{"paper":{"title":"Representation of compounds for machine-learning prediction of physical properties","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Akira Takahashi, Atsuto Seko, Hiroyuki Hayashi, Isao Tanaka, Keita Nakayama","submitted_at":"2016-11-26T00:47:20Z","abstract_excerpt":"The representations of a compound, called \"descriptors\" or \"features\", play an essential role in constructing a machine-learning model of its physical properties. In this study, we adopt a procedure for generating a systematic set of descriptors from simple elemental and structural representations. First it is applied to a large dataset composed of the cohesive energy for about 18000 compounds computed by density functional theory (DFT) calculation. As a result, we obtain a kernel ridge prediction model with a prediction error of 0.041 eV/atom, which is close to the \"chemical accuracy\" of 1 kc"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1611.08645","kind":"arxiv","version":2},"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"}