publications

Equal contributions are denoted by *

2025

  1. JCIM
    Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors
    Yunchao Liu, Rocco Moretti, Yu Wang, and 5 more authors
    Journal of Chemical Information and Modeling, 2025
    PMID: 40365985
    DOI

2024

  1. NeurIPS
    WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
    Yunchao Liu*, Ha Dong*, Xin Wang*, and 8 more authors
    In Advances in Neural Information Processing Systems, 2024
    DOI