Molecular De Novo Design through Deep Reinforcement Learning

25 April 2017

Papers citing "Molecular De Novo Design through Deep Reinforcement Learning"

50 / 253 papers shown

Title
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 35 111 0 17 Apr 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity Mohammadamin Tavakoli Aaron Mood David Van Vranken Pierre Baldi GNN AI4CE 18 28 0 24 Mar 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 30 138 0 18 Mar 2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds Austin R. Clyde A. Ramanathan Rick L. Stevens 20 4 0 11 Mar 2021
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention Hyunseung Kim Jonggeol Na Won Bo Lee 14 46 0 27 Feb 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 33 261 0 18 Feb 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 16 2 0 10 Feb 2021
Deep Graph Generators: A Survey Faezeh Faez Yassaman Ommi M. Baghshah Hamid R. Rabiee GNN AI4CE 48 57 0 31 Dec 2020
Reinforcement Learning for Control of Valves Rajesh Siraskar AI4CE 19 28 0 29 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning Luca Thiede Mario Krenn AkshatKumar Nigam Alán Aspuru-Guzik 19 30 0 17 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 21 61 0 08 Dec 2020
Creativity of Deep Learning: Conceptualization and Assessment Marcus Basalla Johannes Schneider Jan vom Brocke 31 14 0 03 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 29 64 0 25 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction Agnieszka Pocha Tomasz Danel Lukasz Maziarka GNN 32 7 0 23 Nov 2020
Optimizing Molecules using Efficient Queries from Property Evaluations Samuel C. Hoffman Vijil Chenthamarakshan Kahini Wadhawan Pin-Yu Chen Payel Das 37 68 0 03 Nov 2020
Goal directed molecule generation using Monte Carlo Tree Search Anand A. Rajasekar Karthik Raman Balaraman Ravindran 6 6 0 30 Oct 2020
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 12 14 0 26 Oct 2020
Learning Guidance Rewards with Trajectory-space Smoothing Tanmay Gangwani Yuanshuo Zhou Jian Peng 26 33 0 23 Oct 2020
Maximum Reward Formulation In Reinforcement Learning S. Gottipati Yashaswi Pathak Rohan Nuttall Sahir Raviteja Chunduru Ahmed Touati Sriram Ganapathi Subramanian Matthew E. Taylor Sarath Chandar 26 13 0 08 Oct 2020
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization Tianfan Fu Cao Xiao Xinhao Li Lucas Glass Jimeng Sun 22 75 0 05 Oct 2020
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 26 45 0 15 Sep 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 23 17 0 14 Aug 2020
Augmenting Molecular Images with Vector Representations as a Featurization Technique for Drug Classification Daniel de Marchi A. Budhiraja 16 2 0 09 Aug 2020
Deep Inverse Reinforcement Learning for Structural Evolution of Small Molecules Brighter Agyemang Wei-Ping Wu Daniel Addo Michael Y. Kpiebaareh Ebenezer Nanor C. R. Haruna 18 7 0 24 Jul 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 25 142 0 27 Jun 2020
We Should at Least Be Able to Design Molecules That Dock Well Tobiasz Ciepliński Tomasz Danel Sabina Podlewska Stanislaw Jastrzebski 19 29 0 20 Jun 2020
Practical Massively Parallel Monte-Carlo Tree Search Applied to Molecular Design Xiufeng Yang T. Aasawat Kazuki Yoshizoe 25 0 0 18 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 24 135 0 16 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 28 206 0 09 Jun 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties Zekun Ren S. Tian Juhwan Noh Felipe Oviedo G. Xing ... Qianxiao Li Senthilnath Jayavelu K. Hippalgaonkar Yousung Jung Tonio Buonassisi AI4CE 38 130 0 15 May 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 6 108 0 26 Apr 2020
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models Vijil Chenthamarakshan Payel Das Samuel C. Hoffman Hendrik Strobelt Inkit Padhi ... Benjamin Hoover Matteo Manica Jannis Born Teodoro Laino Aleksandra Mojsilović 37 41 0 02 Apr 2020
Autonomous discovery in the chemical sciences part I: Progress Connor W. Coley Natalie S. Eyke K. Jensen 13 213 0 30 Mar 2020
When Autonomous Systems Meet Accuracy and Transferability through AI: A Survey Chongzhen Zhang Jianrui Wang Gary G. Yen Chaoqiang Zhao Qiyu Sun Yang Tang Feng Qian Jürgen Kurths AAML 31 20 0 29 Mar 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 18 82 0 18 Feb 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation Kevin Kaichuang Yang Wengong Jin Kyle Swanson Regina Barzilay Tommi Jaakkola 27 26 0 11 Feb 2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery Hakime Öztürk Arzucan Özgür P. Schwaller Teodoro Laino Elif Özkirimli 27 116 0 10 Feb 2020
Multi-Objective Molecule Generation using Interpretable Substructures Wengong Jin Regina Barzilay Tommi Jaakkola 19 23 0 08 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
A deep-learning view of chemical space designed to facilitate drug discovery P. Maragakis Hunter M. Nisonoff B. Cole D. Shaw 34 28 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 64 425 0 26 Jan 2020
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 24 67 0 17 Jan 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 31 63 0 23 Nov 2019
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 28 63 0 13 Nov 2019
MAME : Model-Agnostic Meta-Exploration Swaminathan Gurumurthy Sumit Kumar Katia P. Sycara 18 16 0 11 Nov 2019
Multiple-objective Reinforcement Learning for Inverse Design and Identification Haoran Wei Mariefel V. Olarte Garrett B. Goh AI4CE 11 3 0 09 Oct 2019
Semantic Preserving Generative Adversarial Models Shahar Harel Meir Maor A. Ronen GAN 27 0 0 07 Oct 2019