2025
Enhancing Generalizability in Molecular Conformation Generation with METRIZATION-Informed Geometric Diffusion Pretraining
AAAI 2025technical
Diffusion-based generative models have recently excelled in generating molecular conformations but struggled with the generalization issue -- models trained on one dataset may produce meaningless conformations on out-of-distribution molecules. On the other hand, distance geometry serves as a genera…