Sample-efficient Multi-objective Molecular Optimization with GFlowNets

8 February 2023

Papers citing "Sample-efficient Multi-objective Molecular Optimization with GFlowNets"

28 / 28 papers shown

Title
Preferential Multi-Objective Bayesian Optimization for Drug Discovery Tai Dang Long-Hung Pham Sang T. Truong Ari Glenn Wendy Nguyen Edward A. Pham Jeffrey S. Glenn Sanmi Koyejo Thang Luong 69 0 0 21 Mar 2025
Process-Supervised LLM Recommenders via Flow-guided Tuning Chongming Gao Mengyao Gao Chenxiao Fan Shuai Yuan Wentao Shi Xiangnan He 76 2 0 10 Mar 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 74 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 68 0 0 03 Mar 2025
Gradient-Based Multi-Objective Deep Learning: Algorithms, Theories, Applications, and Beyond Weiyu Chen Xiaoyuan Zhang Baijiong Lin Xi Victoria Lin Han Zhao Qingfu Zhang James T. Kwok 75 2 0 19 Jan 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 42 3 0 31 Dec 2024
FERERO: A Flexible Framework for Preference-Guided Multi-Objective Learning Lisha Chen A. F. M. Saif Yanning Shen Tianyi Chen 71 2 0 02 Dec 2024
Optimizing Backward Policies in GFlowNets via Trajectory Likelihood Maximization Timofei Gritsaev Nikita Morozov S. Samsonov D. Tiapkin 16 0 0 20 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 40 0 0 15 Oct 2024
Beyond Squared Error: Exploring Loss Design for Enhanced Training of Generative Flow Networks Rui Hu Yifan Zhang Zhuoran Li Longbo Huang 35 0 0 03 Oct 2024
GFlowNet Pretraining with Inexpensive Rewards Mohit Pandey G. Subbaraj Emmanuel Bengio AI4CE 44 3 0 15 Sep 2024
Preference-Optimized Pareto Set Learning for Blackbox Optimization Zhang Haishan Diptesh Das Koji Tsuda 39 1 0 19 Aug 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 37 12 0 23 Jun 2024
Training Greedy Policy for Proposal Batch Selection in Expensive Multi-Objective Combinatorial Optimization Deokjae Lee Hyun Oh Song Kyunghyun Cho OffRL 38 0 0 21 Jun 2024
Few for Many: Tchebycheff Set Scalarization for Many-Objective Optimization Xi Lin Yilu Liu Xiao-Yan Zhang Fei Liu Zhenkun Wang Qingfu Zhang 35 4 0 30 May 2024
Pessimistic Backward Policy for GFlowNets Hyosoon Jang Yunhui Jang Minsu Kim Jinkyoo Park Sungsoo Ahn 57 4 0 25 May 2024
Ant Colony Sampling with GFlowNets for Combinatorial Optimization Minsu Kim Sanghyeok Choi Hyeon-Seob Kim Jiwoo Son Jinkyoo Park Yoshua Bengio 41 23 0 11 Mar 2024
Generative AI for Controllable Protein Sequence Design: A Survey Yiheng Zhu Zitai Kong Jialun Wu Weize Liu Yuqiang Han Mingze Yin Hongxia Xu Chang-Yu Hsieh Tingjun Hou AI4CE 35 6 0 16 Feb 2024
Improved off-policy training of diffusion samplers Marcin Sendera Minsu Kim Sarthak Mittal Pablo Lemos Luca Scimeca Jarrid Rector-Brooks Alexandre Adam Yoshua Bengio Nikolay Malkin OffRL 66 17 0 07 Feb 2024
Panacea: Pareto Alignment via Preference Adaptation for LLMs Yifan Zhong Chengdong Ma Xiaoyuan Zhang Ziran Yang Haojun Chen Qingfu Zhang Siyuan Qi Yaodong Yang 54 30 0 03 Feb 2024
Dealing with Structure Constraints in Evolutionary Pareto Set Learning Xi Lin Xiao-Yan Zhang Zhiyuan Yang Qingfu Zhang 24 0 0 31 Oct 2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation Yiheng Zhu Zhenqiu Ouyang Ben Liao Jialun Wu YiXuan Wu Chang-Yu Hsieh Tingjun Hou Jian Wu AI4CE 18 5 0 15 May 2023
Trajectory balance: Improved credit assignment in GFlowNets Nikolay Malkin Moksh Jain Emmanuel Bengio Chen Sun Yoshua Bengio 145 166 0 31 Jan 2022
Local Latent Space Bayesian Optimization over Structured Inputs N. Maus Haydn Jones Juston Moore Matt J. Kusner John Bradshaw J. Gardner BDL 49 69 0 28 Jan 2022
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 200 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 270 5,660 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 279 9,136 0 06 Jun 2015