{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:3BUNAJZB5UFGXKMUSW5R53F2XI","short_pith_number":"pith:3BUNAJZB","canonical_record":{"source":{"id":"2502.07027","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-07T09:29:21Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"15cc01a6ef98466ccecef03a13e3e11a180fae9fbac55e673e9f184c99ab74b8","abstract_canon_sha256":"2ef881bab44a5a857e80aaad9b7e799846910abe4c90f7f32920c51c5329604f"},"schema_version":"1.0"},"canonical_sha256":"d868d02721ed0a6ba99495bb1eecbaba03e5423aa3353fd5770858ebdf7d019c","source":{"kind":"arxiv","id":"2502.07027","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2502.07027","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"arxiv_version","alias_value":"2502.07027v2","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2502.07027","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_12","alias_value":"3BUNAJZB5UFG","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_16","alias_value":"3BUNAJZB5UFGXKMU","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_8","alias_value":"3BUNAJZB","created_at":"2026-05-20T00:02:48Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:3BUNAJZB5UFGXKMUSW5R53F2XI","target":"record","payload":{"canonical_record":{"source":{"id":"2502.07027","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-07T09:29:21Z","cross_cats_sorted":["cs.AI"],"title_canon_sha256":"15cc01a6ef98466ccecef03a13e3e11a180fae9fbac55e673e9f184c99ab74b8","abstract_canon_sha256":"2ef881bab44a5a857e80aaad9b7e799846910abe4c90f7f32920c51c5329604f"},"schema_version":"1.0"},"canonical_sha256":"d868d02721ed0a6ba99495bb1eecbaba03e5423aa3353fd5770858ebdf7d019c","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-20T00:02:48.387758Z","signature_b64":"w3ynD3J7SV2v2plfdQkzs0W6vd7fN81IJR+I5BKHZ7jSnR333OFZ4/INf01MblwFYZge5+4PoMQuncgHv0EeAA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"d868d02721ed0a6ba99495bb1eecbaba03e5423aa3353fd5770858ebdf7d019c","last_reissued_at":"2026-05-20T00:02:48.386860Z","signature_status":"signed_v1","first_computed_at":"2026-05-20T00:02:48.386860Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2502.07027","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-20T00:02:48Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"JRM9yYrp+IxPQ2LA6mz4417M+Zm+x7fqJ4JkwVLu8PA90bN+WeNclKsLkr6dOkSoM5SeSsW/4DiFMO8Tak7wCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-23T18:04:31.092071Z"},"content_sha256":"01656f0e9abd112d9195e15ec2ddc30152d883a972b478de24dba258be9aa7ad","schema_version":"1.0","event_id":"sha256:01656f0e9abd112d9195e15ec2ddc30152d883a972b478de24dba258be9aa7ad"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:3BUNAJZB5UFGXKMUSW5R53F2XI","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Representational Alignment with Chemical Induced Fit for Molecular Relational Learning","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.AI"],"primary_cat":"cs.LG","authors_text":"Jingling Yuan, Lin Li, Peiliang Zhang, Qing Xie, Yongjun Zhu","submitted_at":"2025-02-07T09:29:21Z","abstract_excerpt":"Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless, aligning substructure representations by attention mechanisms lacks guidance from chemical knowledge, resulting in unstable model performance in chemical space (\\textit{e.g.}, functional group, scaffold) shifted data. With theoretical justification, we propose the \\textbf{Re}presentational \\textbf{Al"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2502.07027","kind":"arxiv","version":2},"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/2502.07027/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":"2026-05-20T00:02:48Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Di7bi9cTnQEyFro3YZR73sPy3HfTJTe58TlUnvTN25n4AQKtdL8QrCAnsk1lUEvoXJjJZYDPhf+qeudF65kkBQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-23T18:04:31.092512Z"},"content_sha256":"ba9e5b1c0d374b2cca725480517374ba6b2877394d1437a091a4af74b47fcc2c","schema_version":"1.0","event_id":"sha256:ba9e5b1c0d374b2cca725480517374ba6b2877394d1437a091a4af74b47fcc2c"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/bundle.json","state_url":"https://pith.science/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/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":"2026-05-23T18:04:31Z","links":{"resolver":"https://pith.science/pith/3BUNAJZB5UFGXKMUSW5R53F2XI","bundle":"https://pith.science/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/bundle.json","state":"https://pith.science/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/state.json","well_known_bundle":"https://pith.science/.well-known/pith/3BUNAJZB5UFGXKMUSW5R53F2XI/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:3BUNAJZB5UFGXKMUSW5R53F2XI","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"2ef881bab44a5a857e80aaad9b7e799846910abe4c90f7f32920c51c5329604f","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-07T09:29:21Z","title_canon_sha256":"15cc01a6ef98466ccecef03a13e3e11a180fae9fbac55e673e9f184c99ab74b8"},"schema_version":"1.0","source":{"id":"2502.07027","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2502.07027","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"arxiv_version","alias_value":"2502.07027v2","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2502.07027","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_12","alias_value":"3BUNAJZB5UFG","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_16","alias_value":"3BUNAJZB5UFGXKMU","created_at":"2026-05-20T00:02:48Z"},{"alias_kind":"pith_short_8","alias_value":"3BUNAJZB","created_at":"2026-05-20T00:02:48Z"}],"graph_snapshots":[{"event_id":"sha256:ba9e5b1c0d374b2cca725480517374ba6b2877394d1437a091a4af74b47fcc2c","target":"graph","created_at":"2026-05-20T00:02:48Z","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/2502.07027/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless, aligning substructure representations by attention mechanisms lacks guidance from chemical knowledge, resulting in unstable model performance in chemical space (\\textit{e.g.}, functional group, scaffold) shifted data. With theoretical justification, we propose the \\textbf{Re}presentational \\textbf{Al","authors_text":"Jingling Yuan, Lin Li, Peiliang Zhang, Qing Xie, Yongjun Zhu","cross_cats":["cs.AI"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-07T09:29:21Z","title":"Representational Alignment with Chemical Induced Fit for Molecular Relational Learning"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2502.07027","kind":"arxiv","version":2},"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":"sha256:01656f0e9abd112d9195e15ec2ddc30152d883a972b478de24dba258be9aa7ad","target":"record","created_at":"2026-05-20T00:02:48Z","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":"2ef881bab44a5a857e80aaad9b7e799846910abe4c90f7f32920c51c5329604f","cross_cats_sorted":["cs.AI"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-07T09:29:21Z","title_canon_sha256":"15cc01a6ef98466ccecef03a13e3e11a180fae9fbac55e673e9f184c99ab74b8"},"schema_version":"1.0","source":{"id":"2502.07027","kind":"arxiv","version":2}},"canonical_sha256":"d868d02721ed0a6ba99495bb1eecbaba03e5423aa3353fd5770858ebdf7d019c","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"d868d02721ed0a6ba99495bb1eecbaba03e5423aa3353fd5770858ebdf7d019c","first_computed_at":"2026-05-20T00:02:48.386860Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-20T00:02:48.386860Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"w3ynD3J7SV2v2plfdQkzs0W6vd7fN81IJR+I5BKHZ7jSnR333OFZ4/INf01MblwFYZge5+4PoMQuncgHv0EeAA==","signature_status":"signed_v1","signed_at":"2026-05-20T00:02:48.387758Z","signed_message":"canonical_sha256_bytes"},"source_id":"2502.07027","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:01656f0e9abd112d9195e15ec2ddc30152d883a972b478de24dba258be9aa7ad","sha256:ba9e5b1c0d374b2cca725480517374ba6b2877394d1437a091a4af74b47fcc2c"],"state_sha256":"b57b434cab6ac1c9850c51808d8e848f26e6beeeb8a99180852a6bc332e1b9e4"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Z614InLa+cz0+vrns5j5V0tq0LZReb97bP+x0Ve9gaLPD1cNBokVXqCD9ZEl9ph46c6i7dhSCg/oY1d7xfYmAA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-23T18:04:31.095591Z","bundle_sha256":"2ef7b053952e558e9070571e7588f529fb3f62bc68a86dbbeae03c3305000187"}}