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Hai-Han Liu

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#graph neural networks Sep 2026

Systematic Evaluation of Graph Neural Networks for Ligand-Based Virtual Screening on ChEMBL Datasets

This work performs a systematic evaluation of graph neural networks (GNNs) using a ChEMBL-derived dataset spanning 5,368 targets and 1.59 million activity records, capturing the long-tailed distributions and target-specific imbalances commonly observed in pharmaceutical data.

Hai-Han Liu, Jia-Qi Lin, Ying Fan et al. · 0 citations

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