{"paper":{"title":"Generalized Path Reweighting and History-Dependent Free Energies","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"Generalized path reweighting yields exact thermodynamic and kinetic quantities from Infinity-RETIS, including history-dependent free energies that incorporate kinetic factors.","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"An Ghysels, Daniel T. Zhang, Elias Wils, Sina Safaei, Titus S. van Erp","submitted_at":"2026-02-05T15:48:32Z","abstract_excerpt":"Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output, enabling the evaluation of diverse thermodynamic and kinetic quantities, including reaction prediction metrics, activation barriers, committor functions, and free energies. The recently developed Infinity-RETIS algorithm boosts parallel efficiency through asynchronous replica exchanges in the infinite-swap limit, eliminating the wall-time bottlenecks of conventiona"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"We derive expressions demonstrating how exact dynamic and thermodynamic variables can be computed. ... these conditional free energies can reveal kinetically relevant barriers that may be misrepresented by standard unconditional free energies.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The generalized reweighting expressions remain exact when applied to the fractional samples and biased sampling distributions introduced by the asynchronous exchanges in Infinity-RETIS.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"Generalized path reweighting for Infinity-RETIS enables exact computation of dynamic and thermodynamic variables including history-dependent free energies influenced by kinetics.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Generalized path reweighting yields exact thermodynamic and kinetic quantities from Infinity-RETIS, including history-dependent free energies that incorporate kinetic factors.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"ac6c2ddb5e925f3570f7ede30d2a2948412a55792f8cbeb79b77102a13fb5a7f"},"source":{"id":"2602.05793","kind":"arxiv","version":2},"verdict":{"id":"c8058a34-e570-4521-99ef-53f4329384fb","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-16T06:55:38.393563Z","strongest_claim":"We derive expressions demonstrating how exact dynamic and thermodynamic variables can be computed. ... these conditional free energies can reveal kinetically relevant barriers that may be misrepresented by standard unconditional free energies.","one_line_summary":"Generalized path reweighting for Infinity-RETIS enables exact computation of dynamic and thermodynamic variables including history-dependent free energies influenced by kinetics.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The generalized reweighting expressions remain exact when applied to the fractional samples and biased sampling distributions introduced by the asynchronous exchanges in Infinity-RETIS.","pith_extraction_headline":"Generalized path reweighting yields exact thermodynamic and kinetic quantities from Infinity-RETIS, including history-dependent free energies that incorporate kinetic factors."},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":1,"snapshot_sha256":"976962954dea0cc2ef3aaa1053038f4e533502bb8b9e0624c029aebf11de1c63"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}