{"paper":{"title":"Boltzmann-Expected Molecular Design with Decoupled Annealing Flows","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"stat.ML","authors_text":"Richard Beckmann, Roc\\'io Mercado, Ross Irwin, Selma Moqvist, Simon Olsson","submitted_at":"2026-07-21T19:08:50Z","abstract_excerpt":"Most 3D properties relevant to molecular design, including free energies and shape descriptors, are $\\textit{expectations}$ over the Boltzmann distribution over 3D configurations of a molecular graph. However, existing property-guided generative models tie each property to a single structure, ignoring the underlying ensemble. We recast 3D molecular design as $\\textbf{Boltzmann-expected design}$ and realise it with $\\textbf{DECAF}$ (Decoupled Annealing Flows), which factorise the joint distribution over graphs and coordinates into two conditional flow models: a graph-conditioned flow $p(x\\mid\\m"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.19519","kind":"arxiv","version":1},"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/2607.19519/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"}