The Open Catalyst 2020 (OC20) Dataset and Community Challenges

TL;DR

The paper introduces the OC20 dataset with over 1.2 million DFT relaxations for catalyst modeling, along with baseline models and community challenges to advance machine learning in catalysis discovery.

Contribution

It provides a large, diverse dataset and baseline models for catalyst discovery, enabling generalization across compositions and configurations, and fostering community-driven progress.

Findings

Baseline models show room for improvement with larger models.

The dataset covers a wide range of materials and adsorbates.

Open resources and leaderboards encourage community contributions.

Abstract

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels 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 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 pre-defined 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, 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.