lamalab-org · AdrianM0 · Jun 1, 2026 · Jun 9, 2026 · Jun 9, 2026 · Jun 19, 2026
diff --git a/eval_failures/pubchem/all_failures.csv b/eval_failures/pubchem/all_failures.csv
diff --git a/eval_failures/pubchem/failures_seed_17.csv b/eval_failures/pubchem/failures_seed_17.csv
diff --git a/eval_failures/pubchem/failures_seed_42.csv b/eval_failures/pubchem/failures_seed_42.csv
diff --git a/eval_failures/pubchem/failures_seed_5.csv b/eval_failures/pubchem/failures_seed_5.csv
diff --git a/eval_failures/pubchem/failures_seed_63.csv b/eval_failures/pubchem/failures_seed_63.csv
diff --git a/eval_failures/pubchem/failures_seed_87.csv b/eval_failures/pubchem/failures_seed_87.csv
diff --git a/eval_failures/pubchem/summary.csv b/eval_failures/pubchem/summary.csv
@@ -0,0 +1,6 @@
+seed,n,matches,failures,accuracy,no name generated,opsin smiles mismatch,opsin - name is not recognized
+42,100000,98906,1094,0.98906,139,522,433
+17,100000,98858,1142,0.98858,149,553,440
+87,100000,98951,1049,0.98951,129,519,401
+5,100000,98921,1079,0.98921,158,501,420
+63,100000,98920,1080,0.9892,138,531,411
diff --git a/eval_failures/zinc22/all_failures.csv b/eval_failures/zinc22/all_failures.csv
diff --git a/eval_failures/zinc22/failures_seed_17.csv b/eval_failures/zinc22/failures_seed_17.csv
diff --git a/eval_failures/zinc22/failures_seed_42.csv b/eval_failures/zinc22/failures_seed_42.csv
diff --git a/eval_failures/zinc22/failures_seed_5.csv b/eval_failures/zinc22/failures_seed_5.csv
diff --git a/eval_failures/zinc22/failures_seed_63.csv b/eval_failures/zinc22/failures_seed_63.csv
diff --git a/eval_failures/zinc22/failures_seed_87.csv b/eval_failures/zinc22/failures_seed_87.csv
diff --git a/eval_failures/zinc22/summary.csv b/eval_failures/zinc22/summary.csv
@@ -0,0 +1,6 @@
+seed,n,matches,failures,accuracy,candidate_pool_size,parquet_batches_read,parquet_files_read,no name generated,opsin smiles mismatch,opsin - name is not recognized
+42,100000,96558,3442,0.96558,200000,1,1,0,1299,2143
+17,100000,96510,3490,0.9651,200000,1,1,0,1293,2197
+87,100000,96543,3457,0.96543,200000,1,1,0,1271,2186
+5,100000,96396,3604,0.96396,200000,1,1,0,1280,2324
+63,100000,96470,3530,0.9647,200000,1,1,0,1308,2222
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed17_100000_input.jsonl b/evals/pubchem_stout_5x100k/pubchem_seed17_100000_input.jsonl
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed17_100000_opsin_summary.json b/evals/pubchem_stout_5x100k/pubchem_seed17_100000_opsin_summary.json
@@ -0,0 +1,14 @@
+{
+  "rows": 100000,
+  "original_valid": 100000,
+  "opsin_nonempty": 83095,
+  "opsin_valid": 83080,
+  "matches": 42058,
+  "failures": 57942,
+  "accuracy": 42.058,
+  "elapsed_seconds": 16.041108063887805,
+  "rows_per_second": 6233.983313479624,
+  "workers": 8,
+  "chunk_size": 2000,
+  "failures_csv": "evals/pubchem_stout_5x100k/pubchem_seed17_100000_stout_opsin_failures.csv"
+}
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed42_100000_input.jsonl b/evals/pubchem_stout_5x100k/pubchem_seed42_100000_input.jsonl
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed42_100000_opsin_summary.json b/evals/pubchem_stout_5x100k/pubchem_seed42_100000_opsin_summary.json
@@ -0,0 +1,14 @@
+{
+  "rows": 100000,
+  "original_valid": 100000,
+  "opsin_nonempty": 83140,
+  "opsin_valid": 83131,
+  "matches": 42299,
+  "failures": 57701,
+  "accuracy": 42.299,
+  "elapsed_seconds": 17.07696697115898,
+  "rows_per_second": 5855.840804101127,
+  "workers": 8,
+  "chunk_size": 2000,
+  "failures_csv": "evals/pubchem_stout_5x100k/pubchem_seed42_100000_stout_opsin_failures.csv"
+}
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed5_100000_input.jsonl b/evals/pubchem_stout_5x100k/pubchem_seed5_100000_input.jsonl
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed5_100000_opsin_summary.json b/evals/pubchem_stout_5x100k/pubchem_seed5_100000_opsin_summary.json
@@ -0,0 +1,14 @@
+{
+  "rows": 100000,
+  "original_valid": 100000,
+  "opsin_nonempty": 83058,
+  "opsin_valid": 83048,
+  "matches": 41984,
+  "failures": 58016,
+  "accuracy": 41.984,
+  "elapsed_seconds": 16.34588707704097,
+  "rows_per_second": 6117.746900408821,
+  "workers": 8,
+  "chunk_size": 2000,
+  "failures_csv": "evals/pubchem_stout_5x100k/pubchem_seed5_100000_stout_opsin_failures.csv"
+}
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed63_100000_input.jsonl b/evals/pubchem_stout_5x100k/pubchem_seed63_100000_input.jsonl
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed63_100000_opsin_summary.json b/evals/pubchem_stout_5x100k/pubchem_seed63_100000_opsin_summary.json
@@ -0,0 +1,14 @@
+{
+  "rows": 100000,
+  "original_valid": 100000,
+  "opsin_nonempty": 83147,
+  "opsin_valid": 83136,
+  "matches": 42120,
+  "failures": 57880,
+  "accuracy": 42.120000000000005,
+  "elapsed_seconds": 16.571019630879164,
+  "rows_per_second": 6034.631677923767,
+  "workers": 8,
+  "chunk_size": 2000,
+  "failures_csv": "evals/pubchem_stout_5x100k/pubchem_seed63_100000_stout_opsin_failures.csv"
+}
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed87_100000_input.jsonl b/evals/pubchem_stout_5x100k/pubchem_seed87_100000_input.jsonl
diff --git a/evals/pubchem_stout_5x100k/pubchem_seed87_100000_opsin_summary.json b/evals/pubchem_stout_5x100k/pubchem_seed87_100000_opsin_summary.json
@@ -0,0 +1,14 @@
+{
+  "rows": 100000,
+  "original_valid": 100000,
+  "opsin_nonempty": 83201,
+  "opsin_valid": 83191,
+  "matches": 42081,
+  "failures": 57919,
+  "accuracy": 42.081,
+  "elapsed_seconds": 16.47891587810591,
+  "rows_per_second": 6068.360366646524,
+  "workers": 8,
+  "chunk_size": 2000,
+  "failures_csv": "evals/pubchem_stout_5x100k/pubchem_seed87_100000_stout_opsin_failures.csv"
+}
diff --git a/evals/qm9_stout_all.json b/evals/qm9_stout_all.json
diff --git a/evals/stout.csv b/evals/stout.csv