Pre-training of Molecular GNNs via Conditional Boltzmann Generator

no code implementations • 20 Dec 2023 • Daiki Koge, Naoaki Ono, Shigehiko Kanaya

We show that our model has a better prediction performance for molecular properties than existing pre-training methods using molecular graphs and three-dimensional molecular structures.

Molecular Property Prediction Property Prediction

Variational Autoencoding Molecular Graphs with Denoising Diffusion Probabilistic Model

no code implementations • 2 Jul 2023 • Daiki Koge, Naoaki Ono, Shigehiko Kanaya

To overcome this limitation, we propose a novel molecular deep generative model that incorporates a hierarchical structure into the probabilistic latent vectors.

Denoising Drug Discovery +3