3 papers
cs.AI2026
MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems
Frazier N. Baker, Trieu Nguyen, Reza Averly +4
Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (…
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.LG2025
PepEVOLVE: Position-Aware Dynamic Peptide Optimization via Group-Relative Advantage
Trieu Nguyen, Hao-Wei Pang, Shasha Feng
Macrocyclic peptides are an emerging modality that combines biologics-like affinity with small-molecule-like developability, but their vast combinatorial space and multi-parameter…