An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage. - C. Lawrence Zitnick; Lowik Chanussot; Abhishek Das; Siddharth Goyal; Javier Heras-Domingo; Caleb Ho; Weihua Hu; Thibaut Lavril; Aini Palizhati; Morgane Riviere; Muhammed Shuaibi; Anuroop Sriram; et al. (CoRR, 2020)

The Open Catalyst 2020 (OC20) Dataset and Community Challenges. - Lowik Chanussot; Abhishek Das; Siddharth Goyal; Thibaut Lavril; Muhammed Shuaibi; Morgane Riviere; Kevin Tran; Javier Heras-Domingo; Caleb Ho; Weihua Hu; Aini Palizhati; Anuroop Sriram; et al. (CoRR, 2020)

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis. - Richard Tran; Janice Lan; Muhammed Shuaibi; Siddharth Goyal; Brandon M. Wood; Abhishek Das; Javier Heras-Domingo; Adeesh Kolluru; Ammar Rizvi; Nima Shoghi; Anuroop Sriram; Zachary W. Ulissi; et al. (CoRR, 2022)

WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. - Rohan Yuri Sanspeur; Javier Heras-Domingo; John R. Kitchin; Zachary W. Ulissi (J. Chem. Inf. Model., 2023)

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. - Aaron G. Garrison; Javier Heras-Domingo; John R. Kitchin; Gabriel dos Passos Gomes; Zachary W. Ulissi; Samuel M. Blau (J. Chem. Inf. Model., 2023)