2024
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
ICLR 2024poster
Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space…