{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2025:LCYT6A5VRZBW27RZPPFFHUJ2O3","short_pith_number":"pith:LCYT6A5V","schema_version":"1.0","canonical_sha256":"58b13f03b58e436d7e397bca53d13a76f359588a922a742523e8e11a60a6d43e","source":{"kind":"arxiv","id":"2507.08854","version":1},"attestation_state":"computed","paper":{"title":"DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"physics.chem-ph","authors_text":"Binglan Wu, Bo Chen, Gen Long, Mingjun Xiao, Qingsong Yang, Wei Li, Xin Chen, Xuwei Liu","submitted_at":"2025-07-09T06:21:36Z","abstract_excerpt":"Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data and the vastness of the chemical space. In this work, we introduce DiffNMR, a novel end-to-end framework that leverages a conditional discrete diffusion model for de novo molecular structure elucidation from NMR spectra. DiffNMR refines molecular graphs iteratively through a diffusion-based generative process, ensuring global consistency and mitigating error "},"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":"2507.08854","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-07-09T06:21:36Z","cross_cats_sorted":["cs.LG"],"title_canon_sha256":"0dab4e2e47e481479517c3fc51d2dace1e402c9c604ea13043636389578fe7c7","abstract_canon_sha256":"171f32525ea98da80d54acc28c74ead9fb2d0b3489955336e0516423b00cfa1e"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T11:35:59.292779Z","signature_b64":"IHTztj/vPwiydZF4GBu9Tsq3KDUYqzHHcaL4bKKFsPAzEYzQ+b8fmFPDFsXF5go1DV/77LM3N5F04vsF3xR1Dg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"58b13f03b58e436d7e397bca53d13a76f359588a922a742523e8e11a60a6d43e","last_reissued_at":"2026-07-05T11:35:59.292287Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T11:35:59.292287Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"physics.chem-ph","authors_text":"Binglan Wu, Bo Chen, Gen Long, Mingjun Xiao, Qingsong Yang, Wei Li, Xin Chen, Xuwei Liu","submitted_at":"2025-07-09T06:21:36Z","abstract_excerpt":"Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data and the vastness of the chemical space. In this work, we introduce DiffNMR, a novel end-to-end framework that leverages a conditional discrete diffusion model for de novo molecular structure elucidation from NMR spectra. DiffNMR refines molecular graphs iteratively through a diffusion-based generative process, ensuring global consistency and mitigating error "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2507.08854","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/2507.08854/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":"2507.08854","created_at":"2026-07-05T11:35:59.292353+00:00"},{"alias_kind":"arxiv_version","alias_value":"2507.08854v1","created_at":"2026-07-05T11:35:59.292353+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2507.08854","created_at":"2026-07-05T11:35:59.292353+00:00"},{"alias_kind":"pith_short_12","alias_value":"LCYT6A5VRZBW","created_at":"2026-07-05T11:35:59.292353+00:00"},{"alias_kind":"pith_short_16","alias_value":"LCYT6A5VRZBW27RZ","created_at":"2026-07-05T11:35:59.292353+00:00"},{"alias_kind":"pith_short_8","alias_value":"LCYT6A5V","created_at":"2026-07-05T11:35:59.292353+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/LCYT6A5VRZBW27RZPPFFHUJ2O3","json":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3.json","graph_json":"https://pith.science/api/pith-number/LCYT6A5VRZBW27RZPPFFHUJ2O3/graph.json","events_json":"https://pith.science/api/pith-number/LCYT6A5VRZBW27RZPPFFHUJ2O3/events.json","paper":"https://pith.science/paper/LCYT6A5V"},"agent_actions":{"view_html":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3","download_json":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3.json","view_paper":"https://pith.science/paper/LCYT6A5V","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2507.08854&json=true","fetch_graph":"https://pith.science/api/pith-number/LCYT6A5VRZBW27RZPPFFHUJ2O3/graph.json","fetch_events":"https://pith.science/api/pith-number/LCYT6A5VRZBW27RZPPFFHUJ2O3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3/action/storage_attestation","attest_author":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3/action/author_attestation","sign_citation":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3/action/citation_signature","submit_replication":"https://pith.science/pith/LCYT6A5VRZBW27RZPPFFHUJ2O3/action/replication_record"}},"created_at":"2026-07-05T11:35:59.292353+00:00","updated_at":"2026-07-05T11:35:59.292353+00:00"}