Conditional $β$ -VAE for De Novo Molecular Generation

1 May 2022

Papers citing "Conditional $β$-VAE for De Novo Molecular Generation"

38 / 38 papers shown

Title
High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learning Antoine Grosnit Rasul Tutunov A. Maraval Ryan-Rhys Griffiths Alexander I. Cowen-Rivers ... Wenlong Lyu Zhitang Chen Jun Wang Jan Peters Haitham Bou-Ammar BDL DRL 76 61 0 07 Jun 2021
Reinforced Molecular Optimization with Neighborhood-Controlled Grammars Chenchen Xu Qiao Liu Minlie Huang Tao Jiang GNN OffRL 35 20 0 14 Nov 2020
Goal directed molecule generation using Monte Carlo Tree Search Anand A. Rajasekar Karthik Raman Balaraman Ravindran 24 6 0 30 Oct 2020
Conditional Constrained Graph Variational Autoencoders for Molecule Design Davide Rigoni Nicoló Navarin A. Sperduti BDL 58 18 0 01 Sep 2020
BERT Learns (and Teaches) Chemistry Josh Payne Mario Srouji Dian Ang Yap V. Kosaraju 49 10 0 11 Jul 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 127 294 0 17 Jun 2020
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining Austin Tripp Erik A. Daxberger José Miguel Hernández-Lobato MedIm 72 141 0 16 Jun 2020
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning S. Gottipati B. Sattarov Sufeng Niu Yashaswi Pathak Haoran Wei ... Simon R. Blackburn Connor W. Coley Jian Tang Sarath Chandar Yoshua Bengio 43 110 0 26 Apr 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 173 438 0 26 Jan 2020
Black Box Recursive Translations for Molecular Optimization Farhan N. Damani Vishnu Sresht Stephen Ra 39 5 0 21 Dec 2019
Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation Chao-chao Yan Sheng Wang Jinyu Yang Tingyang Xu Junzhou Huang DRL 36 33 0 01 Oct 2019
Graph Residual Flow for Molecular Graph Generation Shion Honda Hirotaka Akita Katsuhiko Ishiguro Toshiki Nakanishi Kenta Oono 58 42 0 30 Sep 2019
MolecularRNN: Generating realistic molecular graphs with optimized properties Mariya Popova Mykhailo Shvets Junier Oliva Olexandr Isayev GNN 72 167 0 31 May 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 51 38 0 30 May 2019
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs Kaushalya Madhawa Katushiko Ishiguro Kosuke Nakago Motoki Abe BDL 108 192 0 28 May 2019
Variational AutoEncoder For Regression: Application to Brain Aging Analysis Qingyu Zhao Ehsan Adeli N. Honnorat Tuo Leng K. Pohl DRL BDL 64 85 0 11 Apr 2019
Mol-CycleGAN - a generative model for molecular optimization Łukasz Maziarka Agnieszka Pocha Jan Kaczmarczyk Krzysztof Rataj M. Warchoł 53 250 0 06 Feb 2019
Lagging Inference Networks and Posterior Collapse in Variational Autoencoders Junxian He Daniel M. Spokoyny Graham Neubig Taylor Berg-Kirkpatrick BDL DRL 88 273 0 16 Jan 2019
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 112 711 0 22 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 94 542 0 19 Oct 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 47 104 0 08 Sep 2018
Message-passing neural networks for high-throughput polymer screening Peter C. St. John Caleb Phillips Travis W. Kemper A. N. Wilson M. Crowley M. Nimlos R. Larsen AI4CE 52 112 0 26 Jul 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 63 333 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 295 902 0 07 Jun 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 226 183 0 30 Apr 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 102 329 0 24 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,369 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 120 851 0 09 Feb 2018
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 728 132,199 0 12 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 82 525 0 30 May 2017
Unsupervised Image-to-Image Translation Networks Ming-Yuan Liu Thomas Breuel Jan Kautz VLM 155 2,736 0 02 Mar 2017
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 171 2,939 0 07 Oct 2016
TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems Martín Abadi Ashish Agarwal P. Barham E. Brevdo Zhiwen Chen ... Pete Warden Martin Wattenberg Martin Wicke Yuan Yu Xiaoqiang Zheng 279 11,151 0 14 Mar 2016
Long Short-Term Memory-Networks for Machine Reading Jianpeng Cheng Li Dong Mirella Lapata AIMat RALM 109 1,123 0 25 Jan 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
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 2.0K 150,260 0 22 Dec 2014
On the Properties of Neural Machine Translation: Encoder-Decoder Approaches Kyunghyun Cho B. V. Merrienboer Dzmitry Bahdanau Yoshua Bengio AI4CE AIMat 257 6,784 0 03 Sep 2014
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 455 16,923 0 20 Dec 2013

Conditional βββ-VAE for De Novo Molecular Generation

Papers citing "Conditional $β$-VAE for De Novo Molecular Generation"

Conditional $β$ -VAE for De Novo Molecular Generation