Predicting Density of States via Multi-modal TransformerDownload PDF

Published: 17 Mar 2023, Last Modified: 14 Jul 2024ml4materials-iclr2023 PosterReaders: Everyone
Keywords: Density of States, DOS, Crystals, Materials
Abstract: The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose to predict the DOS by reflecting the nature of DOS: DOS determines the general distribution of states as a function of energy. Specifically, we integrate the heterogeneous information obtained from the crystal structure and the energies via multi-modal transformer, thereby modeling the complex relationships between the atoms in the crystal structure, and various energy levels. Extensive experiments on two types of DOS, i.e., phonon DOS and electron DOS, with various real-world scenarios demonstrate the superiority of DOSTransformer. The source code for DOSTransformer is available at
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