{"paper":{"title":"Leveraging Domain Adaptation for Accurate Machine Learning Predictions of New Halide Perovskites","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Brian DeCost, Charles Musgrave, Christopher Sutton, Dipannoy Das Gupta, Qi Zhang, Santosh Adhikari, Suxuen Yew, Zachary J. L. Bare","submitted_at":"2024-01-19T19:26:44Z","abstract_excerpt":"We combine graph neural networks (GNN) with an inexpensive and reliable structure generation approach based on the bond-valence method (BVM) to train accurate machine learning models for screening 222,960 halide perovskites using statistical estimates of the DFT/PBE formation energy (Ef), and the PBE and HSE band gaps (Eg). The GNNs were fined tuned using domain adaptation (DA) from a source model, which yields a factor of 1.8 times improvement in Ef and 1.2 - 1.35 times improvement in HSE Eg compared to direct training (i.e., without DA). Using these two ML models, 48 compounds were identifie"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2401.10998","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/2401.10998/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"}