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Abstract

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuel synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than in related fields. To address this, we developed the OC20 dataset, consisting of 1,281,040 density functional theory (DFT) relaxations (∼264,890,000 single-point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with predefined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, and DimeNet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources as well as a public leader board to encourage community contributions to solve these important tasks.

Open Catalyst 2020 (OC20) Dataset and Community Challenges

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Abstract

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