2 papers
cs.LG2026
Empowering LLMs for Structure-Based Drug Design via Exploration-Augmented Latent Inference
Xuanning Hu, Anchen Li, Qianli Xing +3
Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient unders…
q-bio.BM2025
A Collaborative Framework Integrating Large Language Model and Chemical Fragment Space: Mutual Inspiration for Lead Design
Hao Tuo, Yan Li, Xuanning Hu +3
Combinatorial optimization algorithm is essential in computer-aided drug design by progressively exploring chemical space to design lead compounds with high affinity to target prot…