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ddpp_beam_cvar_tweedie_s42/results.json

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+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.4223954975605011,
+  "top10_mean": 0.19163968823850155,
+  "total_calls": 42624,
+  "wall_sec": 7444.822806835175,
+  "seed": 42,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_ns_llada1_s2/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.28207558393478394,
+  "top10_mean": -0.15812881365418435,
+  "total_calls": 3413,
+  "wall_sec": 7200.946395397186,
+  "seed": 2,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada1_s42/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": -0.05641096457839012,
+  "top10_mean": -0.24122168831527233,
+  "total_calls": 1989,
+  "wall_sec": 7201.03400850296,
+  "seed": 42,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada8_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.28109586238861084,
+  "top10_mean": -0.03315966185182333,
+  "total_calls": 7437,
+  "wall_sec": 7200.140880823135,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_expA_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 1.5954185724258423,
+  "top10_mean": 1.4033107995986938,
+  "total_calls": 7390,
+  "wall_sec": 36000.79722046852,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_floor1_s0/results.json

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+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.15709781646728516,
+  "top10_mean": -0.015131307765841484,
+  "total_calls": 25793,
+  "wall_sec": 36000.91767215729,
+  "seed": 0,
+  "tau_mode": "cvar"
+}

ddpp_online_cvar_s2/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.9865943193435669,
+  "top10_mean": 0.6310565829277038,
+  "total_calls": 18409,
+  "wall_sec": 7200.521152019501,
+  "seed": 2,
+  "tau_mode": "cvar"
+}

ddpp_online_nocvar_expA_s3/results.json

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+{
+  "method": "ddpp_online_nocvar",
+  "oracle": "fa",
+  "best_score": 0.9682976603507996,
+  "top10_mean": 0.47248551845550535,
+  "total_calls": 7611,
+  "wall_sec": 7216.34196639061,
+  "seed": 3,
+  "tau_mode": "none"
+}

ddpp_online_nocvar_nobuf_s0/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_nocvar",
+  "oracle": "fa",
+  "best_score": 0.20069770514965057,
+  "top10_mean": -0.07027816399931908,
+  "total_calls": 17852,
+  "wall_sec": 7200.439096689224,
+  "seed": 0,
+  "tau_mode": "none"
+}

ddpp_online_nocvar_s0/results.json

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+{
+  "method": "ddpp_online_nocvar",
+  "oracle": "fa",
+  "best_score": 0.17567633092403412,
+  "top10_mean": -0.11564754843711852,
+  "total_calls": 12353,
+  "wall_sec": 7201.028602838516,
+  "seed": 0,
+  "tau_mode": "none"
+}

expA_pen5_anneal_fa_s0/results.json

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+{
+  "method": "ddpp_online_anneal",
+  "oracle": "fa",
+  "best_score": 0.9127438068389893,
+  "top10_mean": 0.4963571459054947,
+  "total_calls": 10286,
+  "wall_sec": 18000.19669675827,
+  "seed": 0,
+  "tau_mode": "anneal"
+}

vidd_nothomp_s3/config.json

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+{
+  "model_path": "model_v2.ckpt",
+  "oracle": "fa",
+  "output_dir": "outputs/five_seed/vidd_nothomp_s3",
+  "gpu": 1,
+  "seed": 3,
+  "num_steps": 10000,
+  "wall_budget_sec": 7200.0,
+  "max_oracle_calls": null,
+  "lr": 1e-05,
+  "batch_size": 16,
+  "replay_buffer_size": 10000,
+  "ema_decay": 0.9999,
+  "min_add_len": 60,
+  "softmax_temp": 0.8,
+  "randomness": 0.5,
+  "loss_func": "rw_mle",
+  "teacher_alpha": 1.0,
+  "reward_norm": "top_k",
+  "reward_norm_top_k": 10,
+  "gkd_lmbda": 0.1,
+  "use_schedule_rollin": false,
+  "schedule_max_step": 1000,
+  "old_roll_in": true,
+  "target_update_interval": 20,
+  "timesteps_per_epoch": 4,
+  "grad_clip": 1.0,
+  "ratio_clip": 0.0001,
+  "num_eval_samples": 100,
+  "fa_checkpoint": "FlashAffinity/checkpoints/value_1.ckpt",
+  "protein_pdb": "FlashAffinity/data/protein_test/pdb/2VT4.pdb",
+  "protein_repr": "FlashAffinity/data/protein_test/repr/esm3.lmdb",
+  "protein_id": "2VT4",
+  "boltz_cache": "/home/ariel/.boltz",
+  "diffusion_samples": 4,
+  "tau_mode": "cvar",
+  "tau_quantile": 0.8,
+  "exploration_approach": "A",
+  "exploration_gamma": 1.0,
+  "invalid_penalty": -5.0,
+  "buffer_size": null
+}

vidd_nothomp_s3/results.json

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+{
+  "method": "vidd_rw_mle",
+  "family": "vidd",
+  "loss_func": "rw_mle",
+  "teacher_alpha": 1.0,
+  "gkd_lmbda": 0.1,
+  "reward_norm": "top_k",
+  "target_update_interval": 20,
+  "timesteps_per_epoch": 4,
+  "oracle": "fa",
+  "best_score": -0.39240455627441406,
+  "top10_mean": -0.6147967010736466,
+  "best_smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1",
+  "n_valid_final": 100,
+  "total_oracle_calls": 16721,
+  "training_wall_sec": 6196.250787496567,
+  "total_wall_sec": 6211.479952335358,
+  "global_step": 10000,
+  "seed": 3
+}