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Zachary Ulissi
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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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FINETUNA: Fine-tuning Accelerated Molecular Simulations


May 02, 2022
Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary Ulissi

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* Joseph Musielewicz and Xiaoxiao Wang contributed equally to this work. 14 pages, 5 figures, submitted to Machine Learning: Science & Technology journal of IOP 
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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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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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The Open Catalyst 2020 (OC20) Dataset and Community Challenges


Oct 20, 2020
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, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi

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* 28 pages, 10 figures, submitted to ACS Catalysis 
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An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage


Oct 14, 2020
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, Kevin Tran, Brandon Wood, Junwoong Yoon, Devi Parikh, Zachary Ulissi

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* 27 pages 
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