{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2026:NSCH3ZWUXV6O3ZXTC73ME4OO53","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":"b3d5bc0f800ad346af4d1aeae1acaec68ade4e318e796c1eea841f21a69038b7","cross_cats_sorted":["q-bio.QM","stat.AP"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-22T22:32:30Z","title_canon_sha256":"d8cab2523b5b880cd5ead3743d9bd1c06d0a45e5d18c0bbf50bfd9a402025ce8"},"schema_version":"1.0","source":{"id":"2607.20766","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.20766","created_at":"2026-07-24T00:23:33Z"},{"alias_kind":"arxiv_version","alias_value":"2607.20766v1","created_at":"2026-07-24T00:23:33Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.20766","created_at":"2026-07-24T00:23:33Z"},{"alias_kind":"pith_short_12","alias_value":"NSCH3ZWUXV6O","created_at":"2026-07-24T00:23:33Z"},{"alias_kind":"pith_short_16","alias_value":"NSCH3ZWUXV6O3ZXT","created_at":"2026-07-24T00:23:33Z"},{"alias_kind":"pith_short_8","alias_value":"NSCH3ZWU","created_at":"2026-07-24T00:23:33Z"}],"graph_snapshots":[{"event_id":"sha256:3d64d569e0510e362b36aa4f027ec29fe78463be2ef7708b36e63e98f3842d94","target":"graph","created_at":"2026-07-24T00:23:33Z","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/2607.20766/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Gaussian descriptions of molecular shape underpin 3D shape-based virtual screening, but existing methods evaluate Gaussian overlap analytically. The widely used first-order approximation is fast but systematically overestimates overlap, whereas the exact molecular volume requires a combinatorial inclusion-exclusion expansion. We introduce the first stochastic estimator of Gaussian shape overlap: an unbiased Monte Carlo method that importance-samples directly from a molecule's Gaussian mixture. The estimator reproduces analytic overlap without bias and extends to the exact union volume of all i","authors_text":"Alexandra V. Bochenkova, Egor I. Tuzharov, Yury Maximov","cross_cats":["q-bio.QM","stat.AP"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-22T22:32:30Z","title":"Importance-Sampling Estimation of Gaussian Molecular Shape Overlap: Exact Union Volumes and Confidence-Bounded Virtual Screening"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.20766","kind":"arxiv","version":1},"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":"sha256:9188fab4d7c8e5a52312877d889cfe31dc5b57de41d02886042380fc32930e14","target":"record","created_at":"2026-07-24T00:23:33Z","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":"b3d5bc0f800ad346af4d1aeae1acaec68ade4e318e796c1eea841f21a69038b7","cross_cats_sorted":["q-bio.QM","stat.AP"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-22T22:32:30Z","title_canon_sha256":"d8cab2523b5b880cd5ead3743d9bd1c06d0a45e5d18c0bbf50bfd9a402025ce8"},"schema_version":"1.0","source":{"id":"2607.20766","kind":"arxiv","version":1}},"canonical_sha256":"6c847de6d4bd7cede6f317f6c271ceeed8ff39c99941c5db1f9df13757d143c2","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"6c847de6d4bd7cede6f317f6c271ceeed8ff39c99941c5db1f9df13757d143c2","first_computed_at":"2026-07-24T00:23:33.308563Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-24T00:23:33.308563Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"2vpQBg5CtUsygpv9Sc4r12NPjqA3Yln7ortK4CiE2kNrA3zJQ1PARtXWBbUGXyLBMceQ/JOGJKIOW7WhcmWZDw==","signature_status":"signed_v1","signed_at":"2026-07-24T00:23:33.309485Z","signed_message":"canonical_sha256_bytes"},"source_id":"2607.20766","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:9188fab4d7c8e5a52312877d889cfe31dc5b57de41d02886042380fc32930e14","sha256:3d64d569e0510e362b36aa4f027ec29fe78463be2ef7708b36e63e98f3842d94"],"state_sha256":"680d995d1dce1eefb65fb1024c7df85adaf04a659a32fe1846316723d85b13db"}