Generative Models for Automatic Chemical Design

2 July 2019

Daniel Schwalbe-Koda

Rafael Gómez-Bombarelli

MedIm

AI4CE

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Papers citing "Generative Models for Automatic Chemical Design"

43 / 93 papers shown

Title
Progressive Growing of GANs for Improved Quality, Stability, and Variation Tero Karras Timo Aila S. Laine J. Lehtinen GAN 118 7,339 0 27 Oct 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 75 525 0 30 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 115 1,012 0 25 Apr 2017
DualGAN: Unsupervised Dual Learning for Image-to-Image Translation Zili Yi Hao Zhang P. Tan Minglun Gong GAN VLM 121 1,940 0 08 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 508 7,431 0 04 Apr 2017
Improved Training of Wasserstein GANs Ishaan Gulrajani Faruk Ahmed Martín Arjovsky Vincent Dumoulin Aaron Courville GAN 179 9,533 0 31 Mar 2017
BEGAN: Boundary Equilibrium Generative Adversarial Networks David Berthelot Tom Schumm Luke Metz GAN 100 1,153 0 31 Mar 2017
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules E. Bjerrum 59 295 0 21 Mar 2017
Distance Metric Learning using Graph Convolutional Networks: Application to Functional Brain Networks S. Ktena Sarah Parisot Enzo Ferrante Martin Rajchl M. J. Lee Ben Glocker Daniel Rueckert GNN 143 194 0 07 Mar 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 75 840 0 06 Mar 2017
Boundary-Seeking Generative Adversarial Networks R. Devon Hjelm Athul Paul Jacob Tong Che Adam Trischler Kyunghyun Cho Yoshua Bengio GAN 55 170 0 27 Feb 2017
Wasserstein GAN Martín Arjovsky Soumith Chintala Léon Bottou GAN 166 4,825 0 26 Jan 2017
PixelCNN++: Improving the PixelCNN with Discretized Logistic Mixture Likelihood and Other Modifications Tim Salimans A. Karpathy Xi Chen Diederik P. Kingma 87 939 0 19 Jan 2017
SampleRNN: An Unconditional End-to-End Neural Audio Generation Model Soroush Mehri Kundan Kumar Ishaan Gulrajani Rithesh Kumar Shubham Jain Jose M. R. Sotelo Aaron Courville Yoshua Bengio 100 598 0 22 Dec 2016
Mode Regularized Generative Adversarial Networks Tong Che Yanran Li Athul Paul Jacob Yoshua Bengio Wenjie Li GAN 101 552 0 07 Dec 2016
Variational Graph Auto-Encoders Thomas Kipf Max Welling GNN BDL SSL CML 140 3,577 0 21 Nov 2016
Least Squares Generative Adversarial Networks Xudong Mao Qing Li Haoran Xie Raymond Y. K. Lau Zhen Wang Stephen Paul Smolley GAN 315 4,569 0 13 Nov 2016
GANS for Sequences of Discrete Elements with the Gumbel-softmax Distribution Matt J. Kusner José Miguel Hernández-Lobato GAN 81 328 0 12 Nov 2016
Categorical Reparameterization with Gumbel-Softmax Eric Jang S. Gu Ben Poole BDL 289 5,360 0 03 Nov 2016
Neural Machine Translation in Linear Time Nal Kalchbrenner L. Espeholt Karen Simonyan Aaron van den Oord Alex Graves Koray Kavukcuoglu AIMat 81 551 0 31 Oct 2016
Conditional Image Synthesis With Auxiliary Classifier GANs Augustus Odena C. Olah Jonathon Shlens GAN 415 3,209 0 30 Oct 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 147 2,921 0 07 Oct 2016
Video Pixel Networks Nal Kalchbrenner Aaron van den Oord Karen Simonyan Ivo Danihelka Oriol Vinyals Alex Graves Koray Kavukcuoglu 69 424 0 03 Oct 2016
Photo-Realistic Single Image Super-Resolution Using a Generative Adversarial Network C. Ledig Lucas Theis Ferenc Huszár Jose Caballero Andrew Cunningham ... Andrew P. Aitken Alykhan Tejani J. Totz Zehan Wang Wenzhe Shi GAN 240 10,674 0 15 Sep 2016
WaveNet: A Generative Model for Raw Audio Aaron van den Oord Sander Dieleman Heiga Zen Karen Simonyan Oriol Vinyals Alex Graves Nal Kalchbrenner A. Senior Koray Kavukcuoglu DiffM 364 7,381 0 12 Sep 2016
Energy-based Generative Adversarial Network Jiaqi Zhao Michaël Mathieu Yann LeCun GAN 133 1,114 0 11 Sep 2016
Generating Videos with Scene Dynamics Carl Vondrick Hamed Pirsiavash Antonio Torralba GAN VGen 174 1,468 0 08 Sep 2016
Conditional Image Generation with PixelCNN Decoders Aaron van den Oord Nal Kalchbrenner Oriol Vinyals L. Espeholt Alex Graves Koray Kavukcuoglu VLM 179 2,506 0 16 Jun 2016
InfoGAN: Interpretable Representation Learning by Information Maximizing Generative Adversarial Nets Xi Chen Yan Duan Rein Houthooft John Schulman Ilya Sutskever Pieter Abbeel GAN 157 4,232 0 12 Jun 2016
f-GAN: Training Generative Neural Samplers using Variational Divergence Minimization Sebastian Nowozin Botond Cseke Ryota Tomioka GAN 131 1,654 0 02 Jun 2016
Asynchrony begets Momentum, with an Application to Deep Learning Jeff Donahue Philipp Krahenbuhl Stefan Hadjis Christopher Ré 89 141 0 31 May 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 137 1,449 0 02 Mar 2016
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 445 2,566 0 25 Jan 2016
Unsupervised Representation Learning with Deep Convolutional Generative Adversarial Networks Alec Radford Luke Metz Soumith Chintala GAN OOD 243 13,989 0 19 Nov 2015
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 100 2,358 0 19 Nov 2015
A note on the evaluation of generative models Lucas Theis Aaron van den Oord Matthias Bethge EGVM 108 1,145 0 05 Nov 2015
A Neural Algorithm of Artistic Style Leon A. Gatys Alexander S. Ecker Matthias Bethge GAN 79 2,855 0 26 Aug 2015
Show, Attend and Tell: Neural Image Caption Generation with Visual Attention Ke Xu Jimmy Ba Ryan Kiros Kyunghyun Cho Aaron Courville Ruslan Salakhutdinov R. Zemel Yoshua Bengio DiffM 320 10,050 0 10 Feb 2015
Empirical Evaluation of Gated Recurrent Neural Networks on Sequence Modeling Junyoung Chung Çağlar Gülçehre Kyunghyun Cho Yoshua Bengio 512 12,692 0 11 Dec 2014
Conditional Generative Adversarial Nets M. Berk Mirza Simon Osindero GAN SyDa AI4CE 246 10,394 0 06 Nov 2014
Spectral Networks and Locally Connected Networks on Graphs Joan Bruna Wojciech Zaremba Arthur Szlam Yann LeCun GNN 195 4,870 0 21 Dec 2013
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 422 16,944 0 20 Dec 2013
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 164 1,587 0 12 Sep 2011