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Coarse-Graining Auto-Encoders for Molecular Dynamics

6 December 2018

Wujie Wang

Rafael Gómez-Bombarelli

AI4CE

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

24 / 24 papers shown

Title
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet Julija Zavadlav AI4Cl AI4CE 155 5 0 31 May 2024
Generative Adversarial Networks Gilad Cohen Raja Giryes GAN 298 30,149 0 01 Mar 2022
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 183 49 0 27 Feb 2020
Robust Learning with Jacobian Regularization Judy Hoffman Daniel A. Roberts Sho Yaida OOD AAML 56 168 0 07 Aug 2019
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 38 405 0 04 Dec 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 354 1,369 0 12 Feb 2018
Building Generalizable Agents with a Realistic and Rich 3D Environment Yi Wu Yuxin Wu Georgia Gkioxari Yuandong Tian 3DV 135 339 0 07 Jan 2018
Gradient Regularization Improves Accuracy of Discriminative Models D. Varga Adrián Csiszárik Zsolt Zombori 44 53 0 28 Dec 2017
Wasserstein Auto-Encoders Ilya O. Tolstikhin Olivier Bousquet Sylvain Gelly B. Schölkopf DRL 128 1,057 0 05 Nov 2017
Neural Discrete Representation Learning Aaron van den Oord Oriol Vinyals Koray Kavukcuoglu BDL SSL OCL 230 5,071 0 02 Nov 2017
Backpropagation through the Void: Optimizing control variates for black-box gradient estimation Will Grathwohl Dami Choi Yuhuai Wu Geoffrey Roeder David Duvenaud 105 300 0 31 Oct 2017
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 157 361 0 30 Oct 2017
VAMPnets: Deep learning of molecular kinetics Andreas Mardt Luca Pasquali Hao Wu Frank Noé 62 546 0 16 Oct 2017
REBAR: Low-variance, unbiased gradient estimates for discrete latent variable models George Tucker A. Mnih Chris J. Maddison John Lawson Jascha Narain Sohl-Dickstein BDL 242 282 0 21 Mar 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 844 0 06 Mar 2017
GANS for Sequences of Discrete Elements with the Gumbel-softmax Distribution Matt J. Kusner José Miguel Hernández-Lobato GAN 101 328 0 12 Nov 2016
Categorical Reparameterization with Gumbel-Softmax Eric Jang S. Gu Ben Poole BDL 349 5,379 0 03 Nov 2016
The Concrete Distribution: A Continuous Relaxation of Discrete Random Variables Chris J. Maddison A. Mnih Yee Whye Teh BDL 198 2,537 0 02 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 174 2,939 0 07 Oct 2016
Predictive Coarse-Graining M. Schöberl N. Zabaras P. Koutsourelakis 138 34 0 26 May 2016
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 113 2,364 0 19 Nov 2015
Deep Learning and the Information Bottleneck Principle Naftali Tishby Noga Zaslavsky DRL 212 1,592 0 09 Mar 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 2.0K 150,312 0 22 Dec 2014
Deep Learning Face Attributes in the Wild Ziwei Liu Ping Luo Xiaogang Wang Xiaoou Tang CVBM 247 8,426 0 28 Nov 2014