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cs.LG2026
RamanPFN: learning from Raman spectral structure with a tabular foundation model
Xingyu Pan, Huan Wang, Jinjia Guo +3
Raman spectroscopy enables label-free molecular characterization across materials science, analytical chemistry, biomedicine, and industrial process monitoring. However, machine le…
cs.LG2026
Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
Jinjiang Guo, Sheng Ding
The rapid growth of molecular foundation models and large language models (LLMs) has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are…
cs.LG2023
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations
Jinjiang Guo, Jie Li
The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Mos…