Molecular screening for solid–solid phase transitions by machine learning

Daisuke Takagi; Kazuki Ishizaki; Toru Asahi; Takuya Taniguchi

doi:10.1039/d3dd00034f

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Molecular screening for solid–solid phase transitions by machine learning

Daisuke Takagi Kazuki Ishizaki Toru Asahi Takuya Taniguchi

Year: 2023 Journal: Digital Discovery Vol: 2 (4)Pages: 1126-1133 Publisher: Royal Society of Chemistry

DOI: 10.1039/d3dd00034f

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Abstract

The solid–solid phase transition in molecular solids can be predicted by positive-unlabeled learning using molecular descriptors.

Keywords:

Molecular solid Phase transition Phase (matter) Solid surface Solid solution Materials science Computer science Chemical physics Chemistry Physics Thermodynamics Molecule Organic chemistry Metallurgy

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Machine Learning in Materials Science

Physical Sciences → Materials Science → Materials Chemistry

Computational Drug Discovery Methods

Physical Sciences → Computer Science → Computational Theory and Mathematics

Crystallography and molecular interactions

Physical Sciences → Chemistry → Physical and Theoretical Chemistry

Molecular screening for solid–solid phase transitions by machine learning

Abstract

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