Publish context-conditioned molecule transfer v10_3 BBB_Martins

README.md

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+---
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: train/data.parquet
+  - split: validation_ranking
+    path: validation_ranking/data.parquet
+  - split: test_ranking
+    path: test_ranking/data.parquet
+---
+# BBB_Martins context-conditioned molecule transfer V10.3
+
+This release preserves its direct panels and appends training-only, parent-rendered V26 continuous record-level transfer pairs. Query values remain hidden from prompts.
+
+- Train rows: 291,350
+- Validation rows: 30,393
+- Test rows: 30,083

manifest.json

@@ -0,0 +1,130 @@
+{
+  "arrow_schema": "prompt: string\ncompletion: string\nsplit: string\npair_id: string\nranking_query_id: string\nranking_member_index: int64\nranking_candidate_row_count: int64\nranking_candidate_parent_count: int64\nretrieval_parent_rank: int64\nretrieval_parent_context_index: int64\nretrieval_parent_context_count: int64\ntask_id: string\nsource_id: string\nretrieval_strategy: string\nquery_record_id: string\nretrieval_record_id: string\nquery_benchmark_row_id: string\nretrieval_benchmark_row_id: string\nquery_molecule_identity_key: string\nretrieval_molecule_identity_key: string\nquery_smiles: string\nretrieval_smiles: string\nquery_condition_group: string\nretrieval_condition_group: string\nquery_condition_scope: string\nretrieval_condition_scope: string\nquery_condition_atoms: list<element: string>\n  child 0, element: string\nretrieval_condition_atoms: list<element: string>\n  child 0, element: string\ncandidate_context_relation: string\nquery_source_record_count: int64\nretrieval_source_record_count: int64\nquery_agreement_fraction: double\nretrieval_agreement_fraction: double\nquery_gold_Y: int64\nretrieval_gold_Y: int64\nranking_balance_label: string\nquery_geometry_value: double\nretrieval_geometry_value: double\nabsolute_geometry_difference: double\ncalibration_sample_standard_deviation: double\ntarget_distribution: struct<nontransfer: double, transfer: double>\n  child 0, nontransfer: double\n  child 1, transfer: double\ncanonical_endpoint_key: string\nassay_concept: string\nmeasurement_kind: string\nmetadata: struct<calibration_sha256: string, groups: struct<assay_concept: string, measurement_kind: string, q (... 339 chars omitted)\n  child 0, calibration_sha256: string\n  child 1, groups: struct<assay_concept: string, measurement_kind: string, query_condition_group: string, query_conditi (... 190 chars omitted)\n      child 0, assay_concept: string\n      child 1, measurement_kind: string\n      child 2, query_condition_group: string\n      child 3, query_condition_scope: string\n      child 4, retrieval_strategy: string\n      child 5, source_id: string\n      child 6, task_id: string\n      child 7, evaluation_regime: string\n      child 8, evaluation_regime_source: string\n      child 9, level: string\n      child 10, evaluation_regime_level: string\n  child 2, soft_targets: struct<(A): double, (B): double>\n      child 0, (A): double\n      child 1, (B): double\n  child 3, source_snapshot_sha256: string\n  child 4, target_contract: string\nabsolute_canonical_value_difference: double\nstandardized_canonical_value_difference: double\nsd_logistic_similarity: double\ntarget_train_sample_standard_deviation: double\ntarget_a: double\ntarget_b: double\nlabel_mode: string\nbinary_label: int64\nis_decisive: bool\nmorgan_tanimoto_similarity: double\ngraph_a_position: int64\ngraph_b_position: int64\ngraph_offset: int64\nrepresentation: string\npair_bucket_key: string\nquery_parent_id: string\nretrieval_parent_id: string\nquery_scaffold: string\nretrieval_scaffold: string\nquery_evidence: struct<aggregation_method: string, display_measurement_text: string, display_unit_text: string, disp (... 184 chars omitted)\n  child 0, aggregation_method: string\n  child 1, display_measurement_text: string\n  child 2, display_unit_text: string\n  child 3, display_transform_id: string\n  child 4, source_record_count: int64\n  child 5, deduplicated_source_record_count: int64\n  child 6, aggregate_min: double\n  child 7, aggregate_max: double\n  child 8, aggregate_q1: double\n  child 9, aggregate_q3: double\nretrieval_evidence: struct<aggregation_method: string, display_measurement_text: string, display_unit_text: string, disp (... 184 chars omitted)\n  child 0, aggregation_method: string\n  child 1, display_measurement_text: string\n  child 2, display_unit_text: string\n  child 3, display_transform_id: string\n  child 4, source_record_count: int64\n  child 5, deduplicated_source_record_count: int64\n  child 6, aggregate_min: double\n  child 7, aggregate_max: double\n  child 8, aggregate_q1: double\n  child 9, aggregate_q3: double\nbucket_total_record_count: int64\nbucket_train_record_count: int64\nbucket_train_parent_count: int64\nevaluation_regime: string\ncalibration_scope: string\nlogit_geometry_transform: string\nquery_source_payload_json: string\nretrieval_source_payload_json: string\nlevel: string\nlevel_family: string\nquery_source_row_uid: string\nretrieval_source_row_uid: string\nupstream_pair_bucket_key: string",
+  "artifacts": {
+    "README.md": "9383233b2a8e7a71c87dafe79f121c7518cf938478d50e4244dd868f2defbf3d",
+    "calibration.json": "265812b54837a21390a913dc5a8784bb9d831edfb99d9763cea25169e6a60115",
+    "test_ranking/data.parquet": "3793a261819695ef5376357e824cf0c7baf107e2df4739a12dd0d3eaf87d5250",
+    "train/data.parquet": "9f284ef71d8e60f3a302effad2800937c8a85e00056d5b95838075f1537c399b",
+    "validation_ranking/data.parquet": "db831f0ba55d5b8480db8c521742cf2736438bd78aa7acdf92020aaeb8f6859c"
+  },
+  "build": {
+    "degree_cap": 96
+  },
+  "calibration_scope": "official_train_plus_validation",
+  "direct_rows": {
+    "test_ranking": 30083,
+    "train": 146544,
+    "validation_ranking": 30393
+  },
+  "generation": "v10",
+  "hub_dataset_id": "jiosephlee/context-conditioned-molecule-transfer-v10.3-bbb-martins-mixed-continuous-intern",
+  "indirect_train_rows": 144806,
+  "indirect_train_rows_by_balance": {
+    "far": 88438,
+    "near": 58106
+  },
+  "indirect_train_rows_by_geometry_transform": {
+    "identity": 64706,
+    "log10": 81838
+  },
+  "indirect_train_rows_by_level": {
+    "L3": 44384,
+    "L4": 88135,
+    "L5": 14025
+  },
+  "indirect_train_rows_by_source": {
+    "efflux_transport": 81621,
+    "influx_transport": 14025,
+    "passive_permeability": 50898
+  },
+  "label_mode": "mixed_continuous",
+  "membership": {
+    "test_ranking": "8b3b19373c51a375b4e215bf6dab3084ee8a67a7c3b2414b12c220214bef0423",
+    "train": "82a8b80c65cba152711e81bcd6f464e7815d91422ee92017bbdf929d67591a40",
+    "validation_ranking": "4bb38d6051818bc06917b113d9668641e17a4f23ebfeba290a29da3a3e2a5983"
+  },
+  "morgan_similarity": {
+    "combined": {
+      "nontransfer": {
+        "mean": 0.1994437717449257,
+        "rows": 161273
+      },
+      "transfer": {
+        "mean": 0.2219859793120108,
+        "rows": 130077
+      }
+    },
+    "direct": {
+      "nontransfer": {
+        "mean": 0.20078335658092988,
+        "rows": 73476
+      },
+      "transfer": {
+        "mean": 0.22231955481131047,
+        "rows": 73068
+      }
+    },
+    "indirect": {
+      "nontransfer": {
+        "mean": 0.19832269317264822,
+        "rows": 87797
+      },
+      "transfer": {
+        "mean": 0.22155843814161966,
+        "rows": 57009
+      }
+    }
+  },
+  "official_split_policy": "official_gold_train_valid_test.train_plus_valid_calibration.v1",
+  "prompt_contract": {
+    "direct": "parent_smiles.v10.2",
+    "indirect": "verified_parent_smiles.v26"
+  },
+  "ranking_reference_scope": "official_train_only",
+  "realized_indirect_to_direct_ratio": 0.9881400807948466,
+  "rows": {
+    "test_ranking": 30083,
+    "train": 291350,
+    "validation_ranking": 30393
+  },
+  "schema_version": "context_conditioned_molecule_transfer.v11",
+  "source": {
+    "direct": {
+      "manifest_sha256": "561cb613c679ca6aa3797ed5d5f362d7fc3fcbe8a25be55135f42927a41c945c",
+      "release": "/vast/projects/myatskar/design-documents/joseph/starling_assay_transfer/assay_transfer/context_conditioned/artifacts/v10/hf/v10_2/BBB_Martins/mixed_continuous"
+    },
+    "indirect": {
+      "candidate_rows": 144806,
+      "level_manifest_sha256": {
+        "L3": "b3cd8f1c8856eadf777af96f43926d94a739db448f3b12737d57a711f03af664",
+        "L4": "c1b2d65b63cb15232fba7b5b1f4f76edaa55dac7510afdf80cc31fb280d3f685",
+        "L5": "b932c93b4521ff69e13da8deb7d8b18baadb6cf0328ad70d7e80399b9cca63e7"
+      },
+      "manifest_sha256": "fe0b5d97bce1c6be4ca85aecc4e3e8df6b501854c23277b978e6c1da00736414",
+      "release": "/vast/projects/myatskar/design-documents/joseph/starling_assay_transfer/assay_transfer/record_level/artifacts/v26/bbb_martins"
+    }
+  },
+  "source_rows": {
+    "test_ranking": 393,
+    "train": 3053,
+    "validation_ranking": 397
+  },
+  "target_contract": {
+    "direct": "frozen_v10.2",
+    "indirect": "frozen_v26"
+  },
+  "target_policy": {
+    "direct": {
+      "center_sd": 0.4,
+      "tau_sd": 0.1
+    },
+    "indirect": "frozen_bbb_v24.1"
+  },
+  "task_id": "BBB_Martins",
+  "training": {
+    "indirect_candidate_pair_count": 144806,
+    "indirect_selected_pair_count": 144806,
+    "indirect_selection": "all_v26_candidates"
+  },
+  "version": "v10_3"
+}

test_ranking/data.parquet

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+size 2319514

train/data.parquet

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validation_ranking/data.parquet

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