{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2024:GYBSTUKSNQBQWFJJK7CBCZ57RX","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":"b609749d15ceb048109730196e1ae27027978b8b4cdd8db18beffc51f137e72d","cross_cats_sorted":["cs.LG","stat.ML"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-06-20T14:14:59Z","title_canon_sha256":"035a5251faf60c2870aacb0657fe7997f8b83b5d2a576845a1dc6cc666585b18"},"schema_version":"1.0","source":{"id":"2406.14347","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2406.14347","created_at":"2026-07-05T09:48:33Z"},{"alias_kind":"arxiv_version","alias_value":"2406.14347v2","created_at":"2026-07-05T09:48:33Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2406.14347","created_at":"2026-07-05T09:48:33Z"},{"alias_kind":"pith_short_12","alias_value":"GYBSTUKSNQBQ","created_at":"2026-07-05T09:48:33Z"},{"alias_kind":"pith_short_16","alias_value":"GYBSTUKSNQBQWFJJ","created_at":"2026-07-05T09:48:33Z"},{"alias_kind":"pith_short_8","alias_value":"GYBSTUKS","created_at":"2026-07-05T09:48:33Z"}],"graph_snapshots":[{"event_id":"sha256:449db1cf09c3190de307315adaead4a0ea686c2cde31e535a5e28874c2ebed6c","target":"graph","created_at":"2026-07-05T09:48:33Z","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"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2406.14347/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called $\\nabla^2$DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data ","authors_text":"Alexander Telepov, Anton Alekseev, Anton Ber, Artem Tsypin, Artur Kadurin, Dmitry Protasov, Egor Rumiantsev, Elena Tutubalina, Ilya Shenbin, Konstantin Ushenin, Kuzma Khrabrov, Mikhail Shirokikh, Sergey Nikolenko","cross_cats":["cs.LG","stat.ML"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-06-20T14:14:59Z","title":"$\\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2406.14347","kind":"arxiv","version":2},"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:dd4f0d87e3e4ea0e38d43d4f447ff48ed48924cba36f535830fe17f3511d9d7c","target":"record","created_at":"2026-07-05T09:48:33Z","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":"b609749d15ceb048109730196e1ae27027978b8b4cdd8db18beffc51f137e72d","cross_cats_sorted":["cs.LG","stat.ML"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-06-20T14:14:59Z","title_canon_sha256":"035a5251faf60c2870aacb0657fe7997f8b83b5d2a576845a1dc6cc666585b18"},"schema_version":"1.0","source":{"id":"2406.14347","kind":"arxiv","version":2}},"canonical_sha256":"360329d1526c030b152957c41167bf8de4de94450a17e18ee72fa2f0939b8863","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"360329d1526c030b152957c41167bf8de4de94450a17e18ee72fa2f0939b8863","first_computed_at":"2026-07-05T09:48:33.815476Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T09:48:33.815476Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"4W0LBaQJNnvG0rnh3n7qvJqv7K/5y5d45qJndK84vv8Z+lSzGsv+WLXNJj+c7IWly8sSykqJNJ4WoDIYcr6YCw==","signature_status":"signed_v1","signed_at":"2026-07-05T09:48:33.816050Z","signed_message":"canonical_sha256_bytes"},"source_id":"2406.14347","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:dd4f0d87e3e4ea0e38d43d4f447ff48ed48924cba36f535830fe17f3511d9d7c","sha256:449db1cf09c3190de307315adaead4a0ea686c2cde31e535a5e28874c2ebed6c"],"state_sha256":"fe9ac61555f00a1ad9f8149ae22447e132aab4ca1223260139840ff82df50c3f"}