E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Simon Batzner, Albert Musaelian, Lixin Sun, +6

Nature Communications

Learning local equivariant representations for large-scale atomistic dynamics

Albert Musaelian, Simon Batzner, Anders Johansson, +4

Nature Communications

Geometric LearningEngineeringMachine LearningLocal Equivariant RepresentationsComputational Chemistry +16

The design space of E(3)-equivariant atom-centred interatomic potentials

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, +6

Nature Machine Intelligence

The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, +6

arXiv (Cornell University)

Artificial IntelligenceEngineeringMachine LearningNeural NetworkComputational Chemistry +17

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Jin Soo Lim, Jonathan Vandermause, M. A. Van Spronsen, +12

Journal of the American Chemical Society

Fast uncertainty estimates in deep learning interatomic potentials

Albert Zhu, Simon Batzner, Albert Musaelian, +1

The Journal of Chemical Physics

Artificial IntelligenceEngineeringMachine LearningData SciencePhysic Aware Machine Learning +12

Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size

Boris Kozinsky, Albert Musaelian, Anders Johansson, +1

Biophysical ModelingEngineeringAllegro ArchitectureComputational ChemistryChemistry +23

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Cameron J. Owen, Steven B. Torrisi, Yu Xie, +6

npj Computational Materials

Many-body InteractionsEngineeringMaterial SimulationComputational ChemistryPhysic Aware Machine Learning +17

Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials

Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang, +11

The Journal of Physical Chemistry Letters

EngineeringComputational ChemistryChemistrySimple LiquidIon Process +17

Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics

Albert Musaelian, Simon Batzner, Anders Johansson, +4

arXiv (Cornell University)