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Poster
in
Workshop: AI for Science: Scaling in AI for Scientific Discovery

Equivariant Neural Diffusion for Molecule Generation

François Cornet · Grigory Bartosh · Mikkel Schmidt · Christian Andersson Naesseth

Keywords: [ Diffusion Models ] [ equivariant neural networks ] [ Molecule Generation ]


Abstract:

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation in END lies in its learnable forward process for enhanced generative modelling. Rather than pre-specified, the forward process is parameterized through a time- and data-dependent transformation that is equivariant to rigid transformations. Through a series of experiments on standard molecule generation benchmarks, we demonstrate that END improves on several strong baselines for both unconditional and conditional generation.

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