3 papers
cs.LG2025
Scaffold-Aware Generative Augmentation and Reranking for Enhanced Virtual Screening
Xin Wang, Yu Wang, Yunchao Liu +2
Ligand-based virtual screening (VS) is an essential step in drug discovery that evaluates large chemical libraries to identify compounds that potentially bind to a therapeutic targ…
cs.LG2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
Yunchao Liu, Ha Dong, Xin Wang +8
While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best b…
cs.IR2024
Augmenting Textual Generation via Topology Aware Retrieval
Yu Wang, Nedim Lipka, Ruiyi Zhang +6
Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccu…