Dynamic Workflows for Routine Materials Discovery in Surface Science. - Kevin Tran; Aini Palizhati; Seoin Back; Zachary W. Ulissi (J. Chem. Inf. Model., 2018)

Toward Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks. - Aini Palizhati; Wen Zhong; Kevin Tran; Seoin Back; Zachary W. Ulissi (J. Chem. Inf. Model., 2019)

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 Challenge 2021: Competition Report. - Abhishek Das; Muhammed Shuaibi; Aini Palizhati; Siddharth Goyal; Aditya Grover; Adeesh Kolluru; Janice Lan; Ammar Rizvi; Anuroop Sriram; Brandon M. Wood; Devi Parikh; Zachary W. Ulissi; et al. (NeurIPS (Competition and Demos), 2021)

AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning. - Janice Lan; Aini Palizhati; Muhammed Shuaibi; Brandon M. Wood; Brook Wander; Abhishek Das; Matt Uyttendaele; C. Lawrence Zitnick; Zachary W. Ulissi (CoRR, 2022)