2 papers
cs.AI2026
Multimodal Mixture-of-Experts with Retrieval Augmentation for Protein Active Site Identification
Jiayang Wu, Jiale Zhou, Rubo Wang +5
Accurate identification of protein active sites at the residue level is crucial for understanding protein function and advancing drug discovery. However, current methods face two c…
physics.chem-ph2024
Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
Xin Xia, Yajie Zhang, Xiangxiang Zeng +3
Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence tec…