Deep Reinforcement Learning for De-Novo Drug Design

29 November 2017

Papers citing "Deep Reinforcement Learning for De-Novo Drug Design"

50 / 199 papers shown

Title
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Evaluating the progress of Deep Reinforcement Learning in the real world: aligning domain-agnostic and domain-specific research J. Luis E. Crawley B. Cameron OffRL 25 6 0 07 Jul 2021
Deep Reinforcement Learning for Conservation Decisions Marcus Lapeyrolerie Melissa S. Chapman Kari E. A. Norman C. Boettiger OffRL 17 16 0 15 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 26 100 0 09 Jun 2021
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations Yair Schiff Vijil Chenthamarakshan Samuel C. Hoffman K. Ramamurthy Payel Das MedIm 24 9 0 08 Jun 2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery Yulun Wu Mikaela Cashman Nicholas Choma E. Prates V. G. M. Vergara ... M. Head Rick L. Stevens Peter Nugent Daniel A. Jacobson James B. Brown GNN 41 10 0 04 Jun 2021
Deep reinforcement learning-designed radiofrequency waveform in MRI Dongmyung Shin Younghoon Kim Chung‐Hyok Oh Hongjun An Juhyung Park Jiye G. Kim Jongho Lee 21 20 0 07 May 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 40 19 0 06 May 2021
MEG: Generating Molecular Counterfactual Explanations for Deep Graph Networks Danilo Numeroso D. Bacciu 29 38 0 16 Apr 2021
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? María Virginia Sabando I. Ponzoni E. Milios Axel J. Soto 25 26 0 20 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
Full Gradient DQN Reinforcement Learning: A Provably Convergent Scheme Konstantin Avrachenkov Vivek Borkar H. Dolhare K. Patil 24 9 0 10 Mar 2021
Assigning Confidence to Molecular Property Prediction AkshatKumar Nigam R. Pollice Matthew F. D. Hurley Riley J. Hickman Matteo Aldeghi Naruki Yoshikawa Seyone Chithrananda Vincent A. Voelz Alán Aspuru-Guzik AI4CE 27 46 0 23 Feb 2021
Offline Model-Based Optimization via Normalized Maximum Likelihood Estimation Justin Fu Sergey Levine OffRL 72 46 0 16 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 Reinforcement Learning Optimizes Graphene Nanopores for Efficient Desalination Yuyang Wang Zhonglin Cao Amir Barati Farimani AI4CE 36 58 0 19 Jan 2021
Deep Graph Generators: A Survey Faezeh Faez Yassaman Ommi M. Baghshah Hamid R. Rabiee GNN AI4CE 50 57 0 31 Dec 2020
Deep Evolutionary Learning for Molecular Design Yifeng Li H. K. Ooi A. Tchagang 27 14 0 28 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
Learning Principle of Least Action with Reinforcement Learning Zehao Jin J. Lin Siao-Fong Li 16 3 0 24 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
Query-based Targeted Action-Space Adversarial Policies on Deep Reinforcement Learning Agents Xian Yeow Lee Yasaman Esfandiari Kai Liang Tan S. Sarkar AAML 11 32 0 13 Nov 2020
Explaining Deep Graph Networks with Molecular Counterfactuals Danilo Numeroso D. Bacciu 13 10 0 09 Nov 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 37 52 0 16 Oct 2020
Applicability and Challenges of Deep Reinforcement Learning for Satellite Frequency Plan Design J. Luis E. Crawley B. Cameron 24 6 0 15 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 27 75 0 05 Oct 2020
Transfer Learning in Deep Reinforcement Learning: A Survey Zhuangdi Zhu Kaixiang Lin Anil K. Jain Jiayu Zhou OffRL LRM 19 562 0 16 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models Abhinav Sagar 31 0 0 15 Sep 2020
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 26 45 0 15 Sep 2020
Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning P. Rajak A. Krishnamoorthy Ankit Mishra R. Kalia A. Nakano P. Vashishta AI4CE 9 0 0 14 Sep 2020
Generative chemistry: drug discovery with deep learning generative models Yuemin Bian X. Xie AI4CE 9 93 0 20 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 20 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
Automated Optical Multi-layer Design via Deep Reinforcement Learning Haozhu Wang Zeyu Zheng Chengang Ji L. J. Guo 12 3 0 21 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 31 206 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
MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions Hyuntae Lim YounJoon Jung 14 38 0 13 May 2020
Off-the-shelf deep learning is not enough: parsimony, Bayes and causality Rama K Vasudevan M. Ziatdinov L. Vlček Sergei V. Kalinin BDL CML AI4CE 11 0 0 04 May 2020
First return, then explore Adrien Ecoffet Joost Huizinga Joel Lehman Kenneth O. Stanley Jeff Clune 47 349 0 27 Apr 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 11 108 0 26 Apr 2020
Network-principled deep generative models for designing drug combinations as graph sets Mostafa Karimi Arman Hasanzadeh Yang Shen GNN 25 31 0 16 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
CRYSPNet: Crystal Structure Predictions via Neural Network Haotong Liang V. Stanev A. Kusne Ichiro Takeuchi 19 37 0 31 Mar 2020
Autonomous discovery in the chemical sciences part I: Progress Connor W. Coley Natalie S. Eyke K. Jensen 18 213 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
Towards Better Opioid Antagonists Using Deep Reinforcement Learning Jianyuan Deng Zhibo Yang Yao Li Dimitris Samaras Fusheng Wang 16 7 0 26 Mar 2020
Inverse Design of Potential Singlet Fission Molecules using a Transfer Learning Based Approach Akshay Subramanian Utkarsh Saha Tejasvini Sharma N. Tailor S. Satapathi 14 1 0 17 Mar 2020