Investigating the error imbalance of large-scale machine learning potentials in catalysis von Abdelmaqsoud, Kareem, Shuaibi, Muhammed, Kolluru, Adeesh, Cheula, Raffaele, Kitchin, John R

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Transfer learning using attentions across atomic systems with graph neural networks (TAAG) von Kolluru, Adeesh, Shoghi, Nima, Shuaibi, Muhammed, Goyal, Siddharth, Das, Abhishek, Zitnick, C. Lawrence, Ulissi, Zachary

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The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Goyal, Siddharth, Das, Abhishek, Heras-Domingo, Javier, Kolluru, Adeesh, Rizvi, Ammar, Shoghi, Nima, Sriram, Anuroop, Therrien, Félix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, Zitnick, C. Lawrence

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Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery von Kolluru, Adeesh, Shuaibi, Muhammed, Palizhati, Aini, Shoghi, Nima, Das, Abhishek, Wood, Brandon, Zitnick, C. Lawrence, Kitchin, John R., Ulissi, Zachary W.

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Materials cartography: A forward-looking perspective on materials representation and devising better maps von Torrisi, Steven B., Bazant, Martin Z., Cohen, Alexander E., Cho, Min Gee, Hummelshøj, Jens S., Hung, Linda, Kamat, Gaurav, Khajeh, Arash, Kolluru, Adeesh, Lei, Xiangyun, Ling, Handong, Montoya, Joseph H., Mueller, Tim, Palizhati, Aini, Paren, Benjamin A., Phan, Brandon, Pietryga, Jacob, Sandraz, Elodie, Schweigert, Daniel, Shao-Horn, Yang, Trewartha, Amalie, Zhu, Ruijie, Zhuang, Debbie, Sun, Shijing

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The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M, Goyal, Siddharth, Das, Abhishek, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H, Ulissi, Zachary, Zitnick, C Lawrence

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AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion von Kolluru, Adeesh, Kitchin, John R

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From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction von Shoghi, Nima, Kolluru, Adeesh, Kitchin, John R, Ulissi, Zachary W, Zitnick, C. Lawrence, Wood, Brandon M

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Spherical Channels for Modeling Atomic Interactions von Zitnick, C. Lawrence, Das, Abhishek, Kolluru, Adeesh, Lan, Janice, Shuaibi, Muhammed, Sriram, Anuroop, Ulissi, Zachary, Wood, Brandon

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Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery von Kolluru, Adeesh, Shuaibi, Muhammed, Palizhati, Aini, Shoghi, Nima, Das, Abhishek, Wood, Brandon, Zitnick, C. Lawrence, Kitchin, John R, Ulissi, Zachary W

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Rotation Invariant Graph Neural Networks using Spin Convolutions von Shuaibi, Muhammed, Kolluru, Adeesh, Das, Abhishek, Grover, Aditya, Sriram, Anuroop, Ulissi, Zachary, Zitnick, C. Lawrence

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AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion von Adeesh Kolluru, Kitchin, John R

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From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction von Shoghi, Nima, Adeesh Kolluru, Kitchin, John R, Ulissi, Zachary W, Zitnick, C Lawrence, Wood, Brandon M

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Spherical Channels for Modeling Atomic Interactions von Zitnick, C Lawrence, Das, Abhishek, Adeesh Kolluru, Lan, Janice, Shuaibi, Muhammed, Anuroop Sriram, Ulissi, Zachary, Wood, Brandon

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Rotation Invariant Graph Neural Networks using Spin Convolutions von Shuaibi, Muhammed, Adeesh Kolluru, Das, Abhishek, Grover, Aditya, Anuroop Sriram, Ulissi, Zachary, Zitnick, C Lawrence

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Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery von Adeesh Kolluru, Shuaibi, Muhammed, Palizhati, Aini, Shoghi, Nima, Das, Abhishek, Wood, Brandon, Zitnick, C Lawrence, Kitchin, John R, Ulissi, Zachary W

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OC22-IS2RE-Train von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Siddharth Goyal, Abhishek Das, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, C. Lawrence Zitnick

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OC22-IS2RE-Validation-in-domain von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Siddharth Goyal, Abhishek Das, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, C. Lawrence Zitnick

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OC22-IS2RE-Validation-out-of-domain von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Siddharth Goyal, Abhishek Das, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, C. Lawrence Zitnick

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OC22-S2EF-Validation-in-domain von Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Siddharth Goyal, Abhishek Das, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, C. Lawrence Zitnick

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