DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models.
J Chem Theory Comput
; 18(9): 5559-5567, 2022 Sep 13.
Article
em En
| MEDLINE
| ID: mdl-35926122
ABSTRACT
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via deep neural networks to predict the energy and atomic forces, resulting in lower running efficiency as compared to the typical empirical force fields. Herein, we report a model compression scheme for boosting the performance of the Deep Potential (DP) model, a deep learning-based PES model. This scheme, we call DP Compress, is an efficient postprocessing step after the training of DP models (DP Train). DP Compress combines several DP-specific compression techniques, which typically speed up DP-based molecular dynamics simulations by an order of magnitude faster and consume an order of magnitude less memory. We demonstrate that DP Compress is sufficiently accurate by testing a variety of physical properties of Cu, H2O, and Al-Cu-Mg systems. DP Compress applies to both CPU and GPU machines and is publicly available online.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Redes Neurais de Computação
/
Aprendizado de Máquina
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article