GNNs

Liu, Yunchao; Moretti, Rocco; Wang, Yu; Dong, Ha; Yan, Bailu; Bodenheimer, Bobby; Derr, Tyler; Meiler, Jens. “Advancements in ligand-based virtual screening through the synergistic integration of graph neural networks and expert-crafted descriptors.” Journal of Chemical Information and Modeling 65, no. 10 (2025): 4898-4905. Read More