3 papers
q-bio.QM2025
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches
Xuefeng Liu, Songhao Jiang, Xiaotian Duan +14
Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. Binding affinity, which characterizes the strength of biomolecular…
cs.LG2025
Bidirectional Hierarchical Protein Multi-Modal Representation Learning
Xuefeng Liu, Songhao Jiang, Chih-chan Tien +2
Protein representation learning is critical for numerous biological tasks. Recently, large transformer-based protein language models (pLMs) pretrained on large scale protein sequen…
cs.LG2025
Entropy-Reinforced Planning with Large Language Models for Drug Discovery
Xuefeng Liu, Chih-chan Tien, Peng Ding +2
The objective of drug discovery is to identify chemical compounds that possess specific pharmaceutical properties toward a binding target. Existing large language models (LLMS) can…