WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking. - Yunchao Liu 001; Ha Dong; Xin Wang 061; Rocco Moretti; Yu Wang 160; Zhaoqian Su; Jiawei Gu; Bobby Bodenheimer; Charles David Weaver; Jens Meiler; Tyler Derr (NeurIPS, 2024)

Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors. - Yunchao Liu 001; Rocco Moretti; Yu Wang 160; Ha Dong; Bailu Yan; Bobby Bodenheimer; Tyler Derr; Jens Meiler (J. Chem. Inf. Model., 2025)