223583221436, -2.0855085849761963, -0.5115522146224976, -0.9130513668060303, -0.24232806265354156, -0.6529229283332825, 0.01821988821029663, -2.1280062198638916], "epoch_fa_smiles": ["CCC(O)=NC(C(=O)c1ccncc1)c1ccccc1Cl", "COC(=O)[C@@H]1CCN(C(=O)Cc2oc3ccccc3c2C)C1", "Clc1ccccc1", "c1ccccc1", "Cc1ccc(S(=O)(=O)N2CCN(C(O)=N[C@@H]3CCO[C@H](C)C3)CC2)cc1[N+](=O)[O-]", "O=S(=O)(N=S1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)c(Cl)c1", "c1ccncc1", "C=Cc1ccc(-c2ccccc2)cc1", "O=[SH](=O)c1ccc(Br)cc1", "Brc1ccccc1", "O=S(=O)(c1ccc(Cl)cc1)N1CCN(O)CC1", "CC(N=C(O)c1ccc([N+](=O)[O-])c(C(O)=Nc2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1", "NS(=O)(=O)c1cc(N2CCNCC2)ccc1F", "Fc1ccccc1", "c1ccc2[nH]nnc2c1", "Cc1cncc(S(=O)(=O)N2CCN(C(=O)Cc3ccco3)CC2)c1", "O=S(=O)(c1ccccc1)c1ccccc1", "OC(=Nc1ccccc1Cl)C1CCCNC1", "CN1CCNCC1", "O=C1c2ccccc2CN1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1", "O=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(Nc2cccnc2)C1", "NS(=O)(=O)c1cc(Cl)cc(NNC(O)=NC2CCN(c3ccc(F)c(F)c3)CC2)c1", "COc1ccc(C(O)=Nc2cnnc(S(=O)(=O)c3ccc(F)cc3)n2)cc1", "Cc1ccc(S(C)(=O)=O)cc1N=C(O)c1nn(-c2ccnc(Cl)c2)c2cccnc12", "Oc1ccccc1"], "t_gen": 1.298, "t_surrogate": 0.0, "t_oracle": 1.668, "t_ddpp": 4.877, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1225, "cumulative_ddpp_steps": 2450, "wall_sec": 427.646, "elapsed_sec": 7.873}
+{"epoch": 49, "f_star": 0.18171139061450958, "n_oracle_calls": 1226, "epoch_fa_scores": [-0.5483726263046265, -2.043943166732788, -0.6820144057273865, -1.926376223564148, -1.0599812269210815, -2.216959238052368, -1.5823094844818115, -0.10284043103456497, -0.15002481639385223, -1.598002314567566, -0.46181654930114746, -2.043943166732788, -1.5458712577819824, -0.3560788631439209, -0.1649555116891861, -1.192902684211731, -1.130253553390503, -1.9205509424209595, -1.9684972763061523, -0.6288636922836304, -0.37548935413360596, -1.7616010904312134, -1.9684950113296509, -1.6661312580108643, -1.398964285850525], "epoch_fa_smiles": ["O=S(=O)(Nc1ccc(N=C(O)[C@H]2CCCNC2)cc1Cl)c1cncc(Cl)c1", "Clc1ccccc1", "CCC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H]1C", "c1ccc2ncccc2c1", "O=S(=O)(c1cccc(F)c1)N1CCCOCC[C@@]12CCC[NH+]2C1CCOCC1", "c1ccccc1", "OC(Cc1ccc(Cl)cc1)=NCCc1ccccc1", "CN1C[C@H](N=C(O)N2CCN(S(=O)(=O)c3ccc(Cl)c(F)c3)CC2)c2ccccc21", "Cn1c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc2cc(Cl)ccc21", "NS(=O)(=O)c1cccc(C(O)=Nc2ccco2)c1", "CC1CCN(C(O)=Nc2cncc(Cl)c2)CCN1C(=O)Cc1ccc(F)cc1", "Clc1ccccc1", "Fc1ccc([C@@H]2CCNC2)cc1F", "CC1(c2ccc(F)cc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1", "O=C(N=C(O)N1N[C@@H](c2ccccc2)c2ccccc21)C(=O)c1ccc(Cl)c(Cl)c1", "Clc1cccc(-c2ncncc2-c2ccccc2)c1", "O=S(=O)(Nc1cccc([O-])c1)c1ccc(Cl)c(Cl)c1", "NS(=O)(=O)c1ccccc1", "Fc1ccccc1F", "C[C@]1(c2ccncc2)CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1=O", "Cc1ccc(C(=O)N2CCCCC3CCCCN3S(=O)(=O)c3ccccc32)cc1", "Clc1ccc(-c2nnco2)cc1", "Fc1ccccc1F", "Cc1ccc(S(=O)(=O)N2CCCCC2)cc1", "O=S(=O)(c1ccc(F)c(F)c1)N1CCCCC1"], "t_gen": 1.302, "t_surrogate": 0.0, "t_oracle": 2.032, "t_ddpp": 4.73, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 25, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 435.741, "elapsed_sec": 8.095}