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cs.LG2025
Improving the accuracy and generalizability of molecular property regression models with a substructure-substitution-rule-informed framework
Xiaoyu Fan, Lin Guo, Ruizhen Jia +4
Artificial Intelligence (AI)-aided drug discovery is an active research field, yet AI models often exhibit poor accuracy in regression tasks for molecular property prediction, and…
cs.LG2023★ 10 cited
GLIME: General, Stable and Local LIME Explanation
Zeren Tan, Yang Tian, Jian Li
As black-box machine learning models grow in complexity and find applications in high-stakes scenarios, it is imperative to provide explanations for their predictions. Although Loc…