4 accepted papers
Modeling peptide cyclization is critical for the virtual screening of candidate peptides with desirable physical and pharmaceutical properties. This task is challenging because a cyclic peptide often exhibits diverse, ring-shaped conformations, which cannot be well captured by deterministic predicti…
Multi-modal learning aims to learn predictive models based on the data from different modalities. However, due to the requirement of data security and privacy protection, real-world multi-modal data are often scattered to different agents and cannot be shared across the agents, which limits the app…
Protein backbone generation plays a central role in de novo protein design and is significant for many biological and medical applications. Although diffusion and flow-based generative models provide potential solutions to this challenging task, they often generate proteins with undesired designabil…
Graph neural networks have been widely used to represent 3D molecules, which capture molecular attributes and geometric information through various message-passing mechanisms. This study proposes a novel quaternion message-passing (QMP) module that can be plugged into many existing 3D molecular repr…