{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2024:UGLSA5RMADNEBHMBIRYZZKHWHI","short_pith_number":"pith:UGLSA5RM","schema_version":"1.0","canonical_sha256":"a19720762c00da409d8144719ca8f63a3e42a28cc3faa023515ffba8ffbcd3ff","source":{"kind":"arxiv","id":"2408.04520","version":2},"attestation_state":"computed","paper":{"title":"Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cs.LG","authors_text":"Benjamin Sanchez-Lengeling, Daniil A. Boiko, Gabe Gomes, Samuel M. Blau, Thiago Resch\\\"utzegger","submitted_at":"2024-08-08T15:21:07Z","abstract_excerpt":"Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enh"},"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":"2408.04520","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cs.LG","submitted_at":"2024-08-08T15:21:07Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"311c2e9385689313b44507bfcbad5de582996ee4128a96feb6b17ce74258a4ba","abstract_canon_sha256":"8c9855921fb132121f97d401682095cd13f9778682686654ec38a589c9d2b91a"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T11:10:00.138018Z","signature_b64":"TaRbEoQGwHEy44ZirNNDpcf5NUS0/x+JKYNJfrAVjm9GIBT2d+wJVlRoJi3qVrIh0Nxu91bzsJYx15eKPkHWBA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"a19720762c00da409d8144719ca8f63a3e42a28cc3faa023515ffba8ffbcd3ff","last_reissued_at":"2026-07-05T11:10:00.137461Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T11:10:00.137461Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cs.LG","authors_text":"Benjamin Sanchez-Lengeling, Daniil A. Boiko, Gabe Gomes, Samuel M. Blau, Thiago Resch\\\"utzegger","submitted_at":"2024-08-08T15:21:07Z","abstract_excerpt":"Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2408.04520","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/2408.04520/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":"2408.04520","created_at":"2026-07-05T11:10:00.137522+00:00"},{"alias_kind":"arxiv_version","alias_value":"2408.04520v2","created_at":"2026-07-05T11:10:00.137522+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2408.04520","created_at":"2026-07-05T11:10:00.137522+00:00"},{"alias_kind":"pith_short_12","alias_value":"UGLSA5RMADNE","created_at":"2026-07-05T11:10:00.137522+00:00"},{"alias_kind":"pith_short_16","alias_value":"UGLSA5RMADNEBHMB","created_at":"2026-07-05T11:10:00.137522+00:00"},{"alias_kind":"pith_short_8","alias_value":"UGLSA5RM","created_at":"2026-07-05T11:10:00.137522+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/UGLSA5RMADNEBHMBIRYZZKHWHI","json":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI.json","graph_json":"https://pith.science/api/pith-number/UGLSA5RMADNEBHMBIRYZZKHWHI/graph.json","events_json":"https://pith.science/api/pith-number/UGLSA5RMADNEBHMBIRYZZKHWHI/events.json","paper":"https://pith.science/paper/UGLSA5RM"},"agent_actions":{"view_html":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI","download_json":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI.json","view_paper":"https://pith.science/paper/UGLSA5RM","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2408.04520&json=true","fetch_graph":"https://pith.science/api/pith-number/UGLSA5RMADNEBHMBIRYZZKHWHI/graph.json","fetch_events":"https://pith.science/api/pith-number/UGLSA5RMADNEBHMBIRYZZKHWHI/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI/action/timestamp_anchor","attest_storage":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI/action/storage_attestation","attest_author":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI/action/author_attestation","sign_citation":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI/action/citation_signature","submit_replication":"https://pith.science/pith/UGLSA5RMADNEBHMBIRYZZKHWHI/action/replication_record"}},"created_at":"2026-07-05T11:10:00.137522+00:00","updated_at":"2026-07-05T11:10:00.137522+00:00"}