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README.md

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

    Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural networks, FIORA models bond cleavages, fragment intensities, …

    Jupyter Notebook 56 11

  2. equitrain equitrain Public

    Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials

    Python 43 4

  3. 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.

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  4. TransportNoveltyDistance TransportNoveltyDistance Public

    TNovD evaluates novelty and quality simultaneously by combining contrastive GNN embeddings with Optimal Transport (OT). It captures both "quality" and "novelty" for generative material models.

    Python 12

  5. cftd cftd Public

    Score your materials generator with the Coarse-Fine Novelty Distance (CFTD)

    Python 8 1

  6. PepGM PepGM Public

    Graphical model for taxonomic profiling

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Repositories

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  • reactive_md_project Public

    jax-md implementation of the reactive step@molecular dynamics method

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    BAMeScience/reactive_md_project's past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 11, 2026
  • mace-jax Public Forked from ACEsuit/mace-jax

    Equivariant machine learning interatomic potentials in JAX.

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    BAMeScience/mace-jax's past year of commit activity
    Python 0 30 0 0 Updated Nov 8, 2026
  • equitrain Public

    Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials

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    BAMeScience/equitrain's past year of commit activity
    Python 43 MIT 4 0 0 Updated Oct 30, 2026
  • EquiLoad Public Forked from lutfia95/EquiLoad

    EquiLoad is an optional native HDF5 graph loader for Equitrain and PyTorch Geometric.

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    Rust 0 MIT 1 0 0 Updated Oct 30, 2026
  • SimSpeak Public

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    BAMeScience/SimSpeak's past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 22, 2026
  • workshop_neural_nets Public

    Code for the workshop on creating your first neural network as part of the BAM AI/ML Symposium

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    BAMeScience/workshop_neural_nets's past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Sep 8, 2026
  • TransportNoveltyDistance Public

    TNovD evaluates novelty and quality simultaneously by combining contrastive GNN embeddings with Optimal Transport (OT). It captures both "quality" and "novelty" for generative material models.

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    BAMeScience/TransportNoveltyDistance's past year of commit activity
    Python 12 0 0 0 Updated Aug 10, 2026
  • codex-sandbox Public

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    BAMeScience/codex-sandbox's past year of commit activity
    0 0 0 0 Updated Aug 8, 2026
  • cftd Public

    Score your materials generator with the Coarse-Fine Novelty Distance (CFTD)

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    There was an error while loading. Please reload this page.

    BAMeScience/cftd's past year of commit activity
    Python 8 1 0 0 Updated Aug 1, 2026
  • fiora Public

    Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural networks, FIORA models bond cleavages, fragment intensities, and estimates retention times (RT) and collision cross sections (CCS).

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    There was an error while loading. Please reload this page.

    BAMeScience/fiora's past year of commit activity
    Jupyter Notebook 56 MIT 11 7 1 Updated Apr 28, 2026
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