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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