Dunni3

Ian Dunn's repositories

Mixed continous/categorical flow-matching model for de novo molecule generation.

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A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

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Modeling Adaptive Resistance in the ERK Signaling Pathway

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A Euclidean diffusion model for structure-based drug design.

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Standalone charge assignment from Espaloma framework.

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Educational implementation of flow-matching on toy examples.

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Deep generative models of 3D grids for structure-based drug design

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Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

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MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation

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