## Constructing Grids for Molecular Quantum Dynamics Using an Autoencoder.

- Julius P P Zauleck, Regina de Vivie-Riedle
- Journal of chemical theory and computation
- 2018

@article{Witkoskie2005NeuralNM, title={Neural Network Models of Potential Energy Surfaces: Prototypical Examples.}, author={James Witkoskie and Douglas J. Doren}, journal={Journal of chemical theory and computation}, year={2005}, volume={1 1}, pages={14-23} }

- Published 2005 in Journal of chemical theory and computation
DOI:10.1021/ct049976i

Neural networks can be used generate potential energy hypersurfaces by fitting to a data set of energies at discrete geometries, as might be obtained from ab initio calculations. Prior work has shown that this method can generate accurate fits in complex systems of several dimensions. The present paper explores fundamental properties of neural network potential representations in some simple prototypes of one, two, and three dimensions. Optimal fits to the data are achieved by adjusting the… CONTINUE READING