Sep 2026
Deep Learning Protocols for Predicting Drug Mechanism of Action and Drug-Target Interactions.
Y. Sun, Cheng-You Liu, Zi-Hao Jing et al.
· Methods in molecular biology · 0 citations
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Aug 2026
Toward Imbalanced Molecular Property Regression: A Benchmark Study and Interval-Aware Mixture of Experts
Molecular property prediction is a key task in AI-driven drug discovery, yet the prevalence and impact of label imbalances in molecular property regression remain poorly understood. Through a systematic benchmark of widely used molecular property data sets, we show that target values are often highly imbalanced and tha...
Y. Sun, Yu Shi, Alana Deng et al.
· Journal of Chemical Informat... · 0 citations