MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design

28 March 2022

Jimeng Sun

Papers citing "MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design"

31 / 131 papers shown

Title
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter Günter Klambauer MedIm 93 338 0 26 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 102 328 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 60 218 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,368 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 117 850 0 09 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 74 338 0 18 Jan 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 479 20,138 0 30 Oct 2017
ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? Mostapha Benhenda GAN 52 103 0 28 Aug 2017
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 75 158 0 20 Jun 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 701 131,652 0 12 Jun 2017
Inductive Representation Learning on Large Graphs William L. Hamilton Z. Ying J. Leskovec 509 15,247 0 07 Jun 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 78 525 0 30 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 126 1,014 0 25 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules E. Bjerrum 61 295 0 21 Mar 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 843 0 06 Mar 2017
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 808 3,287 0 24 Nov 2016
Low Data Drug Discovery with One-shot Learning Han Altae-Tran Bharath Ramsundar Aneesh S. Pappu Vijay S. Pande 98 686 0 10 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 161 2,932 0 07 Oct 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 406 7,399 0 12 Sep 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 629 29,051 0 09 Sep 2016
f-GAN: Training Generative Neural Samplers using Variational Divergence Minimization Sebastian Nowozin Botond Cseke Ryota Tomioka GAN 151 1,656 0 02 Jun 2016
Faster Eigenvector Computation via Shift-and-Invert Preconditioning Dan Garber Laurent Dinh Chi Jin Jascha Narain Sohl-Dickstein Samy Bengio Praneeth Netrapalli Aaron Sidford 266 3,696 0 26 May 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 149 1,449 0 02 Mar 2016
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 469 2,570 0 25 Jan 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,352 0 30 Sep 2015
Deep Unsupervised Learning using Nonequilibrium Thermodynamics Jascha Narain Sohl-Dickstein Eric A. Weiss Niru Maheswaranathan Surya Ganguli SyDa DiffM 301 6,949 0 12 Mar 2015
Massively Multitask Networks for Drug Discovery Bharath Ramsundar S. Kearnes Patrick F. Riley D. Webster D. Konerding Vijay S. Pande 97 472 0 06 Feb 2015
NICE: Non-linear Independent Components Estimation Laurent Dinh David M. Krueger Yoshua Bengio DRL BDL 123 2,258 0 30 Oct 2014
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 452 16,933 0 20 Dec 2013
Representation Learning: A Review and New Perspectives Yoshua Bengio Aaron Courville Pascal Vincent OOD SSL 261 12,439 0 24 Jun 2012