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1. pfizer-opensource/pilot-sbdd pfizer-opensource/pilot-sbdd Public

   Official implementation of the pre-print "Coupled Fragment-Based Generative Modeling with Stochastic Interpolants" by Tuan Le, Yanfei Guan, Djork-Arné Clevert and Kristof T. Schütt.

   Jupyter Notebook 6 1

2. pfizer-opensource/symmetry-induced-score-matching pfizer-opensource/symmetry-induced-score-matching Public

   Official implementation of the NeurIPS 25 Paper: "Diffusion Generative Modeling on Lie Group Representations"

   Jupyter Notebook 13 2

3. pfizer-opensource/e3moldiffusion pfizer-opensource/e3moldiffusion Public

   Research repository for diffusion based structure based drug design

   Jupyter Notebook 30 4

4. 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

5. 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

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

   Repository for creating random abstract art using fully connected neural networks

   Jupyter Notebook 43 12