{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:DECPLZTV54KSSEASEGCZAUQIDI","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":"01a94ef1b757e132415178207fe47c31a20eb68d7e6743c3d7c81d01ef90278d","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-02-24T15:11:11Z","title_canon_sha256":"5a3c4d71a8ee0c55ed6f39b6c23bab36922d2fde7e7a67c58319aee289277141"},"schema_version":"1.0","source":{"id":"2502.17233","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2502.17233","created_at":"2026-07-05T10:59:27Z"},{"alias_kind":"arxiv_version","alias_value":"2502.17233v2","created_at":"2026-07-05T10:59:27Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2502.17233","created_at":"2026-07-05T10:59:27Z"},{"alias_kind":"pith_short_12","alias_value":"DECPLZTV54KS","created_at":"2026-07-05T10:59:27Z"},{"alias_kind":"pith_short_16","alias_value":"DECPLZTV54KSSEAS","created_at":"2026-07-05T10:59:27Z"},{"alias_kind":"pith_short_8","alias_value":"DECPLZTV","created_at":"2026-07-05T10:59:27Z"}],"graph_snapshots":[{"event_id":"sha256:2d0bb8f70bc51d632da66ea40466cdf7e6c1a013dd9ae327ee93131ddc534236","target":"graph","created_at":"2026-07-05T10:59:27Z","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/2502.17233/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development. Despite recent progresses in molecular dynamics (MD) simulations, such as advanced polarizable force fields and enhanced-sampling techniques, estimating absolute binding free energies (ABFE) remains computationally challenging. To overcome these difficulties, we introduce a highly efficient, hybrid methodology that couples the Lambda-Adaptive Biasing Force (L","authors_text":"Antoine Gagelin, F\\'elix Aviat, Florent H\\'edin, Jean-Philip Piquemal, J\\'er\\^ome H\\'enin, Louis Lagard\\`ere, Narjes Ansari, Zhifeng Francis Jing","cross_cats":["q-bio.BM"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-02-24T15:11:11Z","title":"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2502.17233","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:f739c3e9b01b7a5f03228663f25fa417b06c903a167c69dff47f8bbbc1e062a9","target":"record","created_at":"2026-07-05T10:59:27Z","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":"01a94ef1b757e132415178207fe47c31a20eb68d7e6743c3d7c81d01ef90278d","cross_cats_sorted":["q-bio.BM"],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-02-24T15:11:11Z","title_canon_sha256":"5a3c4d71a8ee0c55ed6f39b6c23bab36922d2fde7e7a67c58319aee289277141"},"schema_version":"1.0","source":{"id":"2502.17233","kind":"arxiv","version":2}},"canonical_sha256":"1904f5e675ef1529101221859052081a32f6fb9ddc2408ebe3893c9b97489f33","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"1904f5e675ef1529101221859052081a32f6fb9ddc2408ebe3893c9b97489f33","first_computed_at":"2026-07-05T10:59:27.435053Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T10:59:27.435053Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"kxUBcmPJDXXH0g1VXeQBUZB7QirEeRQ/+xAKePgFIW4XPSc7wy1qxDnxIa92MbuPQOD+ter7KdSC9lRDSJguBA==","signature_status":"signed_v1","signed_at":"2026-07-05T10:59:27.435635Z","signed_message":"canonical_sha256_bytes"},"source_id":"2502.17233","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:f739c3e9b01b7a5f03228663f25fa417b06c903a167c69dff47f8bbbc1e062a9","sha256:2d0bb8f70bc51d632da66ea40466cdf7e6c1a013dd9ae327ee93131ddc534236"],"state_sha256":"1774b5184183a48216b20c7b72b0b3e277185321312aa5c0892be97dccc68a6a"}