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)

Rotation Invariant Graph Neural Networks using Spin Convolutions. - Muhammed Shuaibi; Adeesh Kolluru; Abhishek Das; Aditya Grover; Anuroop Sriram; Zachary W. Ulissi; C. Lawrence Zitnick (CoRR, 2021)

Spherical Channels for Modeling Atomic Interactions. - Larry Zitnick; Abhishek Das; Adeesh Kolluru; Janice Lan; Muhammed Shuaibi; Anuroop Sriram; Zachary W. Ulissi; Brandon M. Wood (NeurIPS, 2022)

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)

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. - Nima Shoghi; Adeesh Kolluru; John R. Kitchin; Zachary W. Ulissi; C. Lawrence Zitnick; Brandon M. Wood (ICLR, 2024)

AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion. - Adeesh Kolluru; John R. Kitchin (ICML, 2024)

Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations. - Shagun Maheshwari; Janghoon Ock; Adeesh Kolluru; Amir Barati Farimani; John R. Kitchin (CoRR, 2025)