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AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning


Nov 29, 2022
Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi

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* 20 pages, 5 figures 

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The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis


Jun 17, 2022
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 Ulissi, C. Lawrence Zitnick

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* 37 pages, 11 figures 

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Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations


Mar 18, 2022
Anuroop Sriram, Abhishek Das, Brandon M. Wood, Siddharth Goyal, C. Lawrence Zitnick

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* ICLR 2022 

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