Optimization of Molecules via Deep Reinforcement Learning

19 October 2018

Papers citing "Optimization of Molecules via Deep Reinforcement Learning"

50 / 71 papers shown

Title
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
Human Implicit Preference-Based Policy Fine-tuning for Multi-Agent Reinforcement Learning in USV Swarm H. Kim Kanghoon Lee J. Park Jiachen Li Jinkyoo Park 62 1 0 05 Mar 2025
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 58 1 0 03 Nov 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
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
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 52 1 0 30 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
Enhancing selectivity using Wasserstein distance based reweighing Pratik Worah OOD 56 0 0 21 Jan 2024
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
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
High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling Y. Yin Yu Wang Gang Xu 32 4 0 04 May 2023
Utilizing Reinforcement Learning for de novo Drug Design Hampus Gummesson Svensson C. Tyrchan O. Engkvist M. Chehreghani 33 17 0 30 Mar 2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction Jiaqi Guan Wesley Wei Qian Xingang Peng Yufeng Su Jian-wei Peng Jianzhu Ma DiffM 34 162 0 06 Mar 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 36 1 0 17 Dec 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 33 51 0 28 Nov 2022
Proactive Robot Assistance via Spatio-Temporal Object Modeling Maithili Patel Sonia Chernova 29 26 0 28 Nov 2022
Actively Learning Costly Reward Functions for Reinforcement Learning André Eberhard Houssam Metni G. Fahland A. Stroh Pascal Friederich OffRL 35 0 0 23 Nov 2022
Deep Reinforcement Learning for Inverse Inorganic Materials Design Elton Pan Christopher Karpovich E. Olivetti AI4CE 27 11 0 21 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 32 66 0 13 Oct 2022
Exploration via Planning for Information about the Optimal Trajectory Viraj Mehta I. Char J. Abbate R. Conlin M. Boyer Stefano Ermon J. Schneider W. Neiswanger OffRL 27 6 0 06 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 190 64 0 30 Sep 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 33 11 0 20 Sep 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 28 14 0 18 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 33 28 0 19 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 43 44 0 17 Jun 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 30 75 0 06 Jun 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
AI-assisted Optimization of the ECCE Tracking System at the Electron Ion Collider C. Fanelli Z. Papandreou Karthik Suresh J. K. Adkins Y. Akiba ... Jie Zhang Y. Zhang Y. Zhao X. Zheng P. Zhuang 34 9 0 18 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Design of Detectors at the Electron Ion Collider with Artificial Intelligence C. Fanelli 13 7 0 09 Mar 2022
Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 23 15 0 01 Mar 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 32 1 0 14 Feb 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 55 69 0 28 Jan 2022
Reinforcement Learning based Sequential Batch-sampling for Bayesian Optimal Experimental Design Yonatan Ashenafi Piyush Pandita Sayan Ghosh OffRL 36 6 0 21 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
Unifying Likelihood-free Inference with Black-box Optimization and Beyond Dinghuai Zhang Jie Fu Yoshua Bengio Aaron Courville 31 13 0 06 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
Simulated annealing for optimization of graphs and sequences Xianggen Liu Pengyong Li Fandong Meng Hao Zhou Huasong Zhong Jie Zhou Lili Mou Sen Song 49 19 0 01 Oct 2021
On the Estimation Bias in Double Q-Learning Zhizhou Ren Guangxiang Zhu Haotian Hu Beining Han Jian-Hai Chen Chongjie Zhang 24 17 0 29 Sep 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 75 0 22 Sep 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs Anahita Iravanizad E. Medina Martin Stoll GNN 36 1 0 15 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 32 61 0 30 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
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 29 51 0 07 Jun 2021
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations G. Panapitiya Michael Girard Aaron Hollas V. Murugesan Wei Wang Emily Saldanha 33 46 0 26 May 2021
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 24 1 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
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021