Research Topic

neural network potential

3 publications exploring this topic

2025

2025
cited 5

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry

Kalita B. , Zubatyuk R. , Anstine D. M. , Bergeler M. , Settels V. , Stork C. , Spicher S. , Isayev O.

Angewandte Chemie International Edition , 65 (2025)

Ml Potentials
Reactions
DOI

2019

2019
cited 571

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Smith J. S. , Nebgen B. T. , Zubatyuk R. , Lubbers N. , Devereux C. , Barros K. , Tretiak S. , Isayev O. , Roitberg A. E.

Nature Communications , 10 (2019)

Ml Potentials
Quantum Chemistry
DOI

2017

2017
cited 1306

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Smith J. S. , Isayev O. , Roitberg A. E.

Chemical Science , 8 , 3192–3203 (2017)

Ml Potentials
Quantum Chemistry
DOI
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