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cs.LG2026
GlassMol: Interpretable Molecular Property Prediction with Concept Bottleneck Models
Oscar Rivera, Ziqing Wang, Matthieu Dagommer +2
Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where sa…
cs.LG2026
RAPTOR: Ridge-Adaptive Logistic Probes
Ziqi Gao, Yaotian Zhu, Qingcheng Zeng +4
Probing studies what information is encoded in a frozen LLM's layer representations by training a lightweight predictor on top of them. Beyond analysis, probes are often used opera…