Apr, 2024
借助 GFlowNets 实现 DNA 编码库生成
Towards DNA-Encoded Library Generation with GFlowNets
Michał Koziarski, Mohammed Abukalam, Vedant Shah, Louis Vaillancourt, Doris Alexandra Schuetz...
TL;DRDNA-encoded libraries (DELs) are evaluated for protein-protein interaction (PPI) biased DEL design, using machine learning algorithms as rewards for the proposed GFlowNet-based generative approach, and investigating the use of structural information for hierarchical action space design. GFlowNets show promise for generating diverse combinatorial library candidates.