Generalist Large Language Models for Molecular Property Prediction: Distilling Knowledge from Specialist Models
arXiv:2603.12344v1 Announce Type: new Abstract: Molecular Property Prediction (MPP) is a central task in drug discovery. While Large Language Models (LLMs) show promise as generalist models for MPP, their current performance remains below the threshold for practical adoption. We propose TreeKD, a novel knowledge distillation method that transfers complementary knowledge from tree-based specialist models into LLMs. Our approach trains specialist decision trees on functional group features, then verbalizes their learned predictive rules as natural language to enable rule-augmented […]