Keywords: Graph Neural Networks, Atomic Simulations, Computational Chemistry
Abstract: Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change. However, the GNNs that have proven most effective for this task are memory intensive as they model higher-order interactions in the graphs such as those between triplets or quadruplets of atoms, making it challenging to scale these models. In this paper, we introduce Graph Parallelism, a method to distribute input graphs across multiple GPUs, enabling us to train very large GNNs with hundreds of millions or billions of parameters. We empirically evaluate our method by scaling up the recently proposed DimeNet++ and GemNet models by over an order of magnitude in the number of parameters. On the large-scale Open Catalyst 2020 (OC20) dataset, these graph-parallelized models lead to relative improvements of 1) 15% on the force MAE metric on the S2EF task and 2) 21% on the AFbT metric on the IS2RS task, establishing new state-of-the-art results.
One-sentence Summary: We scale GNNs used for modeling atomic simulations by an order of magnitude and obtain large performance improvements on the Open Catalyst 2020 dataset.