The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science

Published: 20 Jul 2023, Last Modified: 20 Jul 2023Accepted by TMLREveryoneRevisionsBibTeX
Abstract: We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our toolkit provides: 1. A scalable machine learning workflow for materials science leveraging PyTorch Lightning, which enables seamless scaling across different computation capabilities (laptop, server, cluster) and hardware platforms (CPU, GPU, XPU). 2. Deep Graph Library (DGL) support for rapid graph neural network prototyping and development. By publishing and sharing this toolkit with the research community via open-source release, we hope to: 1. Lower the entry barrier for new machine learning researchers and practitioners that want to get started with the OpenCatalyst dataset, which presently comprises the largest computational materials science dataset. 2. Enable the scientific community to apply advanced machine learning tools to high-impact scientific challenges, such as modeling of materials behavior for clean energy applications. We demonstrate the capabilities of our framework by enabling three new equivariant neural network models for multiple OpenCatalyst tasks and arrive at promising results for compute scaling and model performance. The code of the framework and experiments presented in this is paper are publicly available at
Submission Length: Regular submission (no more than 12 pages of main content)
Changes Since Last Submission: We added additional performance metrics and hardware details for our experiments in the camera-ready submission. The link to the code is also included in the submission and the paper.
Assigned Action Editor: ~Cedric_Archambeau1
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Submission Number: 1005