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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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Spherical Channels for Modeling Atomic Interactions


Jun 29, 2022
C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary Ulissi, Brandon Wood

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* 17 pages 

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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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How Do Graph Networks Generalize to Large and Diverse Molecular Systems?


Apr 06, 2022
Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary Ulissi, C. Lawrence Zitnick, Abhishek Das

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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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Compositional Transformers for Scene Generation


Nov 17, 2021
Drew A. Hudson, C. Lawrence Zitnick

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* Published as a conference paper at NeurIPS 2021 

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Rotation Invariant Graph Neural Networks using Spin Convolutions


Jun 17, 2021
Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary Ulissi, C. Lawrence Zitnick

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* 13 pages 

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Generative Adversarial Transformers


Mar 02, 2021
Drew A. Hudson, C. Lawrence Zitnick

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ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations


Mar 02, 2021
Weihua Hu, Muhammed Shuaibi, Abhishek Das, Siddharth Goyal, Anuroop Sriram, Jure Leskovec, Devi Parikh, C. Lawrence Zitnick

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Creative Sketch Generation


Nov 19, 2020
Songwei Ge, Vedanuj Goswami, C. Lawrence Zitnick, Devi Parikh

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