Frontiers

Mechanical behavior, structural innovation, and design methods of novel materials and composite structures under complex loading

With the growing demand for resilient, efficient, and low carbon infrastructure, increasing attention has been directed toward novel materials and ...
Nature

Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design

A key challenge in structure-based drug design is generating three-dimensional molecules while preserving essential protein-ligand interactions. We propose DiffPharma, a structure-based pharmacophore ...
Nature

3D molecular generative framework for interaction-guided drug design

Deep generative modeling has a strong potential to accelerate drug design. However, existing generative models often face challenges in generalization due to limited data, leading to less innovative ...