7 citations · 8 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
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…
Edge Classification on Graphs: New Directions in Topological Imbalance
Xueqi Cheng, Yu Wang, Yunchao Liu +3
Recent years have witnessed the remarkable success of applying Graph machine learning (GML) to node/graph classification and link prediction. However, edge classification task that…
A Topological Perspective on Demystifying GNN-Based Link Prediction Performance
Yu Wang, Tong Zhao, Yuying Zhao +4
Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs…