{"paper":{"title":"Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph","stat.ML"],"primary_cat":"physics.chem-ph","authors_text":"David M. Wilkins, Max Veit, Michele Ceriotti, Robert A. DiStasio Jr., Yang Yang","submitted_at":"2020-03-27T14:35:37Z","abstract_excerpt":"The molecular dipole moment ($\\boldsymbol{\\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). In this work, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression (SA-"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2003.12437","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2003.12437/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"}