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
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation Thomas Löhr Michael Dodds Lili Cao Mikhail Kabeshov Michele Assante J. Janet Marco Klähn Ola Engkvist 16 0 0 22 Jan 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
DrugAssist: A Large Language Model for Molecule Optimization Geyan Ye Xibao Cai Houtim Lai Xing Wang Junhong Huang Longyue Wang Wei Liu Xian Zeng 51 23 0 28 Dec 2023
Olfactory Label Prediction on Aroma-Chemical Pairs Laura Sisson Aryan Amit Barsainyan Mrityunjay Sharma Ritesh Kumar 11 0 0 26 Dec 2023
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 23 19 0 21 Dec 2023
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise Rebecca M. Neeser Bruno Correia Philippe Schwaller 21 1 0 20 Dec 2023
Episodic Return Decomposition by Difference of Implicitly Assigned Sub-Trajectory Reward Hao-Chu Lin Hongqiu Wu Jiaji Zhang Yihao Sun Junyin Ye Yang Yu 24 2 0 17 Dec 2023
Docking-based generative approaches in the search for new drug candidates Tomasz Danel Jan Leski Sabina Podlewska Igor T. Podolak 24 22 0 22 Nov 2023
Conformal Drug Property Prediction with Density Estimation under Covariate Shift Siddhartha Laghuvarapu Zhen Lin Jimeng Sun 20 4 0 18 Oct 2023
Molecular De Novo Design through Transformer-based Reinforcement Learning Pengcheng Xu Tao Feng Tianfan Fu Siddhartha Laghuvarapu Jimeng Sun 14 1 0 09 Oct 2023
Reward Dropout Improves Control: Bi-objective Perspective on Reinforced LM Changhun Lee Chiehyeon Lim 34 0 0 06 Oct 2023
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design Tony Shen Seonghwan Seo Grayson Lee Mohit Pandey Jason R. Smith Artem Cherkasov Woo Youn Kim Martin Ester 91 0 0 05 Oct 2023
Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare Santiago Miret Adriana Hugessen Mariano Phielipp Glen Berseth 11 16 0 04 Oct 2023
De Novo Drug Design with Joint Transformers Adam Izdebski Ewelina Węglarz-Tomczak Ewa Szczurek Jakub M. Tomczak ViT 21 3 0 03 Oct 2023
Drug Discovery with Dynamic Goal-aware Fragments Seul Lee Seanie Lee Kenji Kawaguchi Sung Ju Hwang 20 5 0 02 Oct 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
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
Will More Expressive Graph Neural Networks do Better on Generative Tasks? Xian-Quan Zou Xiangyu Zhao Pietro Lio' Yiren Zhao 15 2 0 23 Aug 2023
Deep reinforcement learning for process design: Review and perspective Qitong Gao Artur M. Schweidtmann AI4CE 22 14 0 15 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
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization Hyeon-Seob Kim Minsu Kim Sungsoo Ahn Jinkyoo Park OffRL 39 7 0 02 Jun 2023
Emergent Incident Response for Unmanned Warehouses with Multi-agent Systems* Yibo Guo Mingxin Li Jingting Zong Mingliang Xu 24 0 0 29 May 2023
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design Jeff Guo P. Schwaller 29 10 0 10 May 2023
Utilizing Reinforcement Learning for de novo Drug Design Hampus Gummesson Svensson C. Tyrchan O. Engkvist M. Chehreghani 30 17 0 30 Mar 2023
Automated patent extraction powers generative modeling in focused chemical spaces Akshay Subramanian Kevin P. Greenman Alexis Gervaix Tzuhsiung Yang Rafael Gómez-Bombarelli 38 6 0 14 Mar 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language Philipp Seidl Andreu Vall Sepp Hochreiter G. Klambauer 62 37 0 06 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 63 10 0 01 Mar 2023
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding Zhangyang Gao Yuqi Hu Cheng Tan Stan Z. Li 34 13 0 14 Feb 2023
3D Molecular Generation via Virtual Dynamics Shuqi Lu Lin Yao X. Chen Hang Zheng Di He Guolin Ke DiffM 26 7 0 12 Feb 2023
Machine Learning for Synthetic Data Generation: A Review Ying-Cheng Lu Minjie Shen Huazheng Wang Xiao Wang Capucine Van Rechem Tianfan Fu Wenqi Wei SyDa 42 140 0 08 Feb 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 21 6 0 07 Feb 2023
Generative Diffusion Models on Graphs: Methods and Applications Junfeng Fang Wenqi Fan Yunqing Liu Jiatong Li Hang Li Hui Liu Jiliang Tang Qing Li MedIm DiffM 32 58 0 06 Feb 2023
Proposing Novel Extrapolative Compounds by Nested Variational Autoencoders Yoshihiro Osakabe A. Asahara DRL 25 0 0 06 Feb 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
Structure-based drug discovery with deep learning Rıza Özçelik D. V. Tilborg José Jiménez-Luna F. Grisoni AI4CE 23 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
Molecular Graph Generation by Decomposition and Reassembling Masatsugu Yamada M. Sugiyama 16 4 0 11 Dec 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 30 51 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
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Jinho Chang Jong Chul Ye AI4CE 22 29 0 19 Nov 2022
An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule Optimization Elvin Lo Pin-Yu Chen 37 0 0 27 Oct 2022
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES E. Bjerrum Christian Margreitter Thomas Blaschke Raquel Lopez-Rios de Castro 34 11 0 22 Oct 2022
Deep Reinforcement Learning for Inverse Inorganic Materials Design Elton Pan Christopher Karpovich E. Olivetti AI4CE 19 11 0 21 Oct 2022
A Transformer-based Generative Model for De Novo Molecular Design Wenlu Wang Ye Wang Honggang Zhao Simone Sciabola 8 0 0 17 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 29 67 0 13 Oct 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022