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@aidd-msca Advanced machine learning for Innovative Drug Discovery (AIDD)

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    24 repositories

    • ToxBERT

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 3, 2025Feb 3, 2025

    • convergent_routes

      Public
      Python
      •
      MIT License
      •1•2•0•0•Updated Nov 6, 2024Nov 6, 2024

    • aidd-codebase

      Public
      Public version of the AIDD consortium code base
      drug-discoverypytorch-lightningdeep-learning
      MIT License
      •0•10•0•0•Updated Oct 17, 2024Oct 17, 2024

    • GraphQPT

      Public
      Repository to store the code for publication reproducibility
      cheminformaticsxaigraph-neural-networks
      Jupyter Notebook
      •
      MIT License
      •2•4•1•0•Updated Oct 11, 2024Oct 11, 2024

    • eqgat_diff

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Oct 4, 2024Oct 4, 2024

    • PILOT

      Public
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Oct 4, 2024Oct 4, 2024

    • Properties-to-molecules-Inverse-Mapping

      Public
      Mapping properties to molecules in QM7-X
      Jupyter Notebook
      •
      MIT License
      •4•1•0•0•Updated Aug 14, 2024Aug 14, 2024

    • MiDi

      Public
      MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
      Python
      •
      MIT License
      •16•0•0•0•Updated Aug 13, 2024Aug 13, 2024

    • metis

      Public
      Python-based GUI to collect Feedback of Chemist in Molecules
      Python
      •
      MIT License
      •12•0•0•0•Updated Jul 18, 2024Jul 18, 2024

    • CalibrationStudy

      Public
      Python
      •
      MIT License
      •3•0•0•0•Updated Jul 9, 2024Jul 9, 2024

    • reaction-graph-link-prediction

      Public
      Python
      •
      Apache License 2.0
      •3•0•0•0•Updated Jun 18, 2024Jun 18, 2024

    • registry-factory

      Public
      An abstract implementation of the registry design pattern proposed in (Hartog et. al., 2023). Provides a factory for registries that dynamically organize modular functionalities.
      machine-learningdesign-patternregistrationdrug-discoverymodularitycode-reuse
      Python
      •
      MIT License
      •0•9•0•0•Updated Jun 10, 2024Jun 10, 2024

    • modelsmatter

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated May 21, 2024May 21, 2024

    • reagent_emb_vis

      Public
      Reaction data exploration: a map of reagents with regions of similar reagent purpose.
      Python
      •
      MIT License
      •1•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • hyper-dti

      Public
      HyperPCM: Robust task-conditioned modeling of drug-target interactions
      Python
      •
      MIT License
      •5•0•0•0•Updated Apr 8, 2024Apr 8, 2024

    • PISA-T

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Mar 14, 2024Mar 14, 2024

    • led3score

      Public
      Jupyter Notebook
      •2•0•0•0•Updated Mar 3, 2024Mar 3, 2024

    • augmented-xai

      Public
      Repository with code related to publication "Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition"
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Dec 11, 2023Dec 11, 2023

    • cloome

      Public
      Jupyter Notebook
      •
      Other
      •10•0•0•0•Updated Nov 20, 2023Nov 20, 2023

    • YieldnotYield

      Public
      Supporting information for the "When yield prediction does not yield prediction: an overview of the current challenges"
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Nov 15, 2023Nov 15, 2023

    • reagents

      Public
      Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
      Jupyter Notebook
      •
      MIT License
      •5•0•0•0•Updated Aug 7, 2023Aug 7, 2023

    • FSL_CP

      Public
      FSL-CP: A Dataset for Small Molecule Activity Few-Shot Prediction using Cell Microscopy Images
      Jupyter Notebook
      •
      BSD 2-Clause "Simplified" License
      •2•0•0•0•Updated Jul 26, 2023Jul 26, 2023

    • ET-Tox

      Public
      ET-Tox
      Python
      •
      MIT License
      •2•0•0•0•Updated May 17, 2023May 17, 2023

    • FSL_CP_DataPrep

      Public
      Preparing data for few-shot learning with Cell Painting Assay
      Jupyter Notebook
      •
      BSD 2-Clause "Simplified" License
      •2•0•0•0•Updated Feb 15, 2023Feb 15, 2023