{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2026:NDUZ4DPPR7OPXM2H577TSNQWSS","short_pith_number":"pith:NDUZ4DPP","canonical_record":{"source":{"id":"2607.17601","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2026-07-20T06:42:49Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"eb6f65b885ef49ba03a3c3c126bad55fed0fee8a7fc1ff24297261f964548e79","abstract_canon_sha256":"44da82f87f32929647145e0ce36e3b7a7dd98d632543c14b4b9a1b3bd258d1c6"},"schema_version":"1.0"},"canonical_sha256":"68e99e0def8fdcfbb347efff393616949a882d5827bac68f796bd56ab09f692e","source":{"kind":"arxiv","id":"2607.17601","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.17601","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"arxiv_version","alias_value":"2607.17601v1","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.17601","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_12","alias_value":"NDUZ4DPPR7OP","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_16","alias_value":"NDUZ4DPPR7OPXM2H","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_8","alias_value":"NDUZ4DPP","created_at":"2026-07-21T01:21:54Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2026:NDUZ4DPPR7OPXM2H577TSNQWSS","target":"record","payload":{"canonical_record":{"source":{"id":"2607.17601","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2026-07-20T06:42:49Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"eb6f65b885ef49ba03a3c3c126bad55fed0fee8a7fc1ff24297261f964548e79","abstract_canon_sha256":"44da82f87f32929647145e0ce36e3b7a7dd98d632543c14b4b9a1b3bd258d1c6"},"schema_version":"1.0"},"canonical_sha256":"68e99e0def8fdcfbb347efff393616949a882d5827bac68f796bd56ab09f692e","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-21T01:21:54.599230Z","signature_b64":"D8f4tY85XXU03sGClM5ga2TPjtWhLfFwmHRN+eYUlFsHaM7+8wpdKSg4b+M9iSufRMIv9j6N37JysA4X83TpCg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"68e99e0def8fdcfbb347efff393616949a882d5827bac68f796bd56ab09f692e","last_reissued_at":"2026-07-21T01:21:54.598363Z","signature_status":"signed_v1","first_computed_at":"2026-07-21T01:21:54.598363Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2607.17601","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-21T01:21:54Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"/kKDmqbvd16rXzKGxhh3MQrD4bE2vKf9c2ZN8lido5k8yPicIktRci1fh2FVHZlf6VFSACqrJdzkB5VOOJhnAA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-04T10:37:28.533207Z"},"content_sha256":"3bdd48d49e4579f1cf768a8ac507abc785086d5713ad1593d8e15afa5391e19b","schema_version":"1.0","event_id":"sha256:3bdd48d49e4579f1cf768a8ac507abc785086d5713ad1593d8e15afa5391e19b"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2026:NDUZ4DPPR7OPXM2H577TSNQWSS","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.AI"],"primary_cat":"cs.LG","authors_text":"Defu Cao, Emily Nguyen, Jordy Homing Lam, Thomas Ku, Vsevolod Katritch, Wenjin Liu, Willie Neiswanger, Yan Liu, Yongchan Hong","submitted_at":"2026-07-20T06:42:49Z","abstract_excerpt":"Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair. To address this limitation, we introduce RELIABLE-BA (RELIABiLity-aware Evidential fusion for Binding Affinity), an evidential framework for multi-engine binding affinity prediction"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.17601","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.17601/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-21T01:21:54Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"CwKEZf7lfWy3BXIJTb3yVWpHl2InVAf71crqF3taUAOthkCXX5XIZRUt8MG4SbYbtkmjpt4kI+582QQmXTu2BA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-04T10:37:28.534270Z"},"content_sha256":"198d8fc4564b8a25433d36b6bf591ba5183e963718d5be1cb2dc3d68bcd9e8f6","schema_version":"1.0","event_id":"sha256:198d8fc4564b8a25433d36b6bf591ba5183e963718d5be1cb2dc3d68bcd9e8f6"},{"event_type":"integrity_finding","subject_pith_number":"pith:2026:NDUZ4DPPR7OPXM2H577TSNQWSS","target":"integrity","payload":{"note":"DOI is split by whitespace or line breaks in the printed bibliography. Reconstructed DOI 10.1002/minf.202300292 resolves to 'An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values'. A reader following the printed text alone cannot reach it.","snippet":"Milad Rayka, Morteza Mirzaei, and Ali Mohammad Latifi. 2024. An ensemble- based approach to estimate confidence of predicted protein–ligand binding affinity values.Molecular Informatics43, 4 (2024), e202300292. doi:10.1002/minf. 202300292","arxiv_id":"2607.17601","detector":"doi_compliance","evidence":{"ref_index":40,"verdict_class":"incontrovertible","resolved_title":"An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values","printed_excerpt":"10.1002/minf","reconstructed_doi":"10.1002/minf.202300292"},"severity":"advisory","ref_index":40,"audited_at":"2026-08-01T17:40:15.385347Z","event_type":"pith.integrity.v1","detected_doi":"10.1002/minf.202300292","detector_url":"https://pith.science/pith-integrity-protocol#doi_compliance","external_url":null,"finding_type":"recoverable_identifier","evidence_hash":"74b8cf10aa9cd48b04e4fa90b010cc8615a9cb6cd287f4a8597ab8f88faf1c5e","paper_version":1,"verdict_class":"incontrovertible","resolved_title":"An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values","detector_version":"1.1.0","detected_arxiv_id":null,"integrity_event_id":16302,"payload_sha256":"8d3ddcd4ec948dc4e0af180172a89d5739d1d98c5acbaf70faf9314f40445d9d","signature_b64":"LtNYTNh5iwblFa84pb0xPPvTE2fiMYApCuEZSzUTieW9FaQ1y4gp/i6o+lc0Na85H4ua+qP5FUMlp1welfkmCg==","signing_key_id":"pith-v1-2026-05"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-08-01T17:43:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"23xutrrOLmouEEonfCJMKaOHQhmvMY80vxO5RCIMZ5w/Inr0Dya4gXnA5xyTwag0a3lURbqAZ47Toxe+ZMNCBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-04T10:37:28.538744Z"},"content_sha256":"db0e3b152b26a1a5c57b36fd431c7c19251d44e6e0fdc1b8aded92610b1a11c0","schema_version":"1.0","event_id":"sha256:db0e3b152b26a1a5c57b36fd431c7c19251d44e6e0fdc1b8aded92610b1a11c0"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/bundle.json","state_url":"https://pith.science/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-08-04T10:37:28Z","links":{"resolver":"https://pith.science/pith/NDUZ4DPPR7OPXM2H577TSNQWSS","bundle":"https://pith.science/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/bundle.json","state":"https://pith.science/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/state.json","well_known_bundle":"https://pith.science/.well-known/pith/NDUZ4DPPR7OPXM2H577TSNQWSS/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2026:NDUZ4DPPR7OPXM2H577TSNQWSS","merge_version":"pith-open-graph-merge-v1","event_count":3,"valid_event_count":3,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"44da82f87f32929647145e0ce36e3b7a7dd98d632543c14b4b9a1b3bd258d1c6","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2026-07-20T06:42:49Z","title_canon_sha256":"eb6f65b885ef49ba03a3c3c126bad55fed0fee8a7fc1ff24297261f964548e79"},"schema_version":"1.0","source":{"id":"2607.17601","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.17601","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"arxiv_version","alias_value":"2607.17601v1","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.17601","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_12","alias_value":"NDUZ4DPPR7OP","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_16","alias_value":"NDUZ4DPPR7OPXM2H","created_at":"2026-07-21T01:21:54Z"},{"alias_kind":"pith_short_8","alias_value":"NDUZ4DPP","created_at":"2026-07-21T01:21:54Z"}],"graph_snapshots":[{"event_id":"sha256:198d8fc4564b8a25433d36b6bf591ba5183e963718d5be1cb2dc3d68bcd9e8f6","target":"graph","created_at":"2026-07-21T01:21:54Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2607.17601/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair. To address this limitation, we introduce RELIABLE-BA (RELIABiLity-aware Evidential fusion for Binding Affinity), an evidential framework for multi-engine binding affinity prediction","authors_text":"Defu Cao, Emily Nguyen, Jordy Homing Lam, Thomas Ku, Vsevolod Katritch, Wenjin Liu, Willie Neiswanger, Yan Liu, Yongchan Hong","cross_cats":["cs.AI"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2026-07-20T06:42:49Z","title":"Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.17601","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:3bdd48d49e4579f1cf768a8ac507abc785086d5713ad1593d8e15afa5391e19b","target":"record","created_at":"2026-07-21T01:21:54Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"44da82f87f32929647145e0ce36e3b7a7dd98d632543c14b4b9a1b3bd258d1c6","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2026-07-20T06:42:49Z","title_canon_sha256":"eb6f65b885ef49ba03a3c3c126bad55fed0fee8a7fc1ff24297261f964548e79"},"schema_version":"1.0","source":{"id":"2607.17601","kind":"arxiv","version":1}},"canonical_sha256":"68e99e0def8fdcfbb347efff393616949a882d5827bac68f796bd56ab09f692e","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"68e99e0def8fdcfbb347efff393616949a882d5827bac68f796bd56ab09f692e","first_computed_at":"2026-07-21T01:21:54.598363Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-21T01:21:54.598363Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"D8f4tY85XXU03sGClM5ga2TPjtWhLfFwmHRN+eYUlFsHaM7+8wpdKSg4b+M9iSufRMIv9j6N37JysA4X83TpCg==","signature_status":"signed_v1","signed_at":"2026-07-21T01:21:54.599230Z","signed_message":"canonical_sha256_bytes"},"source_id":"2607.17601","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:3bdd48d49e4579f1cf768a8ac507abc785086d5713ad1593d8e15afa5391e19b","sha256:198d8fc4564b8a25433d36b6bf591ba5183e963718d5be1cb2dc3d68bcd9e8f6","sha256:db0e3b152b26a1a5c57b36fd431c7c19251d44e6e0fdc1b8aded92610b1a11c0"],"state_sha256":"f6f55af239f8a204f6a1d9a712312267c23847dff0ff0132bce3b2d888beb6e9"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"36SqYN0CSmPm69WFKbK1CLl3uHcziollaVes0YCCHjBRCdGyYLv5uP/+9vCC+h3e/xgO5hCXl6NbK3FSkNDLBg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-04T10:37:28.542170Z","bundle_sha256":"4e94fbcb63db2f7f11b8e1cd560e052c6b8e78a6fcd0ca916e760a88a819154e"}}