{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2022:BEYOLFLQBBBD7UF64WGIO5RBOS","short_pith_number":"pith:BEYOLFLQ","canonical_record":{"source":{"id":"2208.04942","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-08-08T19:16:13Z","cross_cats_sorted":[],"title_canon_sha256":"a43281ce96044f9aa2dbbfab64807a8f0a22be51af752f3d067ee54bba5dd29b","abstract_canon_sha256":"97e795b95fb7f0b9755dda58422b49cde7ba8de460651b3cc0597459fa63f69e"},"schema_version":"1.0"},"canonical_sha256":"0930e5957008423fd0bee58c87762174ae6b7e6930e5b9cbd464acca4e2bef12","source":{"kind":"arxiv","id":"2208.04942","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2208.04942","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"arxiv_version","alias_value":"2208.04942v2","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2208.04942","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_12","alias_value":"BEYOLFLQBBBD","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_16","alias_value":"BEYOLFLQBBBD7UF6","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_8","alias_value":"BEYOLFLQ","created_at":"2026-07-05T05:11:24Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2022:BEYOLFLQBBBD7UF64WGIO5RBOS","target":"record","payload":{"canonical_record":{"source":{"id":"2208.04942","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-08-08T19:16:13Z","cross_cats_sorted":[],"title_canon_sha256":"a43281ce96044f9aa2dbbfab64807a8f0a22be51af752f3d067ee54bba5dd29b","abstract_canon_sha256":"97e795b95fb7f0b9755dda58422b49cde7ba8de460651b3cc0597459fa63f69e"},"schema_version":"1.0"},"canonical_sha256":"0930e5957008423fd0bee58c87762174ae6b7e6930e5b9cbd464acca4e2bef12","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:11:24.113996Z","signature_b64":"UxqBDDj/eFS/7ll42kOuN7O0oVSrvUiAK9jhDyCI6+SgGTsXcZ3Ko/FqaIk6Xbd/ifymlYBIkHbiMoF4bXZmBg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"0930e5957008423fd0bee58c87762174ae6b7e6930e5b9cbd464acca4e2bef12","last_reissued_at":"2026-07-05T05:11:24.113531Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:11:24.113531Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2208.04942","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T05:11:24Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"XwqlBW+XwkGwJZqkBKKKxruElMwJzjxP5y2Q/we0Ay1V9WdywRVxyYiPUiUEwr4rThDuLxdziN1npbLkCt1uCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-06T19:59:07.913741Z"},"content_sha256":"78c02a52bf70cdb5b67a05efae9c6e393dbddb70ec974f68bd55e1bd04756bc3","schema_version":"1.0","event_id":"sha256:78c02a52bf70cdb5b67a05efae9c6e393dbddb70ec974f68bd55e1bd04756bc3"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2022:BEYOLFLQBBBD7UF64WGIO5RBOS","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Rare Event Kinetics from Adaptive Bias Enhanced Sampling","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Dhiman Ray, Michele Invernizzi, Michele Parrinello, Narjes Ansari, Valerio Rizzi","submitted_at":"2022-08-08T19:16:13Z","abstract_excerpt":"We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the On-the-fly-Probability-Enhanced-Sampling (OPES) approach [Invernizzi and Parrinello, JPC Lett. 2020], which has been recently developed for calculating converged free energy surfaces for complex systems. In this paper, we describe the theoretical details of the OPES flooding technique and demonstrate the application on three systems of increasing complexity: barrier crossing in a two-dimensional double well"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2208.04942","kind":"arxiv","version":2},"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/2208.04942/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"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T05:11:24Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"19jbDCni2pIec3RnqsY32r6EnUAbpPayh/CxpoFK5MbTOTz2Ng8R2AwCpCSUdoYTd719QsEgHkbhMT7uKn7iCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-06T19:59:07.914238Z"},"content_sha256":"24583dbb0d3271447db913e5adfb833568687266d155116a448be57f150d0b6d","schema_version":"1.0","event_id":"sha256:24583dbb0d3271447db913e5adfb833568687266d155116a448be57f150d0b6d"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/bundle.json","state_url":"https://pith.science/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-08-06T19:59:07Z","links":{"resolver":"https://pith.science/pith/BEYOLFLQBBBD7UF64WGIO5RBOS","bundle":"https://pith.science/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/bundle.json","state":"https://pith.science/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/state.json","well_known_bundle":"https://pith.science/.well-known/pith/BEYOLFLQBBBD7UF64WGIO5RBOS/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2022:BEYOLFLQBBBD7UF64WGIO5RBOS","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":"97e795b95fb7f0b9755dda58422b49cde7ba8de460651b3cc0597459fa63f69e","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-08-08T19:16:13Z","title_canon_sha256":"a43281ce96044f9aa2dbbfab64807a8f0a22be51af752f3d067ee54bba5dd29b"},"schema_version":"1.0","source":{"id":"2208.04942","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2208.04942","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"arxiv_version","alias_value":"2208.04942v2","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2208.04942","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_12","alias_value":"BEYOLFLQBBBD","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_16","alias_value":"BEYOLFLQBBBD7UF6","created_at":"2026-07-05T05:11:24Z"},{"alias_kind":"pith_short_8","alias_value":"BEYOLFLQ","created_at":"2026-07-05T05:11:24Z"}],"graph_snapshots":[{"event_id":"sha256:24583dbb0d3271447db913e5adfb833568687266d155116a448be57f150d0b6d","target":"graph","created_at":"2026-07-05T05:11:24Z","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/2208.04942/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the On-the-fly-Probability-Enhanced-Sampling (OPES) approach [Invernizzi and Parrinello, JPC Lett. 2020], which has been recently developed for calculating converged free energy surfaces for complex systems. In this paper, we describe the theoretical details of the OPES flooding technique and demonstrate the application on three systems of increasing complexity: barrier crossing in a two-dimensional double well","authors_text":"Dhiman Ray, Michele Invernizzi, Michele Parrinello, Narjes Ansari, Valerio Rizzi","cross_cats":[],"headline":"","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-08-08T19:16:13Z","title":"Rare Event Kinetics from Adaptive Bias Enhanced Sampling"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2208.04942","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":"sha256:78c02a52bf70cdb5b67a05efae9c6e393dbddb70ec974f68bd55e1bd04756bc3","target":"record","created_at":"2026-07-05T05:11:24Z","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":"97e795b95fb7f0b9755dda58422b49cde7ba8de460651b3cc0597459fa63f69e","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-08-08T19:16:13Z","title_canon_sha256":"a43281ce96044f9aa2dbbfab64807a8f0a22be51af752f3d067ee54bba5dd29b"},"schema_version":"1.0","source":{"id":"2208.04942","kind":"arxiv","version":2}},"canonical_sha256":"0930e5957008423fd0bee58c87762174ae6b7e6930e5b9cbd464acca4e2bef12","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"0930e5957008423fd0bee58c87762174ae6b7e6930e5b9cbd464acca4e2bef12","first_computed_at":"2026-07-05T05:11:24.113531Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T05:11:24.113531Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"UxqBDDj/eFS/7ll42kOuN7O0oVSrvUiAK9jhDyCI6+SgGTsXcZ3Ko/FqaIk6Xbd/ifymlYBIkHbiMoF4bXZmBg==","signature_status":"signed_v1","signed_at":"2026-07-05T05:11:24.113996Z","signed_message":"canonical_sha256_bytes"},"source_id":"2208.04942","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:78c02a52bf70cdb5b67a05efae9c6e393dbddb70ec974f68bd55e1bd04756bc3","sha256:24583dbb0d3271447db913e5adfb833568687266d155116a448be57f150d0b6d"],"state_sha256":"f6f320e0d94dc459b5eaefc0ab93dfea19be288f93ad4a254e787c0b8f50cf6a"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"G2w0Afd4Aac0qNfaXn3saFviiA7qBHN0ZFPh5m5CJhvpaE3eTOxx3h8BjDLul6bm1Z5DzIKR14eBvhy+105oCA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-06T19:59:07.917953Z","bundle_sha256":"4421cf36391092ee220063ac805439c8e6208d29d5a6b69d8b0dc784fe60b872"}}