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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

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Jintong Du

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#graph neural networks Sep 2026

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

The performance of target-specific, ligand-based virtual screening models is strongly influenced by dataset characteristics, including data availability, class imbalance, and evaluation strategies. In this work, we perform a systematic evaluation of graph neural networks (GNNs) using a ChEMBL-derived dataset spanning...

Haihan Liu, Jiaqi Lin, Ying Fan et al. · 0 citations

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