4 accepted papers
Three-dimensional atomic arrangements of biomolecules are key to demystifying biological functions. The rapid expansion of accessible structural data, driven by advances in AI for science, highlights the critical challenge of efficiently modeling large-scale biomolecular structures, which are high-d
Proteins encode diverse functions within complex three-dimensional structures, yet most deep learning representations remain highly entangled, obscuring the biophysical signals that underlie function. Here we introduce ProtDiS, a knowledge-guided framework that decomposes pretrained protein micro-en…
Understanding the structural dynamics of biomolecules is crucial for uncovering biological functions. As molecular dynamics (MD) simulation data becomes more available, deep generative models have been developed to synthesize realistic MD trajectories. However, existing methods produce fixed-length
Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts the applicability of these prediction models. In this paper, we present the Multi-Grained Target Perception network (MTPN