Material transformers: deep learning language models for generative materials design

نویسندگان

چکیده

Abstract Pre-trained transformer language models (LMs) on large unlabeled corpus have produced state-of-the-art results in natural processing, organic molecule design, and protein sequence generation. However, no such been applied to learn the composition patterns for generative design of material compositions. Here we train a series seven modern (GPT, GPT-2, GPT-Neo, GPT-J, BLMM, BART, RoBERTa) materials using expanded formulas ICSD, OQMD, Materials Projects databases. Six different datasets with/out non-charge-neutral or EB samples are used benchmark performances uncover biases Our experiments show that transformers based causal LMs can generate chemically valid compositions with as high 97.61% be charge neutral 91.22% electronegativity balanced, which has more than six times higher enrichment compared baseline pseudo-random sampling algorithm. also demonstrate generation novelty their potential new discovery is proved by capability recover leave-out materials. We find properties generated tailored training selected sets high-bandgap samples. each own preference terms running time complexity varies lot. our discover set validated density functional theory calculations. All trained code accessed freely at http://www.github.com/usccolumbia/MTransformer .

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ژورنال

عنوان ژورنال: Machine learning: science and technology

سال: 2023

ISSN: ['2632-2153']

DOI: https://doi.org/10.1088/2632-2153/acadcd