2 papers
cs.LG2026
PepThink-R1: LLM for Interpretable Cyclic Peptide Optimization with CoT SFT and Reinforcement Learning
Ruheng Wang, Hang Zhang, Trieu Nguyen +5
Designing therapeutic peptides with tailored properties is hindered by the vastness of sequence space, limited experimental data, and poor interpretability of current generative mo…
cs.LG2026
Retrieval-Augmented Foundation Models for Matched Molecular Pair Transformations to Recapitulate Medicinal Chemistry Intuition
Bo Pan, Peter Zhiping Zhang, Hao-Wei Pang +4
Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-mole…