output
20132025
most citedE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

1.9k citations

16 papers

cs.RO2025★ 1 cited

CoopReflect: Towards Natural Language Communication for Cooperative Autonomous Driving via Multi-Agent Learning

Jiaxun Cui, Chen Tang, Jarrett Holtz +4

Past work has demonstrated that autonomous vehicles can drive more safely if they communicate with each other. However, this communication is usually not human-understandable. Usin…

physics.chem-ph2024★ 15 cited

Room-temperature decomposition of the ethaline deep eutectic solvent

Julia H. Yang, Amanda Whai Shin Ooi, Zachary A. H. Goodwin +5

Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here…

quant-ph2024★ 1 cited

OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices

Katerina Gratsea, Johannes Selisko, Maximilian Amsler +3

The Variational Quantum Eigensolver (VQE) is one of the most promising and widely used algorithms for exploiting the capabilities of current Noisy Intermediate-Scale Quantum (NISQ)…

physics.chem-ph2023★ 20 cited

Nonlocal Machine-Learned Exchange Functional for Molecules and Solids

Kyle Bystrom, Boris Kozinsky

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current development…

cond-mat.mtrl-sci2021★ 107 cited

OPTIMADE, an API for exchanging materials data

Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…

physics.comp-ph2021★ 1.9k cited

E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

Simon Batzner, Albert Musaelian, Lixin Sun +6

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations f…