Graph latent diffusion-based molecular representation learning for enhanced generalization in molecular property prediction

This study aims to evaluate the effect of latent diffusion models on molecular representation learning from the perspective of generalization performance in molecular property prediction. To this end, we formulate a deep generative model for molecular representation learning based on a latent diffusion-based prior distribution, and introduce an evaluation methodology of generalization for learned molecular representations using the widely applicable information criterion (WAIC) and the widely ap