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beam_fa_s42/results.json

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+{
+  "method": "beam_fa",
+  "best_fa": 0.12189707905054092,
+  "total_oracle_calls": 45965,
+  "wall_sec": 7279.086144685745,
+  "seed": 42
+}

ddpp_beam_cvar_s2/results.json

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+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.3027082681655884,
+  "top10_mean": 0.2714170217514038,
+  "total_calls": 52672,
+  "wall_sec": 7601.942741632462,
+  "seed": 2,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_tweedie_s0/results.json

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+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.8586464524269104,
+  "top10_mean": 0.1375004256144166,
+  "total_calls": 60288,
+  "wall_sec": 7301.8247628211975,
+  "seed": 0,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_tweedie_s3/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": -0.014560689218342304,
+  "top10_mean": -0.020054852683097125,
+  "total_calls": 78912,
+  "wall_sec": 7705.165414810181,
+  "seed": 3,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_lb_cvar_expA_s1/results.json

@@ -0,0 +1,12 @@
+{
+  "best_fa": 0.2877045273780823,
+  "best_smiles": "CC(C)N1CCN(N=C(O)c2cccc(Cl)c2N=C(O)c2ccc(Cl)c(Cl)c2)C1=O",
+  "top10_mean_fa": -0.8802189370146906,
+  "collection_best_fa": -0.18004333972930908,
+  "n_collected": 18665,
+  "n_final": 1000,
+  "total_oracle_calls": 19665,
+  "tau_cvar": -0.9754341840744019,
+  "n_top20pct": 3733,
+  "wall_sec": 5554.353814840317
+}

ddpp_lb_nocvar_expA_s0/results.json

@@ -0,0 +1,12 @@
+{
+  "method": "ddpp_lb_nocvar",
+  "best_fa": -Infinity,
+  "top10_mean": NaN,
+  "collection_best_fa": -0.04186682403087616,
+  "n_collected": 18414,
+  "n_final": 0,
+  "total_oracle_calls": 18414,
+  "ddpp_steps": 43800,
+  "top_smiles": [],
+  "top_scores": []
+}

ddpp_mcts_cvar_s3/results.json

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+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": 0.859262228012085,
+  "top10_mean": 0.4817445605993271,
+  "total_calls": 22816,
+  "wall_sec": 7214.328430175781,
+  "seed": 3,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_mcts_cvar_tweedie_s0/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": -0.37834280729293823,
+  "top10_mean": -0.5555117189884186,
+  "total_calls": 44020,
+  "wall_sec": 7237.7981133461,
+  "seed": 0,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_mcts_cvar_tweedie_s42/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": -1.0820177793502808,
+  "top10_mean": -1.1591047406196595,
+  "total_calls": 46128,
+  "wall_sec": 7201.524304389954,
+  "seed": 42,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_nocvar_s0/results.jsonl

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+{"oracle_budget": 600, "variant": "no_cvar", "cvar_top_frac": null, "n_train_steps": 1200, "best_fa": -0.1843205690383911, "top10_mean": -0.3914289325475693, "n_generated": 45180, "infer_sec": 7137.07134103775}

ddpp_nocvar_s0/summary.json

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+[
+  {
+    "oracle_budget": 600,
+    "variant": "no_cvar",
+    "cvar_top_frac": null,
+    "n_train_steps": 1200,
+    "best_fa": -0.1843205690383911,
+    "top10_mean": -0.3914289325475693,
+    "n_generated": 45180,
+    "infer_sec": 7137.07134103775
+  }
+]

ddpp_ns_llada4_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.22015933692455292,
+  "top10_mean": -0.021340444777160884,
+  "total_calls": 5414,
+  "wall_sec": 7200.28794503212,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada8_s1/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.04303080961108208,
+  "top10_mean": -0.26753027401864526,
+  "total_calls": 2286,
+  "wall_sec": 7201.116704463959,
+  "seed": 1,
+  "tau_mode": "cvar"
+}

ddpp_ns_rough_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.9735723733901978,
+  "top10_mean": 1.6489148616790772,
+  "total_calls": 8376,
+  "wall_sec": 7200.4852793216705,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_anneal_s2/results.json

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+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 1.6273212432861328,
+  "top10_mean": 0.6621213376522064,
+  "total_calls": 16217,
+  "wall_sec": 7201.239451408386,
+  "seed": 2,
+  "tau_mode": "anneal"
+}

ddpp_online_anneal_v2_s1/results.json

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+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 0.6664363145828247,
+  "top10_mean": 0.5069429010152817,
+  "total_calls": 16067,
+  "wall_sec": 7200.700072050095,
+  "seed": 1,
+  "tau_mode": "anneal"
+}

ddpp_online_cvar_anneal_pri1k_s0/results.json

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+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 0.5531227588653564,
+  "top10_mean": 0.12688272222876548,
+  "total_calls": 22527,
+  "wall_sec": 36000.11248397827,
+  "seed": 0,
+  "tau_mode": "anneal"
+}

ddpp_online_cvar_expA_fresh05_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.798964023590088,
+  "top10_mean": 1.3397720217704774,
+  "total_calls": 10861,
+  "wall_sec": 7200.9773671627045,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_fresh75_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.9420355558395386,
+  "top10_mean": 1.0750059127807616,
+  "total_calls": 19092,
+  "wall_sec": 7200.942222595215,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_nocvar_expA_s2/results.json

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+{
+  "method": "ddpp_online_nocvar",
+  "oracle": "fa",
+  "best_score": 1.1542572975158691,
+  "top10_mean": 0.3305572152137756,
+  "total_calls": 8253,
+  "wall_sec": 7214.150705337524,
+  "seed": 2,
+  "tau_mode": "none"
+}