Publications by authors named "Simon Batzner"

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Learning local equivariant representations for large-scale atomistic dynamics.
Albert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J Owen, Mordechai Kornbluth, Boris Kozinsky

Nat Commun· February 2023

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Predicting emergence of crystals from amorphous precursors with deep learning potentials.
Muratahan Aykol, Amil Merchant, Simon Batzner, Jennifer N Wei, Ekin Dogus Cubuk

Nat Comput Sci· February 2025

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The design space of E(3)-equivariant atom-centred interatomic potentials.
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N C Simm

Nat Mach Intell· January 2025

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Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions.
Akira Miura, Muratahan Aykol, Shumma Kozaki, Chikako Moriyoshi, Shintaro Kobayashi, Simon Batzner

J Am Chem Soc· October 2024

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Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials.
Zachary A H Goodwin, Malia B Wenny, Julia H Yang, Andrea Cepellotti, Jingxuan Ding, Simon Batzner

J Phys Chem Lett· August 2024

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Accurate Surface and Finite-Temperature Bulk Properties of Lithium Metal at Large Scales Using Machine Learning Interaction Potentials.
Mgcini Keith Phuthi, Archie Mingze Yao, Simon Batzner, Albert Musaelian, Pinwen Guan

ACS Omega· March 2024

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Scaling deep learning for materials discovery.
Amil Merchant, Simon Batzner, Samuel S Schoenholz, Muratahan Aykol, Gowoon Cheon

Nature· December 2023

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Fast uncertainty estimates in deep learning interatomic potentials.
Albert Zhu, Simon Batzner, Albert Musaelian, Boris Kozinsky

J Chem Phys· April 2023

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Biasing energy surfaces towards the unknown.
Simon Batzner

Nat Comput Sci· March 2023

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E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials.
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P Mailoa

Nat Commun· May 2022

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Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events.
Lixin Sun, Jonathan Vandermause, Simon Batzner, Yu Xie, David Clark

J Chem Theory Comput· April 2022

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