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1. pfizer-opensource/e3moldiffusion pfizer-opensource/e3moldiffusion Public

   Research repository for diffusion based structure based drug design

   Jupyter Notebook 16 2

2. eqgat-diff eqgat-diff Public

   Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation

   Python 14

3. Bayer-Group/eqgat Bayer-Group/eqgat Public

   Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)

   Python 20

4. bayer-science-for-a-better-life/phc-gnn bayer-science-for-a-better-life/phc-gnn Public

   Implementation of the Paper: "Parameterized Hypercomplex Graph Neural Networks for Graph Classification" by Tuan Le, Marco Bertolini, Frank Noé and Djork-Arné Clevert

   Python 32 6

5. bayer-science-for-a-better-life/neuraldecipher bayer-science-for-a-better-life/neuraldecipher Public

   Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert

   Python 26 9

6. neural-net-random-art neural-net-random-art Public

   Repository for creating random abstract art using fully connected neural networks

   Jupyter Notebook 42 13