# Optimized Crystallographic Graph Generation for Material Science

arXiv: https://arxiv.org/abs/2307.05380 · HTML: https://mlsanity.com/paper/2307.05380/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 14 references that are in the map.
- First posted on arXiv 7 Jun 2023.

## Builds on (most cited first, 8 of 8)

- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials](https://mlsanity.com/paper/1806.03146/) (2018)
- [Equivariant Message Passing Neural Network for Crystal Material Discovery](https://mlsanity.com/paper/2302.00485/) (2023)

## Abstract (arXiv)

Graph neural networks are widely used in machine learning applied to chemistry, and in particular for material science discovery. For crystalline materials, however, generating graph-based representation from geometrical information for neural networks is not a trivial task. The periodicity of crystalline needs efficient implementations to be processed in real-time under a massively parallel environment. With the aim of training graph-based generative models of new material discovery, we propose an efficient tool to generate cutoff graphs and k-nearest-neighbours graphs of periodic structures within GPU optimization. We provide pyMatGraph a Pytorch-compatible framework to generate graphs in real-time during the training of neural network architecture. Our tool can update a graph of a structure, making generative models able to update the geometry and process the updated graph during the forward propagation on the GPU side. Our code is publicly available at https://github.com/aklipf/mat-graph.