Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra

16 May 2017

Papers citing "Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra"

6 / 56 papers shown

Title
Analysis of Atomistic Representations Using Weighted Skip-Connections K. Nicoli Pan Kessel M. Gastegger Kristof T. Schütt 51 0 0 23 Oct 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 86 32 0 27 Jun 2018
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 96 627 0 28 Jan 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 57 242 0 15 Dec 2017
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules Justin S. Smith Olexandr Isayev A. Roitberg 74 5 0 16 Aug 2017