College of Computer Science and Technology, Zhejiang University; Polytechnic Institute, Zhejiang University; Second Affiliated Hospital School of Medicine, Zhejiang University; College of Pharmaceutical Sciences, Zhejiang University
Yiheng Zhu, Jialu Wu, Chaowen Hu, Jiahuan Yan, kim hsieh, Tingjun Hou, Jian Wu
drug discovery;multi-objective molecular optimization;Bayesian optimization;generative flow networks
Sample-efficient Multi-objective Molecular Optimization with GFlowNets