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ArticlesPeer ReviewedFull Text
AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials
Author / Creator:Lan, Janice ; Palizhati, Aini ; Shuaibi, Muhammed ; Wood, Brandon M. ; Wander, Brook ; Das, Abhishek ; Uyttendaele, Matt ; Zitnick, C. Lawrence ; Ulissi, Zachary W.
Publisher:London: Nature Publishing Group UK
Journal title:npj computational materials, 2023-09, Vol.9 (1), p.172-9, Article 172
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Dissertations & ThesesFull Text
Generalizable Machine Learning Models for Electrocatalyst Discovery
Author / Creator:Shuaibi, Muhammed
Publisher:ProQuest Dissertations & Theses
Date:2022
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ArticlesPeer ReviewedFull Text
Enabling robust offline active learning for machine learning potentials using simple physics-based priors
Author / Creator:Shuaibi, Muhammed ; Sivakumar, Saurabh ; Chen, Rui Qi ; Ulissi, Zachary W
Publisher:Bristol: IOP Publishing
Journal title:Machine learning: science and technology, 2021-06, Vol.2 (2), p.25007
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ArticlesFull Text
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Author / Creator:Yi-Lun Liao ; Smidt, Tess ; Shuaibi, Muhammed ; Das, Abhishek
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-12
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ArticlesFull Text
AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials
Author / Creator:Lan, Janice ; Palizhati, Aini ; Shuaibi, Muhammed ; Wood, Brandon M ; Wander, Brook ; Das, Abhishek ; Uyttendaele, Matt ; Zitnick, C Lawrence ; Ulissi, Zachary W
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-09
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ArticlesFull Text
Enabling robust offline active learning for machine learning potentials using simple physics-based priors
Author / Creator:Shuaibi, Muhammed ; Sivakumar, Saurabh ; Rui Qi Chen ; Ulissi, Zachary W
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2020-08
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ArticlesFull Text
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
Author / Creator:Wander, Brook ; Shuaibi, Muhammed ; Kitchin, John R ; Ulissi, Zachary W ; Zitnick, C Lawrence
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-06
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ArticlesFull Text
Chemical Properties from Graph Neural Network-Predicted Electron Densities
Author / Creator:Sunshine, Ethan M ; Shuaibi, Muhammed ; Ulissi, Zachary W ; Kitchin, John R
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-09
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ArticlesFull Text
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Author / Creator: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
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-03
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ArticlesFull Text
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
Author / Creator:Chanussot, Lowik ; Das, Abhishek ; Goyal, Siddharth ; Lavril, Thibaut ; Shuaibi, Muhammed ; Riviere, Morgane ; Tran, Kevin ; Heras-Domingo, Javier ; Ho, Caleb ; Hu, Weihua ; Palizhati, Aini ; Anuroop Sriram ; Wood, Brandon ; Yoon, Junwoong ; Parikh, Devi ; Zitnick, C Lawrence ; Ulissi, Zachary
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-09
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ArticlesFull Text
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
Author / Creator:Gasteiger, Johannes ; Shuaibi, Muhammed ; Anuroop Sriram ; Günnemann, Stephan ; Ulissi, Zachary ; Zitnick, C Lawrence ; Das, Abhishek
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2022-09
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ArticlesFull Text
Spherical Channels for Modeling Atomic Interactions
Author / Creator:Zitnick, C Lawrence ; Das, Abhishek ; Adeesh Kolluru ; Lan, Janice ; Shuaibi, Muhammed ; Anuroop Sriram ; Ulissi, Zachary ; Wood, Brandon
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2022-10
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ArticlesFull Text
Rotation Invariant Graph Neural Networks using Spin Convolutions
Author / Creator:Shuaibi, Muhammed ; Adeesh Kolluru ; Das, Abhishek ; Grover, Aditya ; Anuroop Sriram ; Ulissi, Zachary ; Zitnick, C Lawrence
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-06
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ArticlesFull Text
Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models
Author / Creator:Abed, Jehad ; Kim, Jiheon ; Shuaibi, Muhammed ; Wander, Brook ; Duijf, Boris ; Mahesh, Suhas ; Lee, Hyeonseok ; Gharakhanyan, Vahe ; Hoogland, Sjoerd ; Erdem Irtem ; Lan, Janice ; Schouten, Niels ; Vijayakumar, Anagha Usha ; Hattrick-Simpers, Jason ; Kitchin, John R ; Ulissi, Zachary W ; Aaike van Vugt ; Sargent, Edward H ; Sinton, David ; Zitnick, C Lawrence
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-11
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ArticlesFull Text
Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery
Author / Creator:Adeesh Kolluru ; Shuaibi, Muhammed ; Palizhati, Aini ; Shoghi, Nima ; Das, Abhishek ; Wood, Brandon ; Zitnick, C Lawrence ; Kitchin, John R ; Ulissi, Zachary W
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2022-06
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ArticlesFull Text
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
Author / Creator:Hu, Weihua ; Shuaibi, Muhammed ; Das, Abhishek ; Goyal, Siddharth ; Anuroop Sriram ; Leskovec, Jure ; Parikh, Devi ; Zitnick, C Lawrence
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-03
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ArticlesFull Text
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage
Author / Creator:Zitnick, C Lawrence ; Chanussot, Lowik ; Das, Abhishek ; Goyal, Siddharth ; Heras-Domingo, Javier ; Ho, Caleb ; Hu, Weihua ; Lavril, Thibaut ; Palizhati, Aini ; Riviere, Morgane ; Shuaibi, Muhammed ; Anuroop Sriram ; Tran, Kevin ; Wood, Brandon ; Yoon, Junwoong ; Parikh, Devi ; Ulissi, Zachary
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2020-10
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AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials

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Generalizable Machine Learning Models for Electrocatalyst Discovery

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Enabling robust offline active learning for machine learning potentials using simple physics-based priors

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Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

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AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials

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Enabling robust offline active learning for machine learning potentials using simple physics-based priors

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CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks

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Chemical Properties from Graph Neural Network-Predicted Electron Densities

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

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The Open Catalyst 2020 (OC20) Dataset and Community Challenges

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GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets

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Spherical Channels for Modeling Atomic Interactions

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Rotation Invariant Graph Neural Networks using Spin Convolutions

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Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models

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Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery

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

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An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

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