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HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space

30 November 2021

Xiaomin Fang

Fan Wang

Papers citing "HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space"

20 / 20 papers shown

Title
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 75 78 0 22 Sep 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction Xiaomin Fang Lihang Liu Jieqiong Lei Donglong He Shanzhuo Zhang Jingbo Zhou Fan Wang Hua Wu Haifeng Wang AI4CE 58 450 0 11 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 90 144 0 18 Mar 2021
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 127 294 0 17 Jun 2020
The Synthesizability of Molecules Proposed by Generative Models Wenhao Gao Connor W. Coley 66 257 0 17 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 175 438 0 26 Jan 2020
Graph Residual Flow for Molecular Graph Generation Shion Honda Hirotaka Akita Katsuhiko Ishiguro Toshiki Nakanishi Kenta Oono 58 42 0 30 Sep 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
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 259 653 0 29 Nov 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 179 928 0 30 May 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 102 329 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 63 218 0 14 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 120 852 0 09 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 76 338 0 18 Jan 2018
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
Molecular Generation with Recurrent Neural Networks (RNNs) E. Bjerrum Richard Threlfall 62 113 0 12 May 2017
Evolution Strategies as a Scalable Alternative to Reinforcement Learning Tim Salimans Jonathan Ho Xi Chen Szymon Sidor Ilya Sutskever 109 1,541 0 10 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 174 2,939 0 07 Oct 2016
SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient Lantao Yu Weinan Zhang Jun Wang Yong Yu GAN 72 2,405 0 18 Sep 2016