ChemXTree: A Tree-enhanced Classification Approach to Small-molecule Drug Discovery
Yuzhi Richie Xu, Xinxin Liu, Jiankai Ge, Wei Xia, Cheng‐Wei Ju, Haiping Zhang, John Z.H. Zhang
ChemXTree improves small-molecule drug discovery by integrating tree-based algorithms with a graph model, showing superior performance in feature optimization on benchmark datasets.
bioRxiv · Nov 28, 2023 · PreprintBioinformatics