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
Diversity-Aware Reinforcement Learning for de novo Drug Design Hampus Gummesson Svensson C. Tyrchan O. Engkvist M. Chehreghani 24 1 0 21 May 2025
Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets Lion Frangoulis Zahra Khatibi Lorenzo A. Mariano Alessandro Lunghi 15 0 0 18 Apr 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 81 1 0 08 Mar 2025
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization Yifan Niu Ziqi Gao Tingyang Xu Yang Liu Yatao Bian Yu Rong Junzhou Huang Jia Li 73 0 0 03 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Fan Zhang Yaorui Shi Xuben Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization Xuefeng Liu Songhao Jiang Siyu Chen Zhuoran Yang Yuxin Chen Ian Foster Rick L. Stevens LM&MA OffRL 58 0 0 11 Feb 2025
LLM-Assisted Red Teaming of Diffusion Models through "Failures Are Fated, But Can Be Faded" Som Sagar Aditya Taparia Ransalu Senanayake 20 0 0 22 Oct 2024
A Survey for Deep Reinforcement Learning Based Network Intrusion Detection Wanrong Yang Alberto Acuto Yihang Zhou Dominik Wojtczak OffRL 36 2 0 25 Sep 2024
GFlowNet Pretraining with Inexpensive Rewards Mohit Pandey G. Subbaraj Emmanuel Bengio AI4CE 47 3 0 15 Sep 2024
Diffusion Policy Policy Optimization Allen Z. Ren Justin Lidard Lars L. Ankile Anthony Simeonov Pulkit Agrawal Anirudha Majumdar Benjamin Burchfiel Hongkai Dai Max Simchowitz 45 36 0 01 Sep 2024
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation Heath Arthur-Loui Amina Mollaysa Michael Krauthammer BDL AI4CE 18 0 0 19 Aug 2024
A Bayesian Flow Network Framework for Chemistry Tasks Nianze Tao Minori Abe BDL 37 2 0 28 Jul 2024
Satisficing Exploration for Deep Reinforcement Learning Dilip Arumugam Saurabh Kumar Ramki Gummadi Benjamin Van Roy 42 1 0 16 Jul 2024
Solving Vision Tasks with Simple Photoreceptors Instead of Cameras Andrei Atanov Jiawei Fu Rishubh Singh Isabella Yu Andrew Spielberg Amir Zamir 49 1 0 17 Jun 2024
Failures Are Fated, But Can Be Faded: Characterizing and Mitigating Unwanted Behaviors in Large-Scale Vision and Language Models Som Sagar Aditya Taparia Ransalu Senanayake 39 10 0 11 Jun 2024
Entropy-Reinforced Planning with Large Language Models for Drug Discovery Xuefeng Liu Chih-chan Tien Peng Ding Songhao Jiang Rick L. Stevens 45 4 0 11 Jun 2024
Cephalo: Multi-Modal Vision-Language Models for Bio-Inspired Materials Analysis and Design Markus J. Buehler MLLM 39 13 0 29 May 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 51 7 0 27 May 2024
Simplicity within biological complexity Nataša Pržulj N. Malod-Dognin 40 0 0 15 May 2024
Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning Salma J. Ahmed Emad A. Mohammed 62 2 0 10 May 2024
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery Albert Bou Morgan Thomas Sebastian Dittert Carles Navarro Ramírez Maciej Majewski ... Mazen Ahmad Vincent Moens Woody Sherman Simone Sciabola Gianni De Fabritiis 50 4 0 07 May 2024
DrugLLM: Open Large Language Model for Few-shot Molecule Generation Xianggen Liu Yan Guo Haoran Li Jin Liu Shudong Huang Bowen Ke Jiancheng Lv 26 5 0 07 May 2024
Automated Metaheuristic Algorithm Design with Autoregressive Learning Qi Zhao Tengfei Liu Bai Yan Qiqi Duan Jian Yang Yuhui Shi TPM 32 5 0 06 May 2024
HMAMP: Hypervolume-Driven Multi-Objective Antimicrobial Peptides Design Li Wang Yiping Li Xiangzheng Fu Xiucai Ye Junfeng Shi Gary G. Yen Xiangxiang Zeng AIMat 22 0 0 01 May 2024
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation Jinyeong Park Jaegyoon Ahn Jonghwan Choi Jibum Kim 36 2 0 29 Mar 2024
SINDy-RL: Interpretable and Efficient Model-Based Reinforcement Learning Nicholas Zolman Urban Fasel J. Nathan Kutz Steven L. Brunton AI4CE 30 11 0 14 Mar 2024
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability Gregory W. Kyro Matthew T. Martin Eric D. Watt Victor S. Batista 43 2 0 12 Mar 2024
Koopman-Assisted Reinforcement Learning Preston Rozwood Edward Mehrez Ludger Paehler Wen Sun Steven L. Brunton 40 6 0 04 Mar 2024
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling Yuwei Yang Siqi Ouyang Xueyu Hu Mingyue Zheng Hao Zhou Lei Li 37 1 0 22 Feb 2024
Self-evolving Autoencoder Embedded Q-Network Ieee J. Senthilnath Senior Member Zhen Bangjian Zhou Wei Ng Deeksha Aggarwal Rajdeep Dutta Ji Wei Yoon Phyu Aung Keyu Wu Ieee Li Fellow Xiaoli Li 43 1 0 18 Feb 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov Artem Tsypin Kuzma Khrabrov Sergey Yakukhnov Pavel Strashnov ... Egor Rumiantsev Daniel Ezhov Manvel Avetisian Olga Popova Artur Kadurin 27 4 0 18 Jan 2024
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 30 1 0 15 Jan 2024
Distributed Reinforcement Learning for Molecular Design: Antioxidant case Huanyi Qin D. Akhiyarov Sophie Loehle Kenneth Chiu Mauricio Araya-Polo 33 0 0 03 Dec 2023
EduGym: An Environment and Notebook Suite for Reinforcement Learning Education Thomas M. Moerland Matthias Muller-Brockhausen Zhao Yang Andrius Bernatavicius Koen Ponse Tom Kouwenhoven Andreas Sauter Michiel van der Meer Bram M. Renting Aske Plaat OffRL 31 0 0 17 Nov 2023
Beyond Average Return in Markov Decision Processes Alexandre Marthe Aurélien Garivier Claire Vernade 25 4 0 31 Oct 2023
Reward Dropout Improves Control: Bi-objective Perspective on Reinforced LM Changhun Lee Chiehyeon Lim 34 0 0 06 Oct 2023
SALSA: Semantically-Aware Latent Space Autoencoder Kathryn E. Kirchoff Travis Maxfield Alexander Tropsha Shawn M. Gomez 16 2 0 04 Oct 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 23 7 0 28 Sep 2023
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design Jeff Guo P. Schwaller 32 6 0 25 Sep 2023
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug Design M. Chadi H. Mousannif Ahmed Aamouche BDL 52 2 0 24 Sep 2023
Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method Jinmin Fan Chao Qian Shaodong Zhou 10 0 0 15 Sep 2023
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation Gregory W. Kyro Anton Morgunov Rafael I. Brent Victor S. Batista 30 12 0 11 Sep 2023
Reinforcement Learning for Generative AI: A Survey Yuanjiang Cao Quan.Z Sheng Julian McAuley Lina Yao SyDa 46 10 0 28 Aug 2023
Discovering the Symptom Patterns of COVID-19 from Recovered and Deceased Patients Using Apriori Association Rule Mining Mohammad Dehghani Zahra Yazdanparast 11 10 0 13 Aug 2023
Reinforcement Learning for Generative AI: State of the Art, Opportunities and Open Research Challenges Giorgio Franceschelli Mirco Musolesi AI4CE 40 20 0 31 Jul 2023
TorchRL: A data-driven decision-making library for PyTorch Albert Bou Matteo Bettini Sebastian Dittert Vikash Kumar Shagun Sodhani Xiaomeng Yang Gianni De Fabritiis Vincent Moens OffRL AI4CE 22 37 0 01 Jun 2023
S-REINFORCE: A Neuro-Symbolic Policy Gradient Approach for Interpretable Reinforcement Learning R. Dutta Qinchen Wang Ankur Singh Dhruv Kumarjiguda Xiaoli Li Senthilnath Jayavelu 22 2 0 12 May 2023
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design Jeff Guo P. Schwaller 29 10 0 10 May 2023
Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Novel Proteins Markus J. Buehler 22 21 0 07 May 2023
Deep RL at Scale: Sorting Waste in Office Buildings with a Fleet of Mobile Manipulators Alexander Herzog Kanishka Rao Karol Hausman Yao Lu Paul Wohlhart ... Noah Brown Mrinal Kalakrishnan Julian Ibarz P. Pastor Sergey Levine OffRL 38 23 0 05 May 2023