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)

ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations. - Weihua Hu; Muhammed Shuaibi; Abhishek Das; Siddharth Goyal; Anuroop Sriram; Jure Leskovec; Devi Parikh; C. Lawrence Zitnick (CoRR, 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)

Enabling robust offline active learning for machine learning potentials using simple physics-based priors. - Muhammed Shuaibi; Saurabh Sivakumar; Rui Qi Chen; Zachary W. Ulissi (Mach. Learn. Sci. Technol., 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)

How Do Graph Networks Generalize to Large and Diverse Molecular Systems? - Johannes Gasteiger; Muhammed Shuaibi; Anuroop Sriram; Stephan Günnemann; Zachary W. Ulissi; C. Lawrence Zitnick; Abhishek Das (CoRR, 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)

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)

GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets. - Johannes Gasteiger; Muhammed Shuaibi; Anuroop Sriram; Stephan Günnemann; Zachary W. Ulissi; C. Lawrence Zitnick; Abhishek Das (Trans. Mach. Learn. Res., 2022)

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification. - Muhammed Shuaibi; Yuge Hu; Xiangyun Lei; Benjamin M. Comer; Matt Adams; Jacob Paras; Rui Qi Chen; Eric Musa; Joseph Musielewicz; Andrew A. Peterson; Andrew J. Medford; Zachary W. Ulissi (J. Open Source Softw., 2023)

Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models. - Luis Barroso-Luque; Muhammed Shuaibi; Xiang Fu 005; Brandon M. Wood; Misko Dzamba; Meng Gao; Ammar Rizvi; C. Lawrence Zitnick; Zachary W. Ulissi (CoRR, 2024)

Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields. - Yi-Lun Liao; Tess E. Smidt; Muhammed Shuaibi; Abhishek Das (Trans. Mach. Learn. Res., 2024)

UMA: A Family of Universal Models for Atoms. - Brandon M. Wood; Misko Dzamba; Xiang Fu 005; Meng Gao; Muhammed Shuaibi; Luis Barroso-Luque; Kareem Abdelmaqsoud; Vahe Gharakhanyan; John R. Kitchin; Daniel S. Levine 003; Kyle Michel; Anuroop Sriram; et al. (CoRR, 2025)