Coarse-Graining Auto-Encoders for Molecular Dynamics

6 December 2018

Papers citing "Coarse-Graining Auto-Encoders for Molecular Dynamics"

10 / 10 papers shown

Title
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet Julija Zavadlav AI4Cl AI4CE 95 4 0 31 May 2024
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 133 49 0 27 Feb 2020
Machine Learning of coarse-grained Molecular Dynamics Force Fields Jiang Wang Simon Olsson C. Wehmeyer Adria Pérez Nicholas E. Charron Gianni De Fabritiis Frank Noe C. Clementi AI4CE 18 401 0 04 Dec 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 284 1,358 0 12 Feb 2018
Neural Discrete Representation Learning Aaron van den Oord Oriol Vinyals Koray Kavukcuoglu BDL SSL OCL 139 4,928 0 02 Nov 2017
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 140 358 0 30 Oct 2017
GANS for Sequences of Discrete Elements with the Gumbel-softmax Distribution Matt J. Kusner José Miguel Hernández-Lobato GAN 53 327 0 12 Nov 2016
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 111 2,911 0 07 Oct 2016
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 63 2,352 0 19 Nov 2015
Deep Learning and the Information Bottleneck Principle Naftali Tishby Noga Zaslavsky DRL 79 1,570 0 09 Mar 2015