{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2025:M2NGUKGNDIASLMSFUAFASCXQOU","short_pith_number":"pith:M2NGUKGN","schema_version":"1.0","canonical_sha256":"669a6a28cd1a0125b245a00a090af07515663bbb48fbde38908344c5ea1af431","source":{"kind":"arxiv","id":"2502.12979","version":1},"attestation_state":"computed","paper":{"title":"Electron flow matching for generative reaction mechanism prediction obeying conservation laws","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cs.LG","authors_text":"Connor W. Coley, Joonyoung F. Joung, Jordan P. Liles, Mun Hong Fong, Ne S. Dassanayake, Nicholas Casetti","submitted_at":"2025-02-18T16:01:17Z","abstract_excerpt":"Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, "},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"2502.12979","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2025-02-18T16:01:17Z","cross_cats_sorted":[],"title_canon_sha256":"da6c999e90705b297ff30d2ef33ce1a1635b2a8946d82da55929afccbd726018","abstract_canon_sha256":"dbd6c09fde4c6a2ce65d8d76cba5f973b4edfbf597476bfd7ff082d90058c941"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T10:16:27.283611Z","signature_b64":"4omvFQ2ULciLpJ30Q0Kaqu56Kc1m9NABlr6vIrE+I7RbEImkwskrwzZN5SJ8a/tYPVz9CMUIlOvP5W1mDC7ZAQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"669a6a28cd1a0125b245a00a090af07515663bbb48fbde38908344c5ea1af431","last_reissued_at":"2026-07-05T10:16:27.283101Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T10:16:27.283101Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Electron flow matching for generative reaction mechanism prediction obeying conservation laws","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cs.LG","authors_text":"Connor W. Coley, Joonyoung F. Joung, Jordan P. Liles, Mun Hong Fong, Ne S. Dassanayake, Nicholas Casetti","submitted_at":"2025-02-18T16:01:17Z","abstract_excerpt":"Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2502.12979","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/2502.12979/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"},"aliases":[{"alias_kind":"arxiv","alias_value":"2502.12979","created_at":"2026-07-05T10:16:27.283157+00:00"},{"alias_kind":"arxiv_version","alias_value":"2502.12979v1","created_at":"2026-07-05T10:16:27.283157+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2502.12979","created_at":"2026-07-05T10:16:27.283157+00:00"},{"alias_kind":"pith_short_12","alias_value":"M2NGUKGNDIAS","created_at":"2026-07-05T10:16:27.283157+00:00"},{"alias_kind":"pith_short_16","alias_value":"M2NGUKGNDIASLMSF","created_at":"2026-07-05T10:16:27.283157+00:00"},{"alias_kind":"pith_short_8","alias_value":"M2NGUKGN","created_at":"2026-07-05T10:16:27.283157+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU","json":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU.json","graph_json":"https://pith.science/api/pith-number/M2NGUKGNDIASLMSFUAFASCXQOU/graph.json","events_json":"https://pith.science/api/pith-number/M2NGUKGNDIASLMSFUAFASCXQOU/events.json","paper":"https://pith.science/paper/M2NGUKGN"},"agent_actions":{"view_html":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU","download_json":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU.json","view_paper":"https://pith.science/paper/M2NGUKGN","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2502.12979&json=true","fetch_graph":"https://pith.science/api/pith-number/M2NGUKGNDIASLMSFUAFASCXQOU/graph.json","fetch_events":"https://pith.science/api/pith-number/M2NGUKGNDIASLMSFUAFASCXQOU/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU/action/timestamp_anchor","attest_storage":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU/action/storage_attestation","attest_author":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU/action/author_attestation","sign_citation":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU/action/citation_signature","submit_replication":"https://pith.science/pith/M2NGUKGNDIASLMSFUAFASCXQOU/action/replication_record"}},"created_at":"2026-07-05T10:16:27.283157+00:00","updated_at":"2026-07-05T10:16:27.283157+00:00"}