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
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 31 0 0 11 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 64 0 0 01 May 2025
A 3D pocket-aware and affinity-guided diffusion model for lead optimization Anjie Qiao Junjie Xie Yifan Jiang Hao Zhang Jiahua Rao Shuangjia Zheng Yuedong Yang Zhilin Wang Guo-Bo Li J. Lei DiffM MedIm 38 0 0 29 Apr 2025
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Hao Zhang Xue Liu 58 2 0 26 Mar 2025
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation Chen Li Huidong Tang Ye Zhu Yoshihiro Yamanishi AI4CE 41 0 0 17 Mar 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
MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts Nian Ran Yue Wang Richard Allmendinger 75 0 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
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 88 0 0 09 Feb 2025
Graph Generative Pre-trained Transformer Xiaohui Chen Yinkai Wang Jiaxing He Yuanqi Du S. Hassoun Xiaolin Xu Li Liu 43 1 0 03 Jan 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 51 3 0 31 Dec 2024
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces Nianze Tao OOD OODD BDL 108 0 0 16 Dec 2024
Molecule Generation with Fragment Retrieval Augmentation Seul Lee Karsten Kreis Srimukh Prasad Veccham Meng Liu Danny Reidenbach Saee Paliwal Arash Vahdat Weili Nie VLM 75 1 0 18 Nov 2024
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 53 1 0 03 Nov 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation Giangiacomo Mercatali Yogesh Verma André Freitas Vikas K. Garg 31 3 0 31 Oct 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 42 0 0 15 Oct 2024
Diversity-Aware Reinforcement Learning for de novo Drug Design Hampus Gummesson Svensson C. Tyrchan O. Engkvist M. Chehreghani 24 1 0 14 Oct 2024
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space Wenhao Gao Shitong Luo Connor W. Coley 26 5 0 04 Oct 2024
GFlowNet Pretraining with Inexpensive Rewards Mohit Pandey G. Subbaraj Emmanuel Bengio AI4CE 47 3 0 15 Sep 2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design Dannong Wang Jintai Chen Zhiding Liang Tianfan Fu Xiao-Yang Liu 23 1 0 13 Sep 2024
Large Language Models in Drug Discovery and Development: From Disease Mechanisms to Clinical Trials Yizhen Zheng Huan Yee Koh M. Yang Li Li Lauren T. May Geoffrey I. Webb Shirui Pan George Church LM&MA 44 9 0 06 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 16 0 0 19 Aug 2024
Small Molecule Optimization with Large Language Models Philipp Guevorguian Menua Bedrosian Tigran Fahradyan Gayane Chilingaryan Hrant Khachatrian Armen Aghajanyan 40 1 0 26 Jul 2024
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets Ulrich A. Mbou Sob Qiulin Li Miguel Arbesú Oliver E. Bent Andries P. Smit Arnu Pretorius 39 1 0 02 Jul 2024
DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing Yingzhou Lu Yaojun Hu Chenhao Li VLM 27 9 0 02 Jul 2024
LICO: Large Language Models for In-Context Molecular Optimization Tung Nguyen Aditya Grover 33 6 0 27 Jun 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 47 12 0 23 Jun 2024
Diagnosing and fixing common problems in Bayesian optimization for molecule design Austin Tripp José Miguel Hernández-Lobato 29 1 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
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning Artem Zholus Maksim Kuznetsov Roman Schutski Rim Shayakhmetov Daniil Polykovskiy Sarath Chandar Alex Zhavoronkov DiffM AI4CE 40 4 0 06 Jun 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng Yingzhou Lu Zaixi Zhang Zhongwei Wan Yao Ma Marinka Zitnik Tianfan Fu ELM 36 6 0 04 Jun 2024
TAGMol: Target-Aware Gradient-guided Molecule Generation Vineeth Dorna Subhalingam D Keshav Kolluru Shreshth Tuli Mrityunjay Singh Saurabh Singal N. M. A. Krishnan Sayan Ranu 40 2 0 03 Jun 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets Michal Koziarski Andrei Rekesh Dmytro Shevchuk A. V. D. Sloot Piotr Gaiñski Yoshua Bengio Cheng-Hao Liu Mike Tyers Robert A. Batey 46 13 0 01 Jun 2024
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders Naﬁz Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 45 0 0 31 May 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 51 7 0 27 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 47 4 0 07 May 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints M. Cretu Charles Harris Julien Roy Emmanuel Bengio Pietro Lió Bruno Correia Julien Roy Emmanuel Bengio Pietro Liò 34 1 0 02 May 2024
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design A. N. M. N. Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 49 1 0 30 Apr 2024
Deep Lead Optimization: Leveraging Generative AI for Structural Modification Odin Zhang Haitao Lin Hui Zhang Huifeng Zhao Yufei Huang Yuansheng Huang Dejun Jiang Chang-Yu Hsieh P. Pan Tingjun Hou 39 5 0 30 Apr 2024
Multi-objective generative AI for designing novel brain-targeting small molecules Ayush Noori Inaki Arango William E. Byrd Nada Amin 19 0 0 16 Apr 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 29 10 0 05 Apr 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 38 5 0 04 Apr 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
Molecular Generative Adversarial Network with Multi-Property Optimization Huidong Tang Chen Li Sayaka Kamei Yoshihiro Yamanishi Yasuhiko Morimoto 42 0 0 29 Mar 2024
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model Peng Zhou Jianmin Wang Chunyan Li Zixu Wang Yiping Liu ... Xibao Cai Houtim Lai Wei Liu Longyue Wang Xiangxiang Zeng 16 0 0 20 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
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization Xiangxin Zhou Xiwei Cheng Yuwei Yang Yu Bao Liang Wang Quanquan Gu 44 15 0 07 Mar 2024
Graph Diffusion Policy Optimization Yijing Liu Chao Du Tianyu Pang Chongxuan Li Wei Chen Min-Bin Lin 34 7 0 26 Feb 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS Mohammad Ghazi Vakili Christoph Gorgulla AkshatKumar Nigam Dmitry Bezrukov Daniel Varoli ... Feng Ren Yudong Cao Igor Štagljar Alán Aspuru-Guzik Alex Zhavoronkov 37 6 0 13 Feb 2024
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled Shengchao Liu Chengpeng Wang Jiarui Lu Weili Nie Hanchen Wang Zhuoxinran Li Bolei Zhou Jian Tang 37 3 0 29 Jan 2024