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@noegroup AI4Science group, FU Berlin (Frank Noé and co-workers)

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    25 repositories

    • tmprss2_structures

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Sep 5, 2024Sep 5, 2024

    • aggforce

      Public
      Force aggregation code aimed at coarse-grained molecular dynamics
      Python
      •
      Apache License 2.0
      •1•4•0•0•Updated Jul 23, 2024Jul 23, 2024

    • bgmol

      Public
      Molecular mechanics systems and simulation data
      Python
      •
      MIT License
      •6•15•5•3•Updated Jun 3, 2024Jun 3, 2024

    • submitit

      Public
      Python 3.8+ toolbox for submitting jobs to Slurm
      Python
      •
      MIT License
      •125•0•0•0•Updated May 28, 2024May 28, 2024

    • bgflow

      Public
      Boltzmann Generators and Normalizing Flows in PyTorch
      Jupyter Notebook
      •
      MIT License
      •38•151•14•9•Updated Jan 30, 2024Jan 30, 2024

    • rigid-flows

      Public
      Jupyter Notebook
      •1•10•1•0•Updated Dec 13, 2023Dec 13, 2023

    • aggforce-legacy

      Public
      Mapping forces for bottom-up molecular coarse-graining
      Python
      •
      Apache License 2.0
      •3•7•0•1•Updated Nov 30, 2023Nov 30, 2023

    • deep_nanobarcode

      Public
      Software for deep-learning-based identification of protein nanobarcodes in fluorescence microscopy images
      Jupyter Notebook
      •
      Other
      •0•0•0•0•Updated Oct 25, 2023Oct 25, 2023

    • deep_sxt

      Public
      Software for deep learning-based segmentation and reconstruction of cryo-soft x-ray tomograms
      Python
      •
      Other
      •0•2•0•0•Updated Jul 5, 2023Jul 5, 2023

    • flox

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jan 24, 2023Jan 24, 2023

    • two_peptides

      Public
      Simulations of two peptides in solution
      Jupyter Notebook
      •2•1•0•0•Updated Dec 1, 2022Dec 1, 2022

    • flowm

      Public
      Flow-matching for coarse graining of miniproteins.
      Python
      •
      Other
      •2•15•1•0•Updated Nov 18, 2022Nov 18, 2022

    • SATRAM

      Public
      Python
      •
      MIT License
      •1•4•0•0•Updated Sep 1, 2022Sep 1, 2022

    • stochastic_normalizing_flows

      Public
      Stochastic Normalizing Flows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •11•73•1•0•Updated Dec 9, 2021Dec 9, 2021

    • paper_boltzmann_generators

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •32•85•5•1•Updated Dec 6, 2021Dec 6, 2021

    • smooth_normalizing_flows

      Public
      Supplementary Material for the Smooth Normalizing Flow paper.
      Jupyter Notebook
      •0•1•0•0•Updated Oct 12, 2021Oct 12, 2021

    • dlqmc-project

      Public archive
      Jupyter Notebook
      •
      MIT License
      •1•4•0•0•Updated Aug 10, 2021Aug 10, 2021

    • reform

      Public
      A simple implementation of replica exchange MD simulations for OpenMM.
      Python
      •
      MIT License
      •2•22•2•0•Updated Jul 19, 2021Jul 19, 2021

    • deeplearning-lecture-21

      Public
      Public course material for the deep learning lecture (summer 2021)
      Jupyter Notebook
      •8•8•0•0•Updated Apr 26, 2021Apr 26, 2021

    • schnetpack

      Public
      SchNetPack - Deep Neural Networks for Atomistic Systems
      Python
      •
      Other
      •217•0•0•0•Updated Mar 24, 2021Mar 24, 2021

    • nmjmc

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Dec 14, 2020Dec 14, 2020

    • torchmd-autodiff

      Public
      An example to demonstrate autograd in torchmd.
      Jupyter Notebook
      •6•0•0•0•Updated Dec 12, 2020Dec 12, 2020

    • membrane_kinetics

      Public
      Software for calculation of anisotropic diffusion tensors and first-principle hydrodynamics of coarse-grained membrane models
      Jupyter Notebook
      •
      Creative Commons Zero v1.0 Universal
      •0•6•0•0•Updated Apr 22, 2020Apr 22, 2020

    • EDMnets

      Public
      parameterizing valid Euclidean distance matrices (EDMs) via neural networks
      Python
      •
      MIT License
      •3•19•2•0•Updated Oct 18, 2019Oct 18, 2019

    • project_boltzmann_generators

      Public
      Jupyter Notebook
      •1•8•1•0•Updated Jul 18, 2019Jul 18, 2019