{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2018:I3FGM5C37LT4XMMGY725BYF7AS","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":"8104d59bc8839415bc7039d6275cf787a33084faa86ceb478ddc9e681b2d4844","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2018-03-05T08:30:06Z","title_canon_sha256":"fdfad717fb5f4654b61351048ef0014a4a2e18ddf124199e6c7ffd3cfd663c02"},"schema_version":"1.0","source":{"id":"1803.01556","kind":"arxiv","version":4}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1803.01556","created_at":"2026-05-18T00:16:19Z"},{"alias_kind":"arxiv_version","alias_value":"1803.01556v4","created_at":"2026-05-18T00:16:19Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1803.01556","created_at":"2026-05-18T00:16:19Z"},{"alias_kind":"pith_short_12","alias_value":"I3FGM5C37LT4","created_at":"2026-05-18T12:32:28Z"},{"alias_kind":"pith_short_16","alias_value":"I3FGM5C37LT4XMMG","created_at":"2026-05-18T12:32:28Z"},{"alias_kind":"pith_short_8","alias_value":"I3FGM5C3","created_at":"2026-05-18T12:32:28Z"}],"graph_snapshots":[{"event_id":"sha256:0130326b80ddd33436aa90c27bdf37e35e6cb51326e7420562ef12381dc97d09","target":"graph","created_at":"2026-05-18T00:16:19Z","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"},"paper":{"abstract_excerpt":"We discuss a theoretical approach that employs machine learning potential energy surfaces (ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6-aminopyrimidine as a typical example. The Zhu-Nakamura theory is employed in the surface hopping dynamics, which does not require the calculation of the nonadiabatic coupling vectors. The kernel ridge regression is used in the construction of the adiabatic PESs. In the nonadiabatic dynamics simulation, we use ML-PESs for most geometries and switch back to the electronic structure calculations for a few geometries either ne","authors_text":"Deping Hu, Lingyue Li, Xusong Li, Yu Xie, Zhenggang Lan","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2018-03-05T08:30:06Z","title":"Inclusion of machine learning kernel ridge regression potential energy surfaces in on-the-fly nonadiabatic molecular dynamics simulation"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1803.01556","kind":"arxiv","version":4},"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":"sha256:888c45113c5d30a4ea889f01aec28ae35a0775fb53482a9d2a60039e011e4af6","target":"record","created_at":"2026-05-18T00:16:19Z","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":"8104d59bc8839415bc7039d6275cf787a33084faa86ceb478ddc9e681b2d4844","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2018-03-05T08:30:06Z","title_canon_sha256":"fdfad717fb5f4654b61351048ef0014a4a2e18ddf124199e6c7ffd3cfd663c02"},"schema_version":"1.0","source":{"id":"1803.01556","kind":"arxiv","version":4}},"canonical_sha256":"46ca66745bfae7cbb186c7f5d0e0bf048be002d8913403efa9a976082b9cc87b","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"46ca66745bfae7cbb186c7f5d0e0bf048be002d8913403efa9a976082b9cc87b","first_computed_at":"2026-05-18T00:16:19.206619Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:16:19.206619Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"Y3uoHIIrwXF9Urh5kNhTw8hD5mNZbV8BwEI0Qe19B3ZIs5rTqypZXgh6Py7AjxEcnZd/8E26691oo0cNeFGLCQ==","signature_status":"signed_v1","signed_at":"2026-05-18T00:16:19.207055Z","signed_message":"canonical_sha256_bytes"},"source_id":"1803.01556","source_kind":"arxiv","source_version":4}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:888c45113c5d30a4ea889f01aec28ae35a0775fb53482a9d2a60039e011e4af6","sha256:0130326b80ddd33436aa90c27bdf37e35e6cb51326e7420562ef12381dc97d09"],"state_sha256":"b18f003843d46138e0a1e0695070f8491c9018a4bbef7e16bc8955ff957c6b2d"}