{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2024:EUUKOITUSYL76LVVRDILEFIHZP","short_pith_number":"pith:EUUKOITU","schema_version":"1.0","canonical_sha256":"2528a722749617ff2eb588d0b21507cbc01aec0ae071a127986bfde1bcd372f6","source":{"kind":"arxiv","id":"2411.16623","version":1},"attestation_state":"computed","paper":{"title":"Limeade: Let integer molecular encoding aid","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cs.CE","authors_text":"Christian W. Feldmann, Frederik Sandfort, Juan S. Campos, Miriam Mathea, Ruth Misener, Shiqiang Zhang","submitted_at":"2024-11-25T18:02:51Z","abstract_excerpt":"Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is represented and solved as an optimization problem, the solution of which corresponds to a molecule with optimal score. However, both the extremely large search space and complicated scoring process limit the use of MIP-based CAMD to specific and tiny problems. Moreover, optimal molecule may not be meaningful in practice if scores are imperfect. Instead of pursuing "},"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":"2411.16623","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cs.CE","submitted_at":"2024-11-25T18:02:51Z","cross_cats_sorted":[],"title_canon_sha256":"d11f57e0fbf0d218155780db87f1ee3b2d9f9ed0a3125f365bbdf8e3a58f891a","abstract_canon_sha256":"63c1d6c61f0606f46af30dfc1f10f4df2f4feaedcef6ca0dcc86c2de192fc2d8"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T09:40:12.015234Z","signature_b64":"jI+MIVp4mFtdsdp0OdOiL3kci3gqMepNiXz8dS3kRiRrZuxxSX3BuoHMMzFo9KIYzrC3/QAW9EGUaG3K86gvBQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"2528a722749617ff2eb588d0b21507cbc01aec0ae071a127986bfde1bcd372f6","last_reissued_at":"2026-07-05T09:40:12.014863Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T09:40:12.014863Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Limeade: Let integer molecular encoding aid","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cs.CE","authors_text":"Christian W. Feldmann, Frederik Sandfort, Juan S. Campos, Miriam Mathea, Ruth Misener, Shiqiang Zhang","submitted_at":"2024-11-25T18:02:51Z","abstract_excerpt":"Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is represented and solved as an optimization problem, the solution of which corresponds to a molecule with optimal score. However, both the extremely large search space and complicated scoring process limit the use of MIP-based CAMD to specific and tiny problems. Moreover, optimal molecule may not be meaningful in practice if scores are imperfect. Instead of pursuing "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2411.16623","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/2411.16623/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":"2411.16623","created_at":"2026-07-05T09:40:12.014919+00:00"},{"alias_kind":"arxiv_version","alias_value":"2411.16623v1","created_at":"2026-07-05T09:40:12.014919+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2411.16623","created_at":"2026-07-05T09:40:12.014919+00:00"},{"alias_kind":"pith_short_12","alias_value":"EUUKOITUSYL7","created_at":"2026-07-05T09:40:12.014919+00:00"},{"alias_kind":"pith_short_16","alias_value":"EUUKOITUSYL76LVV","created_at":"2026-07-05T09:40:12.014919+00:00"},{"alias_kind":"pith_short_8","alias_value":"EUUKOITU","created_at":"2026-07-05T09:40:12.014919+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/EUUKOITUSYL76LVVRDILEFIHZP","json":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP.json","graph_json":"https://pith.science/api/pith-number/EUUKOITUSYL76LVVRDILEFIHZP/graph.json","events_json":"https://pith.science/api/pith-number/EUUKOITUSYL76LVVRDILEFIHZP/events.json","paper":"https://pith.science/paper/EUUKOITU"},"agent_actions":{"view_html":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP","download_json":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP.json","view_paper":"https://pith.science/paper/EUUKOITU","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2411.16623&json=true","fetch_graph":"https://pith.science/api/pith-number/EUUKOITUSYL76LVVRDILEFIHZP/graph.json","fetch_events":"https://pith.science/api/pith-number/EUUKOITUSYL76LVVRDILEFIHZP/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP/action/timestamp_anchor","attest_storage":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP/action/storage_attestation","attest_author":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP/action/author_attestation","sign_citation":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP/action/citation_signature","submit_replication":"https://pith.science/pith/EUUKOITUSYL76LVVRDILEFIHZP/action/replication_record"}},"created_at":"2026-07-05T09:40:12.014919+00:00","updated_at":"2026-07-05T09:40:12.014919+00:00"}