Search Results for author: Kristof Schütt

Found 3 papers, 0 papers with code

Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation

no code implementations29 Sep 2023 Tuan Le, Julian Cremer, Frank Noé, Djork-Arné Clevert, Kristof Schütt

To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions.

3D Molecule Generation Drug Discovery

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