Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

Understand

Designing new molecules is essential for drug discovery and material science.

• Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating high-fidelity molecules.
• However, current generative models only focus on modeling either 2D bonding graphs or 3D geometries, which are two complementary descriptors for molecules.
• The lack of ability to jointly model both limits the improvement of generation quality and further downstream applications.