Improving Small Molecule Generation using Mutual Information Machine

18 August 2022

Papers citing "Improving Small Molecule Generation using Mutual Information Machine"

34 / 34 papers shown

Title
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang Leilei Sun Bowen Du Weifeng Lv 100 42 0 01 Jan 2023
Multi-segment preserving sampling for deep manifold sampler Daniel Berenberg Jae Hyeon Lee S. Kelow Ji Won Park Andrew Watkins Vladimir Gligorijević Richard Bonneau Stephen Ra Kyunghyun Cho MedIm 50 5 0 09 May 2022
Fragment-based Sequential Translation for Molecular Optimization Benson Chen Xiang Fu Regina Barzilay Tommi Jaakkola 51 7 0 26 Oct 2021
Learning Space Partitions for Path Planning Kevin Kaichuang Yang Tianjun Zhang Chris Cummins Brandon Cui Benoit Steiner Linnan Wang Joseph E. Gonzalez Dan Klein Yuandong Tian 50 10 0 19 Jun 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 63 288 0 17 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 67 53 0 07 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 88 144 0 18 Mar 2021
Perceiver: General Perception with Iterative Attention Andrew Jaegle Felix Gimeno Andrew Brock Andrew Zisserman Oriol Vinyals João Carreira VLM ViT MDE 197 1,015 0 04 Mar 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 73 278 0 18 Feb 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation Maksim Kuznetsov Daniil Polykovskiy 57 43 0 03 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 230 199 0 01 Feb 2021
Optimizing Molecules using Efficient Queries from Property Evaluations Samuel C. Hoffman Vijil Chenthamarakshan Kahini Wadhawan Pin-Yu Chen Payel Das 79 71 0 03 Nov 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 122 293 0 17 Jun 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 67 172 0 30 Mar 2020
SentenceMIM: A Latent Variable Language Model M. Livne Kevin Swersky David J. Fleet VLM 70 6 0 18 Feb 2020
Decision-Making with Auto-Encoding Variational Bayes Romain Lopez Pierre Boyeau Nir Yosef Michael I. Jordan Jeffrey Regier BDL 404 10,591 0 17 Feb 2020
A deep-learning view of chemical space designed to facilitate drug discovery P. Maragakis Hunter M. Nisonoff B. Cole D. Shaw 94 29 0 07 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 168 438 0 26 Jan 2020
BART: Denoising Sequence-to-Sequence Pre-training for Natural Language Generation, Translation, and Comprehension M. Lewis Yinhan Liu Naman Goyal Marjan Ghazvininejad Abdel-rahman Mohamed Omer Levy Veselin Stoyanov Luke Zettlemoyer AIMat VLM 249 10,829 0 29 Oct 2019
MIM: Mutual Information Machine M. Livne Kevin Swersky David J. Fleet DRL 34 6 0 08 Oct 2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 50 131 0 25 Sep 2019
NeMo: a toolkit for building AI applications using Neural Modules Oleksii Kuchaiev Jason Chun Lok Li Huyen Nguyen Oleksii Hrinchuk Ryan Leary ... Jack Cook P. Castonguay Mariya Popova Jocelyn Huang Jonathan M. Cohen 255 306 0 14 Sep 2019
Preventing Posterior Collapse with delta-VAEs Ali Razavi Aaron van den Oord Ben Poole Oriol Vinyals DRL 90 171 0 10 Jan 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 85 229 0 03 Dec 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 109 708 0 22 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 89 540 0 19 Oct 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 287 902 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,368 0 12 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 701 131,652 0 12 Jun 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
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 164 2,932 0 07 Oct 2016
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 113 2,362 0 19 Nov 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.8K 150,115 0 22 Dec 2014
Neural Machine Translation by Jointly Learning to Align and Translate Dzmitry Bahdanau Kyunghyun Cho Yoshua Bengio AIMat 558 27,311 0 01 Sep 2014