# Predicting Density of States via Multi-modal Transformer

arXiv: https://arxiv.org/abs/2303.07000 · HTML: https://mlsanity.com/paper/2303.07000/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 7 of its 24 references that are in the map.
- First posted on arXiv 13 Mar 2023.

## Builds on (most cited first, 7 of 7)

- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Relational inductive biases, deep learning, and graph networks](https://mlsanity.com/paper/1806.01261/) (2018)
- [Multimodal Machine Learning: A Survey and Taxonomy](https://mlsanity.com/paper/1705.09406/) (2017)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [Clebsch-Gordan Nets: a Fully Fourier Space Spherical Convolutional Neural Network](https://mlsanity.com/paper/1806.09231/) (2018)
- [Learning Deep Structure-Preserving Image-Text Embeddings](https://mlsanity.com/paper/1511.06078/) (2015)

## Abstract (arXiv)

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 a model 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 https://github.com/HeewoongNoh/DOSTransformer.