5 accepted papers
Molecular conformations, the stable three-dimensional structures corresponding to local minima on the potential energy surface, govern key molecular properties and consequently underpin a wide range of downstream tasks. However, contemporary learning-based methods often lack scalability, interpretab
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…
The generative mechanisms behind real-world event sequences are often heterogeneous, leading to data that possesses inherent clustering structures. However, most existing temporal point processes (TPPs) treat different event sequences independently, without leveraging the clustering structures when
Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformation generation methods for small molecules and proteins, these methods struggle to generate polymer conformations due to…
Predicting molecular ground-state conformation (i.e., energy-minimized conformation) is crucial for many chemical applications such as molecular docking and property prediction. Classic energy-based simulation is time-consuming when solving this problem, while existing learning-based methods have a…