{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2015:IY3PQ3CQIZFBL26SJLKWU2KRB7","short_pith_number":"pith:IY3PQ3CQ","canonical_record":{"source":{"id":"1509.06145","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2015-09-21T08:43:54Z","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"title_canon_sha256":"5dac566853f965303edb0264293c5a0827c54a62fa9726d9fbba3de8b6e2b8ad","abstract_canon_sha256":"3cdf8efaf1fa924d1e25c756da76c0baf74bf2cc0685657be5876a5da1209661"},"schema_version":"1.0"},"canonical_sha256":"4636f86c50464a15ebd24ad56a69510fcf93b585cc858c2610a037fa09c2b4c8","source":{"kind":"arxiv","id":"1509.06145","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1509.06145","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"arxiv_version","alias_value":"1509.06145v3","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1509.06145","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"pith_short_12","alias_value":"IY3PQ3CQIZFB","created_at":"2026-05-18T12:29:27Z"},{"alias_kind":"pith_short_16","alias_value":"IY3PQ3CQIZFBL26S","created_at":"2026-05-18T12:29:27Z"},{"alias_kind":"pith_short_8","alias_value":"IY3PQ3CQ","created_at":"2026-05-18T12:29:27Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2015:IY3PQ3CQIZFBL26SJLKWU2KRB7","target":"record","payload":{"canonical_record":{"source":{"id":"1509.06145","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2015-09-21T08:43:54Z","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"title_canon_sha256":"5dac566853f965303edb0264293c5a0827c54a62fa9726d9fbba3de8b6e2b8ad","abstract_canon_sha256":"3cdf8efaf1fa924d1e25c756da76c0baf74bf2cc0685657be5876a5da1209661"},"schema_version":"1.0"},"canonical_sha256":"4636f86c50464a15ebd24ad56a69510fcf93b585cc858c2610a037fa09c2b4c8","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:16:17.947736Z","signature_b64":"5Qnk9CnswFdC6/oa5tmSMloXTo+WqXqZMN1XRzrgKSitpjkSq48OtxqZMXH72rzbfuzmVK6cg8lygNFzTGwSAw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"4636f86c50464a15ebd24ad56a69510fcf93b585cc858c2610a037fa09c2b4c8","last_reissued_at":"2026-05-18T01:16:17.946975Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:16:17.946975Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1509.06145","source_version":3,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T01:16:17Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"v+ZP2J/IN+NOyMZ7DkXPj1ybWU496t8TAugwcQQYqnCtDQdIxVWhGhb1OhFiblP16d2aCdQ+RUnEr+J6niA5Dg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-28T19:56:43.562641Z"},"content_sha256":"6c48aad6b6a94c3d65cb37dec8f11433e23ca5df9564ef0629d3af77acf9a17d","schema_version":"1.0","event_id":"sha256:6c48aad6b6a94c3d65cb37dec8f11433e23ca5df9564ef0629d3af77acf9a17d"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2015:IY3PQ3CQIZFBL26SJLKWU2KRB7","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Caliber based spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.soft","physics.chem-ph"],"primary_cat":"cond-mat.stat-mech","authors_text":"B. J. Berne, Pratyush Tiwary","submitted_at":"2015-09-21T08:43:54Z","abstract_excerpt":"In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CV) or reaction coordinates. A vast array of enhanced sampling methods are based on the identification and biasing of these low-dimensional order parameters, whose fluctuations are important in driving rare events of interest. Here describe a new algorithm for finding optimal low-dimensional collective variables for use in enhanced sampling biasing methods like umbrella sampling, metadynamics and related "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1509.06145","kind":"arxiv","version":3},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"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":"2026-05-18T01:16:17Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"FieAUPnw+EgDJBOU9b6SiEeFJM/zMfzHx+pBhWSGPQMudSXKd1dac4rHyGBzAuuisCjoeGZppH+kUptWV2j+DQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-28T19:56:43.563327Z"},"content_sha256":"3c9771b0354c18664f64a98dfba883b8df8d06c23c2f6356c182e015941ec4d2","schema_version":"1.0","event_id":"sha256:3c9771b0354c18664f64a98dfba883b8df8d06c23c2f6356c182e015941ec4d2"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/bundle.json","state_url":"https://pith.science/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/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":"2026-05-28T19:56:43Z","links":{"resolver":"https://pith.science/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7","bundle":"https://pith.science/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/bundle.json","state":"https://pith.science/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/state.json","well_known_bundle":"https://pith.science/.well-known/pith/IY3PQ3CQIZFBL26SJLKWU2KRB7/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2015:IY3PQ3CQIZFBL26SJLKWU2KRB7","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":"3cdf8efaf1fa924d1e25c756da76c0baf74bf2cc0685657be5876a5da1209661","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2015-09-21T08:43:54Z","title_canon_sha256":"5dac566853f965303edb0264293c5a0827c54a62fa9726d9fbba3de8b6e2b8ad"},"schema_version":"1.0","source":{"id":"1509.06145","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1509.06145","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"arxiv_version","alias_value":"1509.06145v3","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1509.06145","created_at":"2026-05-18T01:16:17Z"},{"alias_kind":"pith_short_12","alias_value":"IY3PQ3CQIZFB","created_at":"2026-05-18T12:29:27Z"},{"alias_kind":"pith_short_16","alias_value":"IY3PQ3CQIZFBL26S","created_at":"2026-05-18T12:29:27Z"},{"alias_kind":"pith_short_8","alias_value":"IY3PQ3CQ","created_at":"2026-05-18T12:29:27Z"}],"graph_snapshots":[{"event_id":"sha256:3c9771b0354c18664f64a98dfba883b8df8d06c23c2f6356c182e015941ec4d2","target":"graph","created_at":"2026-05-18T01:16:17Z","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":"In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CV) or reaction coordinates. A vast array of enhanced sampling methods are based on the identification and biasing of these low-dimensional order parameters, whose fluctuations are important in driving rare events of interest. Here describe a new algorithm for finding optimal low-dimensional collective variables for use in enhanced sampling biasing methods like umbrella sampling, metadynamics and related ","authors_text":"B. J. Berne, Pratyush Tiwary","cross_cats":["cond-mat.soft","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2015-09-21T08:43:54Z","title":"Caliber based spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1509.06145","kind":"arxiv","version":3},"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":"sha256:6c48aad6b6a94c3d65cb37dec8f11433e23ca5df9564ef0629d3af77acf9a17d","target":"record","created_at":"2026-05-18T01:16:17Z","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":"3cdf8efaf1fa924d1e25c756da76c0baf74bf2cc0685657be5876a5da1209661","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2015-09-21T08:43:54Z","title_canon_sha256":"5dac566853f965303edb0264293c5a0827c54a62fa9726d9fbba3de8b6e2b8ad"},"schema_version":"1.0","source":{"id":"1509.06145","kind":"arxiv","version":3}},"canonical_sha256":"4636f86c50464a15ebd24ad56a69510fcf93b585cc858c2610a037fa09c2b4c8","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"4636f86c50464a15ebd24ad56a69510fcf93b585cc858c2610a037fa09c2b4c8","first_computed_at":"2026-05-18T01:16:17.946975Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T01:16:17.946975Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"5Qnk9CnswFdC6/oa5tmSMloXTo+WqXqZMN1XRzrgKSitpjkSq48OtxqZMXH72rzbfuzmVK6cg8lygNFzTGwSAw==","signature_status":"signed_v1","signed_at":"2026-05-18T01:16:17.947736Z","signed_message":"canonical_sha256_bytes"},"source_id":"1509.06145","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:6c48aad6b6a94c3d65cb37dec8f11433e23ca5df9564ef0629d3af77acf9a17d","sha256:3c9771b0354c18664f64a98dfba883b8df8d06c23c2f6356c182e015941ec4d2"],"state_sha256":"6812119447ea4dd5fb31ad1e1577bd315916636d9f6c691b5687a57403d471f7"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"VIO4Zc3pr/qvpBurQzb18zaLJ242sRWka+VMtCQPCy6qTfJ+o7GAq3AUKExc1t1IKrJTCNvHvXqE2HHiaGelAg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-28T19:56:43.566802Z","bundle_sha256":"931359d833449e210f83bc37de61683e24cdf5ffb51d8f38b8efc773b7c7ac60"}}