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20222026
most citedDrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations

21 citations · 21 across the 4 of their papers we have counts for

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cs.LG2023

Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel

Xuan Li, Zhanke Zhou, Jiangchao Yao +3

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI)…