Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
生成式多目标贝叶斯优化与可扩展批量评估用于样本高效的从头分子设计
机构 * Department of Chemical and Biological Engineering, University of Wisconsin--Madison, Madison, Wisconsin 53706, United States(化学与生物工程系,威斯康星大学麦迪逊分校) ; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States(化学与生物分子工程系,俄亥俄州立大学)
AI总结 本文提出了一种生成式多目标贝叶斯优化框架,通过生成候选分子并优化选择,提高样本效率和多样性,在分子设计中取得显著进展。