Automatic chemical design using a data-driven continuous representation of molecules

7 October 2016

Rafael Gómez-Bombarelli

Jennifer N. Wei

D. Duvenaud

José Miguel Hernández-Lobato

Benjamín Sánchez-Lengeling

Dennis Sheberla

J. Aguilera-Iparraguirre

Papers citing "Automatic chemical design using a data-driven continuous representation of molecules"

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Title
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Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction Xavier Brumwell Paul Sinz K. Kim Y. Qi M. Hirn 16 8 0 21 Nov 2018
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Concept-Oriented Deep Learning: Generative Concept Representations Daniel T. Chang DRL GAN BDL 24 12 0 15 Nov 2018
Graph Convolutional Neural Networks for Polymers Property Prediction M. Zeng J. Kumar Zengfeng Zeng R. Savitha V. Chandrasekhar K. Hippalgaonkar GNN 6 29 0 15 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 25 719 0 06 Nov 2018
Hybrid Generative-Discriminative Models for Inverse Materials Design Phuoc Nguyen T. Tran Sunil R. Gupta Santu Rana Svetha Venkatesh AI4CE PINN 8 6 0 31 Oct 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 17 38 0 26 Oct 2018
Efficiently measuring a quantum device using machine learning D. Lennon H. Moon L. Camenzind Liuqi Yu D. Zumbuhl G. Briggs Michael A. Osborne E. Laird N. Ares 9 67 0 23 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 16 532 0 19 Oct 2018
PepCVAE: Semi-Supervised Targeted Design of Antimicrobial Peptide Sequences Payel Das Kahini Wadhawan Oscar Chang Tom Sercu Cicero Nogueira dos Santos Matthew D Riemer Vijil Chenthamarakshan Inkit Padhi Aleksandra Mojsilović DRL 17 0 0 17 Oct 2018
Pairwise Augmented GANs with Adversarial Reconstruction Loss Aibek Alanov Max Kochurov D. Yashkov Dmitry Vetrov GAN 14 3 0 11 Oct 2018
Design by adaptive sampling David H. Brookes Jennifer Listgarten TPM 39 65 0 08 Oct 2018
Exascale Deep Learning for Climate Analytics Thorsten Kurth Sean Treichler Josh Romero M. Mudigonda Nathan Luehr ... Michael A. Matheson J. Deslippe M. Fatica P. Prabhat Michael Houston BDL 11 260 0 03 Oct 2018
Taming VAEs Danilo Jimenez Rezende Fabio Viola DRL CML 13 182 0 01 Oct 2018
Encoding Robust Representation for Graph Generation Dongmian Zou Gilad Lerman GNN 19 0 0 28 Sep 2018
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks I. Cortés-Ciriano A. Bender OOD UQCV 19 60 0 24 Sep 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 22 13 0 17 Sep 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 12 102 0 08 Sep 2018
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders Tengfei Ma Jie Chen Cao Xiao 12 206 0 07 Sep 2018
Latent Molecular Optimization for Targeted Therapeutic Design Tristan Aumentado-Armstrong 15 41 0 05 Sep 2018
Scalable Population Synthesis with Deep Generative Modeling S. Borysov Jeppe Rich Francisco Câmara Pereira 6 57 0 21 Aug 2018
Machine Learning Promoting Extreme Simplification of Spectroscopy Equipment Jianchao Lee Qiannan Duan Sifan Bi Ruen Luo Yachao Lian ... Ruixing Tian Jiayuan Chen Guodong Ma Jinhong Gao Zhaoyi Xu 9 2 0 06 Aug 2018
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders E. Bjerrum Boris Sattarov BDL 14 147 0 25 Jun 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 13 191 0 24 Jun 2018
Deformable Generator Networks: Unsupervised Disentanglement of Appearance and Geometry X. Xing Ruiqi Gao Tian Han Song-Chun Zhu Ying Nian Wu DRL 19 28 0 16 Jun 2018
Molecular generative model based on conditional variational autoencoder for de novo molecular design Jaechang Lim Seongok Ryu Jin Woo Kim W. Kim BDL DRL 17 325 0 15 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 21 906 0 30 May 2018
Deep Graph Translation Xiaojie Guo Lingfei Wu Liang Zhao GNN 22 32 0 25 May 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 6 449 0 23 May 2018
DVAE#: Discrete Variational Autoencoders with Relaxed Boltzmann Priors Arash Vahdat Evgeny Andriyash W. Macready 13 49 0 18 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 157 183 0 30 Apr 2018
Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Dendrite Suppression with Li Metal Anode Zeeshan Ahmad T. Xie C. Maheshwari Jeffrey C. Grossman V. Viswanathan 13 187 0 12 Apr 2018
Differentiable Learning of Quantum Circuit Born Machine Jin-Guo Liu Lei Wang 11 230 0 11 Apr 2018
Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks Shahar Harel Kira Radinsky 9 21 0 08 Apr 2018
Structured Disentangled Representations Babak Esmaeili Hao Wu Sarthak Jain Alican Bozkurt N. Siddharth Brooks Paige Dana H. Brooks Jennifer Dy Jan Willem van de Meent OOD CML BDL DRL 21 165 0 06 Apr 2018
Graph2Seq: Graph to Sequence Learning with Attention-based Neural Networks Kun Xu Lingfei Wu Zhiguo Wang Yansong Feng Michael Witbrock V. Sheinin GNN 25 171 0 03 Apr 2018
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter G. Klambauer MedIm 10 324 0 26 Mar 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 29 654 0 08 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 22 324 0 24 Feb 2018
GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models Jiaxuan You Rex Ying Xiang Ren William L. Hamilton J. Leskovec GNN BDL 41 831 0 24 Feb 2018
NeVAE: A Deep Generative Model for Molecular Graphs Bidisha Samanta A. De G. Jana P. Chattaraj Niloy Ganguly Manuel Gomez Rodriguez GNN DRL BDL DiffM 22 211 0 14 Feb 2018
Edge Attention-based Multi-Relational Graph Convolutional Networks Chao Shang Qinqing Liu Ko-Shin Chen Jiangwen Sun Jin Lu Jinfeng Yi J. Bi GNN 27 93 0 14 Feb 2018
Molecular Structure Extraction From Documents Using Deep Learning Joshua Staker Kyle Marshall Robert Abel Carolyn McQuaw 19 73 0 14 Feb 2018
Leveraging the Exact Likelihood of Deep Latent Variable Models Pierre-Alexandre Mattei J. Frellsen DRL 9 66 0 13 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 19 833 0 09 Feb 2018
DeepDTA: Deep Drug-Target Binding Affinity Prediction Hakime Öztürk E. Olmez Arzucan Özgür 17 1,051 0 30 Jan 2018