Lightweight Geometric Deep Learning for Molecular Modelling in Catalyst Discovery (2404.10003v1)

Abstract: New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable. The Open Catalyst Project aims to apply advances in graph neural networks (GNNs) to accelerate progress in catalyst discovery, replacing Density Functional Theory-based (DFT) approaches that are computationally burdensome. Current approaches involve scaling GNNs to over 1 billion parameters, pushing the problem out of reach for a vast majority of machine learning practitioner around the world. This study aims to evaluate the performance and insights gained from using more lightweight approaches for this task that are more approachable for smaller teams to encourage participation from individuals from diverse backgrounds. By implementing robust design patterns like geometric and symmetric message passing, we were able to train a GNN model that reached a MAE of 0.0748 in predicting the per-atom forces of adsorbate-surface interactions, rivaling established model architectures like SchNet and DimeNet++ while using only a fraction of trainable parameters.