Add files using upload-large-folder tool

.gitattributes

@@ -33,3 +33,19 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+thompson_expA_noexpA_s4/results.json filter=lfs diff=lfs merge=lfs -text
+dfkc_fa_s42/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_tweedie_s2/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+thompson_expA_noexpA_s3/results.json filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_s3/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_tweedie_s3/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_tweedie_s0/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+dfkc_fa_s3/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+dfkc_fa_s1/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+thompson_expA_noexpA_s1/results.json filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_s1/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+thompson_expA_noexpA_s2/results.json filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_s0/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_s2/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text
+thompson_expA_noexpA_s0/results.json filter=lfs diff=lfs merge=lfs -text
+ddpp_beam_cvar_s42/oracle_timeline.jsonl filter=lfs diff=lfs merge=lfs -text

beam_fa_s1/results.json

@@ -0,0 +1,7 @@
+{
+  "method": "beam_fa",
+  "best_fa": 0.17066200077533722,
+  "total_oracle_calls": 42972,
+  "wall_sec": 8717.982857704163,
+  "seed": 1
+}

beam_fa_tweedie_s2/results.json

@@ -0,0 +1,7 @@
+{
+  "method": "beam_fa",
+  "best_fa": 0.06681051850318909,
+  "total_oracle_calls": 40470,
+  "wall_sec": 7209.680450677872,
+  "seed": 2
+}

beam_fa_tweedie_s42/results.json

@@ -0,0 +1,7 @@
+{
+  "method": "beam_fa",
+  "best_fa": -0.19926436245441437,
+  "total_oracle_calls": 55043,
+  "wall_sec": 7267.753432512283,
+  "seed": 42
+}

ddpp_beam_cvar_s0/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fd70058f4424aa019db435a1b741d19f7c53770dd75e543d833ffc9b74d4107e
+size 21307049

ddpp_beam_cvar_s0/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.1912163496017456,
+  "top10_mean": 0.14596182033419608,
+  "total_calls": 36672,
+  "wall_sec": 7326.561779975891,
+  "seed": 0,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_s1/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:df5a9d74f688950414dd24dc97616e7986ff6b68c9e281c91e8d63fd55fab83c
+size 25178016

ddpp_beam_cvar_s2/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e958602a223b0fbd167e820eae195b8815014ef29a23bcb719e451595e6c4492
+size 32367020

ddpp_beam_cvar_s3/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:41fd6f7e424d1c0b60213ff5f6233b95b60f67ed8402883a32758d2727a60dee
+size 26194178

ddpp_beam_cvar_s3/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.2198028415441513,
+  "top10_mean": 0.18214203119277955,
+  "total_calls": 59712,
+  "wall_sec": 7405.288043022156,
+  "seed": 3,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_s42/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:caa9eb6a70d6c9a4935e04213b21bf0f188b6aa7024cddf793e14e0ea861acbe
+size 22189468

ddpp_beam_cvar_s42/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.44315075874328613,
+  "top10_mean": 0.33176606595516206,
+  "total_calls": 54144,
+  "wall_sec": 7342.808431148529,
+  "seed": 42,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_tweedie_s0/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ae039bf5d82439f65e1aafcf99546fea855f247f368446c781aaf5d745ca3dd0
+size 10694875

ddpp_beam_cvar_tweedie_s1/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_beam_cvar",
+  "oracle": "fa",
+  "best_score": 0.3488527834415436,
+  "top10_mean": -0.06728379428386688,
+  "total_calls": 56192,
+  "wall_sec": 7547.74938416481,
+  "seed": 1,
+  "tau_mode": "cvar",
+  "search": "beam"
+}

ddpp_beam_cvar_tweedie_s2/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:70da9a1d315a6557f0a248519032c3fcc572b3c1d0f72b33e73bdeb25edc6166
+size 12493314

ddpp_beam_cvar_tweedie_s3/oracle_timeline.jsonl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:010f871a921430b5aa532f0ca39b52cba089dfa2dfc76e9a5d11d13421a4132d
+size 14179993

ddpp_cvar_s0/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "cvar", "cvar_top_frac": 0.2, "n_train_steps": 1200, "best_fa": 0.2621217966079712, "top10_mean": 0.013936083763837814, "n_generated": 33080, "infer_sec": 7136.726332187653}

ddpp_cvar_s0/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "oracle_budget": 600,
+    "variant": "cvar",
+    "cvar_top_frac": 0.2,
+    "n_train_steps": 1200,
+    "best_fa": 0.2621217966079712,
+    "top10_mean": 0.013936083763837814,
+    "n_generated": 33080,
+    "infer_sec": 7136.726332187653
+  }
+]

ddpp_cvar_s1/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "cvar", "cvar_top_frac": 0.2, "n_train_steps": 1200, "best_fa": 0.17981667816638947, "top10_mean": 0.0831446646247059, "n_generated": 41540, "infer_sec": 7134.822993278503}

ddpp_cvar_s1/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "oracle_budget": 600,
+    "variant": "cvar",
+    "cvar_top_frac": 0.2,
+    "n_train_steps": 1200,
+    "best_fa": 0.17981667816638947,
+    "top10_mean": 0.0831446646247059,
+    "n_generated": 41540,
+    "infer_sec": 7134.822993278503
+  }
+]

ddpp_cvar_s2/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "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_s42/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "cvar", "cvar_top_frac": 0.2, "n_train_steps": 1200, "best_fa": 0.7571398019790649, "top10_mean": 0.1431797230616212, "n_generated": 37801, "infer_sec": 7129.643440246582}

ddpp_cvar_s42/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "oracle_budget": 600,
+    "variant": "cvar",
+    "cvar_top_frac": 0.2,
+    "n_train_steps": 1200,
+    "best_fa": 0.7571398019790649,
+    "top10_mean": 0.1431797230616212,
+    "n_generated": 37801,
+    "infer_sec": 7129.643440246582
+  }
+]

ddpp_lb_cvar_expA_s0/results.json

@@ -0,0 +1,12 @@
+{
+  "best_fa": -1.1542892456054688,
+  "best_smiles": "CCCCC1=C2C=CC=CC=CC(CCC3=C(CC)CCCC=CC=CC(=O)O3)(C2)C1",
+  "top10_mean_fa": -1.6784667109741884,
+  "collection_best_fa": -0.04186689108610153,
+  "n_collected": 21223,
+  "n_final": 681,
+  "total_oracle_calls": 21904,
+  "tau_cvar": -0.9740261316299437,
+  "n_top20pct": 4245,
+  "wall_sec": 7336.208169460297
+}

ddpp_mcts_cvar_tweedie_s1/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": -0.4570888578891754,
+  "top10_mean": -0.9223133593797683,
+  "total_calls": 47740,
+  "wall_sec": 7209.626838684082,
+  "seed": 1,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_mcts_cvar_tweedie_s2/results.json

@@ -0,0 +1,11 @@
+{
+  "method": "ddpp_mcts_cvar",
+  "oracle": "fa",
+  "best_score": -1.0631414651870728,
+  "top10_mean": -1.1843133568763733,
+  "total_calls": 37944,
+  "wall_sec": 7206.598046302795,
+  "seed": 2,
+  "tau_mode": "cvar",
+  "search": "mcts"
+}

ddpp_nocvar_s1/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "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_s42/results.jsonl

@@ -0,0 +1 @@
+{"oracle_budget": 600, "variant": "no_cvar", "cvar_top_frac": null, "n_train_steps": 1200, "best_fa": -0.1758609116077423, "top10_mean": -0.32739566564559935, "n_generated": 41703, "infer_sec": 7129.005348920822}

ddpp_nocvar_s42/summary.json

@@ -0,0 +1,12 @@
+[
+  {
+    "oracle_budget": 600,
+    "variant": "no_cvar",
+    "cvar_top_frac": null,
+    "n_train_steps": 1200,
+    "best_fa": -0.1758609116077423,
+    "top10_mean": -0.32739566564559935,
+    "n_generated": 41703,
+    "infer_sec": 7129.005348920822
+  }
+]

ddpp_ns_llada1_s1/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.2978472113609314,
+  "top10_mean": -0.03511668916326016,
+  "total_calls": 6696,
+  "wall_sec": 7200.166979074478,
+  "seed": 1,
+  "tau_mode": "cvar"
+}

ddpp_ns_llada4_s2/results.json

@@ -0,0 +1,10 @@
+{
+  "method": "ddpp_online_cvar",
+  "oracle": "fa",
+  "best_score": 0.08690256625413895,
+  "top10_mean": -0.09289181567728519,
+  "total_calls": 7938,
+  "wall_sec": 7202.526597261429,
+  "seed": 2,
+  "tau_mode": "cvar"
+}