The Many-Body Expansion Combined with Neural Networks

22 September 2016

Papers citing "The Many-Body Expansion Combined with Neural Networks"

9 / 9 papers shown

Title
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces Siqi Chen Zhiqiang Wang Xianqi Deng Yili Shen C. Ju ... Lin Xiong Guo Ling Dieaa Alhmoud Hui Guan Zhou Lin 71 0 0 03 Nov 2024
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes Ralf Meyer Daniel B K Chu Heather J. Kulik 39 1 0 12 Oct 2024
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 65 64 0 26 Sep 2020
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 55 20 0 31 Oct 2018
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment John E. Herr Kun Yao R. McIntyre David W Toth John A. Parkhill 61 63 0 19 Dec 2017
WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials M. Gastegger Ludwig Schwiedrzik Marius Bittermann Florian Berzsenyi P. Marquetand 49 242 0 15 Dec 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 90 272 0 29 Sep 2017
Machine Learning for Quantum Dynamics: Deep Learning of Excitation Energy Transfer Properties Florian Hase C. Kreisbeck A. Aspuru‐Guzik 48 55 0 20 Jul 2017
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra M. Gastegger J. Behler P. Marquetand AI4CE 56 340 0 16 May 2017