Metadynamics for Training Neural Network Model Chemistries: a
Competitive Assessment

Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment

19 December 2017

John A. Parkhill

Papers citing "Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment"

15 / 15 papers shown

Title
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 53 270 0 29 Sep 2017
Learning Graph-Level Representation for Drug Discovery Junying Li Deng Cai Xiaofei He GNN AI4CE 54 116 0 12 Sep 2017
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules Justin S. Smith Olexandr Isayev A. Roitberg 40 5 0 16 Aug 2017
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra M. Gastegger J. Behler P. Marquetand AI4CE 31 334 0 16 May 2017
Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity Joseph Gomes Bharath Ramsundar Evan N. Feinberg Vijay S. Pande 47 192 0 30 Mar 2017
The Many-Body Expansion Combined with Neural Networks Kun Yao John E. Herr John A. Parkhill 38 96 0 22 Sep 2016
By-passing the Kohn-Sham equations with machine learning Felix Brockherde Leslie Vogt Li Li M. Tuckerman K. Burke K. Müller AI4CE 58 606 0 09 Sep 2016
Fast and Accurate Deep Network Learning by Exponential Linear Units (ELUs) Djork-Arné Clevert Thomas Unterthiner Sepp Hochreiter 271 5,518 0 23 Nov 2015
Massively Multitask Networks for Drug Discovery Bharath Ramsundar S. Kearnes Patrick F. Riley D. Webster D. Konerding Vijay S. Pande 95 471 0 06 Feb 2015
Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals Kevin Vu John C. Snyder Li Li M. Rupp Brandon F. Chen Tarek Khelif K. Müller K. Burke 45 100 0 16 Jan 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.4K 149,842 0 22 Dec 2014
Understanding Machine-learned Density Functionals Li Li John C. Snyder I. Pelaschier Jessica Huang U. Niranjan Paul Duncan M. Rupp K. Müller K. Burke 54 151 0 04 Apr 2014
Orbital-free Bond Breaking via Machine Learning John C. Snyder M. Rupp K. Hansen Leo Blooston K. Müller K. Burke 66 115 0 07 Jun 2013
Finding Density Functionals with Machine Learning John C. Snyder M. Rupp K. Hansen K. Müller K. Burke 100 476 0 22 Dec 2011
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 148 1,587 0 12 Sep 2011