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
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 38 44 0 04 Apr 2023
AmorProt: Amino Acid Molecular Fingerprints Repurposing based Protein Fingerprint Myeong-Sung Lee K. Min 16 1 0 27 Mar 2023
Recent Advances and Applications of Machine Learning in Experimental Solid Mechanics: A Review Hanxun Jin Enrui Zhang H. Espinosa AI4CE 28 68 0 14 Mar 2023
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library Alston Lo R. Pollice AkshatKumar Nigam Andrew D. White Mario Krenn Alán Aspuru-Guzik 23 6 0 07 Feb 2023
Target specific peptide design using latent space approximate trajectory collector Tong Lin Sijie Chen R. Basu D. Pei Xiaolin Cheng L. Kara 11 2 0 02 Feb 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 36 11 0 26 Jan 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 17 8 0 06 Jan 2023
Unpacking the "Black Box" of AI in Education Nabeel Gillani R. Eynon Catherine Chiabaut Kelsey Finkel 34 58 0 31 Dec 2022
Structure-based drug discovery with deep learning Rıza Özçelik D. V. Tilborg José Jiménez-Luna F. Grisoni AI4CE 29 35 0 26 Dec 2022
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 36 1 0 17 Dec 2022
Materials Discovery using Max K-Armed Bandit N. Kikkawa H. Ohno 22 4 0 16 Dec 2022
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery Prateek Jain Srinjoy Ganguly GAN AI4CE 28 7 0 15 Dec 2022
Evaluation Beyond Task Performance: Analyzing Concepts in AlphaZero in Hex Charles Lovering Jessica Zosa Forde George Konidaris Ellie Pavlick Michael L. Littman 18 7 0 26 Nov 2022
Deep Reinforcement Learning for Inverse Inorganic Materials Design Elton Pan Christopher Karpovich E. Olivetti AI4CE 24 11 0 21 Oct 2022
A Transformer-based Generative Model for De Novo Molecular Design Wenlu Wang Ye Wang Honggang Zhao Simone Sciabola 10 0 0 17 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 32 66 0 13 Oct 2022
Offline Reinforcement Learning with Differentiable Function Approximation is Provably Efficient Ming Yin Mengdi Wang Yu-Xiang Wang OffRL 77 12 0 03 Oct 2022
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery Lanqing Li Li Zeng Zi-Chao Gao Shen Yuan Yatao Bian ... Wei Liu Hongteng Xu Jia Li P. Zhao Pheng-Ann Heng VLM 26 4 0 16 Sep 2022
Retrieval-based Controllable Molecule Generation Zichao Wang Weili Nie Zhuoran Qiao Chaowei Xiao Richard Baraniuk Anima Anandkumar 24 36 0 23 Aug 2022
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction Atia Hamidizadeh Tony Shen Martin Ester DRL 30 0 0 10 Aug 2022
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networks Laura Stops Roel Leenhouts Qitong Gao Artur M. Schweidtmann AI4CE 19 23 0 25 Jul 2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression Lixue Cheng Jiace Sun J. E. Deustua Vignesh C. Bhethanabotla Thomas F. Miller 13 6 0 17 Jul 2022
TCR: A Transformer Based Deep Network for Predicting Cancer Drugs Response Jie Gao Jing Hu Wan-Na Sun Yili Shen Xiaonan Zhang Xiaomin Fang Fan Wang Guo-Guo Zhao MedIm 19 2 0 10 Jul 2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning Jiace Sun Lixue Cheng Thomas F. Miller 27 2 0 31 May 2022
Truly Deterministic Policy Optimization Ehsan Saleh Saba Ghaffari Timothy Bretl Matthew West OffRL 24 3 0 30 May 2022
Probabilistic Transformer: Modelling Ambiguities and Distributions for RNA Folding and Molecule Design Jörg Franke Frederic Runge Frank Hutter 17 14 0 27 May 2022
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning Andrew D. McNaughton Mridula Bontha C. Knutson Jenna A. Pope Neeraj Kumar AI4CE 35 4 0 21 May 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 40 18 0 17 May 2022
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design Lucian Chan Rajendra Kumar M. Verdonk C. Poelking DiffM AI4CE 19 2 0 22 Apr 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space Lixue Cheng Jiace Sun Thomas F. Miller 24 13 0 21 Apr 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White A. Young Rose Yu A. Aspuru‐Guzik 35 148 0 31 Mar 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 21 5 0 30 Mar 2022
Reinforcement Learning in Practice: Opportunities and Challenges Yuxi Li OffRL 36 9 0 23 Feb 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 48 3 0 17 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 33 41 0 14 Feb 2022
Molecule Generation from Input-Attributions over Graph Convolutional Networks Dylan Savoia Alessio Ragno Roberto Capobianco GNN 11 0 0 25 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 37 2 0 21 Jan 2022
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates Bin Chong Yingguang Yang Zi-Le Wang Hang Xing Zhirong Liu 11 4 0 30 Dec 2021
A molecular generative model with genetic algorithm and tree search for cancer samples Sejin Park Hyunju Lee 21 1 0 16 Dec 2021
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model Samuel C. Hoffman Vijil Chenthamarakshan Dmitry Zubarev Daniel P. Sanders Payel Das 41 5 0 02 Dec 2021
Learning Long-Term Reward Redistribution via Randomized Return Decomposition Zhizhou Ren Ruihan Guo Yuanshuo Zhou Jian-wei Peng 24 35 0 26 Nov 2021
Learn Quasi-stationary Distributions of Finite State Markov Chain Zhiqiang Cai Ling Lin Xiang Zhou BDL OffRL 18 1 0 19 Nov 2021
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces Aryan Deshwal J. Doppa BDL 35 42 0 01 Nov 2021
GeneDisco: A Benchmark for Experimental Design in Drug Discovery Arash Mehrjou Ashkan Soleymani Andrew Jesson Pascal Notin Y. Gal Stefan Bauer Patrick Schwab 29 19 0 22 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 38 4 0 10 Oct 2021
Designing Composites with Target Effective Young's Modulus using Reinforcement Learning Aldair E. Gongora Siddharth Mysore Beichen Li Wan Shou Wojciech Matusik E. Morgan Keith A. Brown Emily Whiting AI4CE 26 9 0 07 Oct 2021
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation Soojung Yang Doyeong Hwang Seul Lee Seongok Ryu Sung Ju Hwang 34 67 0 04 Oct 2021
PluGeN: Multi-Label Conditional Generation From Pre-Trained Models Maciej Wołczyk Magdalena Proszewska Lukasz Maziarka Maciej Ziȩba Patryk Wielopolski Rafał Kurczab Marek Śmieja DRL 27 5 0 18 Sep 2021
CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling Yaqin Li Yongjin Xu Yiyang Yu 8 2 0 07 Sep 2021
Neural-to-Tree Policy Distillation with Policy Improvement Criterion Zhaorong Li Yang Yu Yingfeng Chen Ke Chen Zhipeng Hu Changjie Fan 23 5 0 16 Aug 2021