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Guiding Deep Molecular Optimization with Genetic Exploration

4 July 2020

Papers citing "Guiding Deep Molecular Optimization with Genetic Exploration"

43 / 43 papers shown

Title
Automated Modeling Method for Pathloss Model Discovery Ahmad Anaqreh Shih-Kai Chou M. Mohorčič Thomas Lagkas Carolina Fortuna 139 0 0 29 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 178 0 0 01 May 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 210 1 0 08 Mar 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 358 0 0 09 Feb 2025
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Jun Wang Xue Liu 168 3 0 07 Feb 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 179 6 0 31 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 184 11 0 18 Nov 2024
Inversion-based Latent Bayesian Optimization Jaewon Chu Jinyoung Park Seunghun Lee H. Kim BDL 89 7 0 08 Nov 2024
Learning Solution-Aware Transformers for Efficiently Solving Quadratic Assignment Problem Zhentao Tan Yadong Mu 105 3 0 14 Jun 2024
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization Xiangxin Zhou Xiwei Cheng Yuwei Yang Yu Bao Liang Wang Quanquan Gu 122 21 0 07 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 125 2 0 22 Feb 2024
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 122 24 0 21 Dec 2023
Advancing Bayesian Optimization via Learning Correlated Latent Space Seunghun Lee Jaewon Chu S. Kim Juyeon Ko Hyunwoo J. Kim BDL 186 10 0 31 Oct 2023
Drug Discovery with Dynamic Goal-aware Fragments Seul Lee Seanie Lee Kenji Kawaguchi Sung Ju Hwang 185 12 0 02 Oct 2023
RL4CO: an Extensive Reinforcement Learning for Combinatorial Optimization Benchmark Federico Berto Chuanbo Hua J. Park Laurin Luttmann Yining Ma ... Guojie Song Changhyun Kwon Kevin Tierney Lin Xie Jinkyoo Park OffRL 256 40 0 29 Jun 2023
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization Hyeon-Seob Kim Minsu Kim SungSoo Ahn Jinkyoo Park OffRL 190 8 0 02 Jun 2023
De Novo Molecular Generation via Connection-aware Motif Mining Zijie Geng Shufang Xie Ziheng Lu Lijun Wu Tao Qin Jie Wang Yongdong Zhang Feng Wu Tie-Yan Liu 110 36 0 02 Feb 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 241 17 0 26 Jan 2023
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 149 58 0 28 Nov 2022
SCGG: A Deep Structure-Conditioned Graph Generative Model Faezeh Faez Negin Hashemi Dijujin M. Baghshah Hamid R. Rabiee GNN BDL 93 6 0 20 Sep 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 155 32 0 19 Jul 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 192 89 0 06 Jun 2022
GSR: A Generalized Symbolic Regression Approach Tony Tohme Dehong Liu K. Youcef-Toumi 147 16 0 31 May 2022
Sym-NCO: Leveraging Symmetricity for Neural Combinatorial Optimization Minsu Kim Junyoung Park Jinkyoo Park 192 105 0 26 May 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White Adamo Young Rose Yu A. Aspuru‐Guzik 118 178 0 31 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 251 93 0 28 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications Yanqiao Zhu Yuanqi Du Yinkai Wang Yichen Xu Jieyu Zhang Qiang Liu Shu Wu 3DV GNN 172 80 0 13 Mar 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 156 78 0 28 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 106 2 0 21 Jan 2022
A molecular generative model with genetic algorithm and tree search for cancer samples Sejin Park Hyunju Lee 87 2 0 16 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 88 2 0 07 Dec 2021
Symbolic Regression via Neural-Guided Genetic Programming Population Seeding T. Nathan Mundhenk Mikel Landajuela Ruben Glatt Claudio Santiago Daniel Faissol Brenden K. Petersen 194 102 0 29 Oct 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 138 87 0 29 Oct 2021
Surrogate- and invariance-boosted contrastive learning for data-scarce applications in science Charlotte Loh T. Christensen Rumen Dangovski Samuel Kim Marin Soljacic 96 21 0 15 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 106 6 0 10 Oct 2021
Unifying Likelihood-free Inference with Black-box Optimization and Beyond Dinghuai Zhang Jie Fu Yoshua Bengio Aaron Courville 157 15 0 06 Oct 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 138 55 0 29 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 121 57 0 07 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 140 153 0 18 Mar 2021
Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz Henry Jackson-Flux Pashmina Cameron F. Sirockin Nadine Schneider N. Stiefl Marwin H. S. Segler Marc Brockschmidt AI4CE 104 77 0 05 Mar 2021
Deep Graph Generators: A Survey Faezeh Faez Yassaman Ommi M. Baghshah Hamid R. Rabiee GNN AI4CE 160 61 0 31 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min Srinivasan Parthasarathy Xia Ning 247 77 0 08 Dec 2020
Maximum Reward Formulation In Reinforcement Learning S. Gottipati Yashaswi Pathak Rohan Nuttall Sahir Raviteja Chunduru Ahmed Touati Sriram Ganapathi Subramanian Matthew E. Taylor Sarath Chandar 122 14 0 08 Oct 2020