Build rigor split dataset from published benchmark artifacts
Browse files- README.md +178 -31
- artifacts/chain_split_assignments.parquet +2 -2
- artifacts/composite_clusters.parquet +2 -2
- artifacts/leakage_assertions.json +114 -16
- artifacts/metadata.json +53 -12
- chains/test-00000.parquet +2 -2
- chains/train-00000.parquet +2 -2
- chains/train-00001.parquet +2 -2
- chains/train-00002.parquet +2 -2
- chains/train-00003.parquet +2 -2
- chains/train-00004.parquet +2 -2
- chains/train-00005.parquet +2 -2
- chains/train-00006.parquet +2 -2
- chains/train-00007.parquet +2 -2
- chains/train-00008.parquet +2 -2
- chains/train-00009.parquet +2 -2
- chains/train-00010.parquet +2 -2
- chains/train-00011.parquet +2 -2
- chains/train-00012.parquet +2 -2
- chains/train-00013.parquet +2 -2
- chains/train-00014.parquet +2 -2
- chains/train-00015.parquet +2 -2
- chains/train-00016.parquet +2 -2
- chains/train-00017.parquet +2 -2
- chains/train-00018.parquet +2 -2
- chains/train-00019.parquet +2 -2
- chains/train-00020.parquet +2 -2
- chains/train-00021.parquet +2 -2
- chains/valid-00000.parquet +2 -2
- complexes/test-00000.parquet +2 -2
- complexes/train-00000.parquet +2 -2
- complexes/train-00001.parquet +2 -2
- complexes/train-00002.parquet +2 -2
- complexes/train-00003.parquet +2 -2
- complexes/train-00004.parquet +2 -2
- complexes/train-00005.parquet +2 -2
- complexes/train-00006.parquet +2 -2
- complexes/train-00007.parquet +2 -2
- complexes/valid-00000.parquet +2 -2
README.md
CHANGED
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@@ -26,14 +26,22 @@ recomputed from the published chain and complex parquet artifacts.
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## Split Policy
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Splits are assigned by connected components over exact sequence, sequence hash,
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-
30% sequence cluster, structure cluster, source split component,
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-
membership,
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target is 90/5/5 by component count.
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The rebuild hard-fails before upload if any chain or complex member leaks across
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train, validation, and test by chain UID, sequence, sequence hash, 30% sequence
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cluster, structure cluster, or recomputed split component.
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This artifact-only rebuild does not rerun Foldseek or MMseqs2. It enforces and
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verifies the published cluster labels plus optional external sequence
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verification edges when supplied.
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@@ -45,6 +53,7 @@ verification edges when supplied.
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"batch_size": 16384,
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"chain_scan": {
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"assembly_membership_edges_seen": 1138910,
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"chains_scanned": 1069448
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},
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"chain_write": {
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@@ -54,9 +63,9 @@ verification edges when supplied.
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"valid": 1
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},
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"row_counts": {
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"test":
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"train":
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"valid":
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}
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},
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"complex_edge_scan": {
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"valid": 1
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},
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"member_chain_rows": 1138910,
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"row_counts": {
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"test":
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"train":
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"valid":
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}
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},
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"component_stats": {
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"split_component_count":
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"test_component_count":
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"train_component_count":
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"valid_component_count":
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},
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"cpu_count": 32,
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"elapsed_seconds":
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"foldseek_path": "",
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"include_source_split_component_edges": true,
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"max_rows_per_shard": 50000,
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"mmseqs_path": "",
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"nvidia-smi_path": "C:\\Windows\\system32\\nvidia-smi.EXE",
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-
"nvidia-smi_version": "Tue Jun 30
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"platform": "Windows-11-10.0.26200-SP0",
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"python": "3.12.13",
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"seed": 42,
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"source_repo_id": "Synthyra/PDB-Chain-Complex-Benchmark",
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"source_snapshot_dir": "C:\\tmp\\hf_pdb_chain_complex_cache\\datasets--Synthyra--PDB-Chain-Complex-Benchmark\\snapshots\\3eb55ee7289dfedfbddf0cde48b68c5395783ccf",
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"target_repo_id": "Synthyra/PDB-Chain-Complex-Benchmark-Rigor",
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"split_component": {
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values":
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},
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"structure_cluster": {
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"crossing_values": 0,
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"unique_values": 66989
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}
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},
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"rows": 1069448,
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"sequence_verification_edges": {
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"checked_edges": 0,
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"cross_split_edges": 0,
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"provided": false
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},
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"split_counts": {
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"test":
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"train":
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"valid":
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}
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},
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"complexes": {
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"member_chain_rows": 1138910,
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"member_fields": {
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"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 1069448
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},
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"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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-
"unique_values":
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},
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-
"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 48857
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},
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-
"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 183467
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},
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"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values":
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},
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"
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 66989
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}
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},
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"member_split_consistency": "passed",
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"rows": 363583,
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"split_counts": {
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-
"test":
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-
"train":
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-
"valid":
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}
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}
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}
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| 26 |
## Split Policy
|
| 27 |
|
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Splits are assigned by connected components over exact sequence, sequence hash,
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| 29 |
+
30% sequence cluster, structure cluster, source split component, same-PDB
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+
asymmetric-unit membership, chain assembly membership, and biological assembly
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+
co-membership from the complex rows. The target is 90/5/5 by component count.
|
| 32 |
|
| 33 |
The rebuild hard-fails before upload if any chain or complex member leaks across
|
| 34 |
train, validation, and test by chain UID, sequence, sequence hash, 30% sequence
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cluster, structure cluster, or recomputed split component.
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+
Complex list-valued payload columns are regenerated from the chain table during
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+
the rebuild, then asserted directly from the emitted payloads, including
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`asymmetric_unit_chain_uids`.
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+
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After writing parquet, the builder reloads the emitted chain and complex shards
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and reruns split-routing, payload-consistency, and disjointness checks from the
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+
serialized files.
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+
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| 45 |
This artifact-only rebuild does not rerun Foldseek or MMseqs2. It enforces and
|
| 46 |
verifies the published cluster labels plus optional external sequence
|
| 47 |
verification edges when supplied.
|
|
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| 53 |
"batch_size": 16384,
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| 54 |
"chain_scan": {
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"assembly_membership_edges_seen": 1138910,
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+
"asymmetric_unit_membership_edges_seen": 1069448,
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"chains_scanned": 1069448
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},
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"chain_write": {
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"valid": 1
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},
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"row_counts": {
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+
"test": 334,
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+
"train": 1068780,
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+
"valid": 334
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}
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},
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"complex_edge_scan": {
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"valid": 1
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},
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"member_chain_rows": 1138910,
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+
"member_fields": {
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+
"asymmetric_unit_chain_uids": {
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+
"crossing_values": 0,
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"max_pairwise_overlap": 0,
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+
"unique_values": 1069448
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},
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+
"chain_uid": {
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 1069448
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},
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"sequence_clusters_30": {
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 48857
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},
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"sequence_hashes": {
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"crossing_values": 0,
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| 100 |
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"max_pairwise_overlap": 0,
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"unique_values": 183467
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},
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"sequences": {
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 183467
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},
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"split_components": {
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 6684
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},
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| 113 |
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"structure_clusters": {
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| 114 |
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"crossing_values": 0,
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"max_pairwise_overlap": 0,
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"unique_values": 66989
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}
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},
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"row_counts": {
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"test": 335,
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"train": 362909,
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"valid": 339
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}
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},
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"component_stats": {
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"split_component_count": 6684,
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"test_component_count": 334,
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"train_component_count": 6016,
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+
"valid_component_count": 334
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},
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"cpu_count": 32,
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"elapsed_seconds": 75.866,
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"foldseek_path": "",
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"include_source_split_component_edges": true,
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"max_rows_per_shard": 50000,
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"mmseqs_path": "",
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"nvidia-smi_path": "C:\\Windows\\system32\\nvidia-smi.EXE",
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| 138 |
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"platform": "Windows-11-10.0.26200-SP0",
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"python": "3.12.13",
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| 141 |
"seed": 42,
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| 142 |
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"sequence_verification_max_unknown_fraction": 0.0,
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| 143 |
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"source_chain_rows": 1069448,
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| 144 |
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"source_complex_rows": 363583,
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| 145 |
"source_repo_id": "Synthyra/PDB-Chain-Complex-Benchmark",
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"source_snapshot_dir": "C:\\tmp\\hf_pdb_chain_complex_cache\\datasets--Synthyra--PDB-Chain-Complex-Benchmark\\snapshots\\3eb55ee7289dfedfbddf0cde48b68c5395783ccf",
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"target_repo_id": "Synthyra/PDB-Chain-Complex-Benchmark-Rigor",
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"split_component": {
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"crossing_values": 0,
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| 181 |
"max_pairwise_overlap": 0,
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"unique_values": 6684
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"structure_cluster": {
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"fields": {
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"seqs": {
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"unique_values": 183467
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| 220 |
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"unique_values": 66989
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| 221 |
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}
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| 222 |
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},
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| 223 |
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"rows": 1069448,
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"split_counts": {
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| 225 |
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"test": 334,
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"valid": 334
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artifacts/metadata.json
CHANGED
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|
| 2 |
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