324 citations · 438 across the 9 of their papers we have counts for
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Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery
Adeesh Kolluru, Muhammed Shuaibi, Aini Palizhati +6
The development of machine learned potentials for catalyst discovery has predominantly been focused on very specific chemistries and material compositions. While effective in inter…
Spherical Channels for Modeling Atomic Interactions
C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru +5
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems,…
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Richard Tran, Janice Lan, Muhammed Shuaibi +14
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials…