Jianzhu Ma

Keywords molecular interaction generative model unified AI model molecular structure prediction peptide design drug design molecular docking protein pocket atom-level interaction foundation model Introduction Artificial intelligence (AI) has revolutionized molecular structure prediction1,2,3,4 and design,5,6,7,8,9 yet current models typically rely on specialized algorithms tailored to specific tasks.

Abstract Higher-order genetic interactions, which have profound implications for understanding the molecular mechanisms of phenotypic variation, remain poorly characterized. Most studies to date have focused on pairwise interactions, as designing high-throughput experimental screenings for the vast combinatorial search space of higher-order molecular interactions is dauntingly challenging.