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beam_fa_s3/results.json

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+{
+  "method": "beam_fa",
+  "best_fa": 0.14743909239768982,
+  "total_oracle_calls": 50005,
+  "wall_sec": 7242.218780994415,
+  "seed": 3
+}

beam_fa_tweedie_s0/results.json

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+{
+  "method": "beam_fa",
+  "best_fa": -0.14103354513645172,
+  "total_oracle_calls": 62144,
+  "wall_sec": 7206.433374166489,
+  "seed": 0
+}

ddpp_cvar_s2/results.jsonl

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+{"oracle_budget": 600, "variant": "cvar", "cvar_top_frac": 0.2, "n_train_steps": 1200, "best_fa": 0.2777736783027649, "top10_mean": 0.06390976533293724, "n_generated": 35115, "infer_sec": 7140.150672912598}

ddpp_cvar_s3/results.jsonl

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+{"oracle_budget": 600, "variant": "cvar", "cvar_top_frac": 0.2, "n_train_steps": 1200, "best_fa": 0.2747690677642822, "top10_mean": -0.06347510889172554, "n_generated": 32442, "infer_sec": 7128.154457092285}

ddpp_cvar_s3/summary.json

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+[
+  {
+    "oracle_budget": 600,
+    "variant": "cvar",
+    "cvar_top_frac": 0.2,
+    "n_train_steps": 1200,
+    "best_fa": 0.2747690677642822,
+    "top10_mean": -0.06347510889172554,
+    "n_generated": 32442,
+    "infer_sec": 7128.154457092285
+  }
+]

ddpp_lb_cvar_expA_s3/results.json

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+{
+  "best_fa": 0.44615834951400757,
+  "best_smiles": "CC1(C)CCCCN1S(=O)(=O)N1CN=C(c2ccc(Cl)c(Cl)c2Cl)c2ccccc21",
+  "top10_mean_fa": -0.6652165212188706,
+  "collection_best_fa": -0.026287633925676346,
+  "n_collected": 20706,
+  "n_final": 1000,
+  "total_oracle_calls": 21706,
+  "tau_cvar": -0.9755762219429016,
+  "n_top20pct": 4142,
+  "wall_sec": 5623.969891548157
+}

ddpp_lb_cvar_expA_s42/results.json

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+{
+  "best_fa": -0.8573520183563232,
+  "best_smiles": "Cc1cc(F)c(F)cc1N=C(O)c1ccc(F)cc1",
+  "top10_mean_fa": -1.6846527379067218,
+  "collection_best_fa": -0.20658349990844727,
+  "n_collected": 18549,
+  "n_final": 611,
+  "total_oracle_calls": 19160,
+  "tau_cvar": -0.9788904190063477,
+  "n_top20pct": 3710,
+  "wall_sec": 7245.259987831116
+}

ddpp_mcts_cvar_s0/results.json

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+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": 0.6292111277580261,
+  "top10_mean": 0.44793667197227477,
+  "total_calls": 20708,
+  "wall_sec": 7239.2590091228485,
+  "seed": 0,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_mcts_cvar_s1/results.json

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+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": 1.5077911615371704,
+  "top10_mean": 0.6509170889854431,
+  "total_calls": 23436,
+  "wall_sec": 7218.79806137085,
+  "seed": 1,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_mcts_cvar_s2/results.json

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+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": 0.9744882583618164,
+  "top10_mean": 0.40167840123176574,
+  "total_calls": 19096,
+  "wall_sec": 7202.830886602402,
+  "seed": 2,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_nocvar_s2/results.jsonl

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+{"oracle_budget": 600, "variant": "no_cvar", "cvar_top_frac": null, "n_train_steps": 1200, "best_fa": 0.21603301167488098, "top10_mean": -0.2867785133421421, "n_generated": 33751, "infer_sec": 7086.011516332626}

ddpp_nocvar_s2/summary.json

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+[
+  {
+    "oracle_budget": 600,
+    "variant": "no_cvar",
+    "cvar_top_frac": null,
+    "n_train_steps": 1200,
+    "best_fa": 0.21603301167488098,
+    "top10_mean": -0.2867785133421421,
+    "n_generated": 33751,
+    "infer_sec": 7086.011516332626
+  }
+]

ddpp_ns_llada16_s1/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.08963717520236969,
+  "top10_mean": -0.16143082976341247,
+  "total_calls": 6087,
+  "wall_sec": 7201.355787754059,
+  "seed": 1,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada16_s2/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.07920338213443756,
+  "top10_mean": -0.129908499866724,
+  "total_calls": 5646,
+  "wall_sec": 7200.386164188385,
+  "seed": 2,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada4_s1/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.10156426578760147,
+  "top10_mean": -0.2612209811806679,
+  "total_calls": 2565,
+  "wall_sec": 7200.752883195877,
+  "seed": 1,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada4_s42/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.2633080780506134,
+  "top10_mean": 0.07458180787507444,
+  "total_calls": 5898,
+  "wall_sec": 7201.010725736618,
+  "seed": 42,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada8_s3/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.0563029870390892,
+  "top10_mean": -0.07172128185629845,
+  "total_calls": 5718,
+  "wall_sec": 7200.917280673981,
+  "seed": 3,
+  "tau_mode": "cvar"
+}

ddpp_online_anneal_v2_s3/results.json

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+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 1.2190824747085571,
+  "top10_mean": 0.41213795393705366,
+  "total_calls": 14226,
+  "wall_sec": 7200.271230697632,
+  "seed": 3,
+  "tau_mode": "anneal"
+}