Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs

This repository contains preprocessed graph datasets and the diffusion model checkpoint used in the publication "Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs" published on arXiv https://arxiv.org/abs/2512.18454. Training, Validation and OOD datasets (dataset_*.pt) Diffusion Model checkpoint used for the paper (checkpoint_epoch_1390.pt) Log-likelihoods and trajectory features for all datasets (metrics_*.pt)