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@BAMeScience

BAMeScience

BAM eScience: Nothing is everlasting unless it is digital. 👩‍💻

The eScience group at the Federal Institute for Materials Research and Testing (Bundesanstalt für Materialforschung und -prüfung BAM) in Berlin/Germany focusses on the management of research data and develops algorithms, models and software with direct applications in analytical and materials sciences.

Our group develops and provides methods for integrating research data management (RDM) strategies in the whole research process from the creation of a scientific dataset to its preprocessing and integration with further data to its publication in a scientific repository. We aim to develop services and standards that empower researchers to describe, manage and track the provenance of research data from heterogeneous sources in a central RDM system in a standardized and interoperable manner in line with the FAIR principles for scientific data management (Wilkinson et al. 2016).

The data science team of our group focuses on developing novel informatic approaches (e.g. using machine learning and applied statistics) to accelerate the search and discovery of new materials and to better understand material structures and their relationship to material properties. The goal is to develop models that provide both accurate prediction and good interpretability to increase our understanding the link between structure and properties of a material.

Popular repositories Loading

  1. fiora fiora Public

    Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework employs a graph neural network to predict bond cleavages and fra…

    Jupyter Notebook 24 2

  2. Mistle Mistle Public

    Mistle is a fast spectral search engine. It uses a fragment-indexing technique and SIMD intrinsics to match experimental MS2 spectra to large spectral libraries at a high performance.

    C++ 14 1

  3. PepGM PepGM Public

    Graphical model for taxonomic profiling

    Python 5 1

  4. Peptonizer2000 Peptonizer2000 Public

    Python 1

  5. BAMeScience.github.io BAMeScience.github.io Public

    HTML 5

  6. .github .github Public

    BAM eScience projects

Repositories

Showing 10 of 11 repositories
  • fiora Public

    Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework employs a graph neural network to predict bond cleavages and fragment ion intensities via edge prediction. Additionally, Fiora can estimate retention times (RT) and collision cross sections (CCS) of the compounds.

    BAMeScience/fiora’s past year of commit activity
    Jupyter Notebook 24 MIT 2 0 0 Updated Nov 12, 2024
  • SynCoTrainMP Public Forked from sasanamari/SynCoTrain

    Co-Training for Crystal Synthesizability Prediction

    BAMeScience/SynCoTrainMP’s past year of commit activity
    Jupyter Notebook 0 MIT 4 0 0 Updated Nov 12, 2024
  • BAMeScience/BAMeScience.github.io’s past year of commit activity
    HTML 0 MIT 5 0 1 Updated Nov 8, 2024
  • SynCoTrain Public

    Prediction of synthesizability

    BAMeScience/SynCoTrain’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Nov 7, 2024
  • BAMeScience/Peptonizer2000’s past year of commit activity
    Python 1 0 0 0 Updated Sep 11, 2024
  • EISNet Public
    BAMeScience/EISNet’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Aug 21, 2024
  • .github Public

    BAM eScience projects

    BAMeScience/.github’s past year of commit activity
    0 0 0 0 Updated Jun 7, 2024
  • PepGM Public

    Graphical model for taxonomic profiling

    BAMeScience/PepGM’s past year of commit activity
    Python 5 1 0 0 Updated May 14, 2024
  • Mistle Public

    Mistle is a fast spectral search engine. It uses a fragment-indexing technique and SIMD intrinsics to match experimental MS2 spectra to large spectral libraries at a high performance.

    BAMeScience/Mistle’s past year of commit activity
    C++ 14 MIT 1 2 0 Updated Oct 6, 2023
  • BAMeScience/MultiStageSearch’s past year of commit activity
    Python 0 0 0 0 Updated May 9, 2023

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