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    21 repositories

    • equitrain

      Public
      Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials
      Python
      •
      MIT License
      •3•25•3•0•Updated Apr 17, 2026Apr 17, 2026

    • mace-model

      Public
      Python
      •1•0•0•0•Updated Apr 13, 2026Apr 13, 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 b…
      bioinformaticsmetabolomicsgnn-model
      bioinformaticsmetabolomicsgnn-modeltandem-ms
      Jupyter Notebook
      •
      MIT License
      •10•49•7•1•Updated Feb 23, 2026Feb 23, 2026

    • mace-jax

      Public
      Equivariant machine learning interatomic potentials in JAX.
      Python
      •23•0•0•0•Updated Feb 10, 2026Feb 10, 2026

    • BAMeScience.github.io

      Public
      HTML
      •
      MIT License
      •6•0•0•0•Updated Feb 8, 2026Feb 8, 2026

    • mace-jax-parity

      Public
      Python
      •0•3•0•0•Updated Jan 28, 2026Jan 28, 2026

    • reactive_md_project

      Public
      jax-md implementation of the reactive step@molecular dynamics method
      Python
      •
      MIT License
      •0•1•0•0•Updated Dec 18, 2025Dec 18, 2025

    • TransportNoveltyDistance

      Public
      TNovD evaluates novelty and quality simultaneously by combining contrastive GNN embeddings with Optimal Transport (OT). It captures both "quality" and "novelty"…
      generative-modelevaluation-metricsmaterial-science
      generative-modelevaluation-metricsmaterial-science
      Python
      •0•11•0•0•Updated Dec 15, 2025Dec 15, 2025

    • escience-logos

      Public
      Logos of the eScience Group
      0•0•0•0•Updated Jul 24, 2025Jul 24, 2025

    • fioRa-package

      Public
      R
      •
      Other
      •1•0•0•0•Updated Apr 29, 2025Apr 29, 2025

    • SynCoTrainMP

      Public
      Co-Training for Crystal Synthesizability Prediction
      Python
      •
      MIT License
      •6•3•0•0•Updated Mar 24, 2025Mar 24, 2025

    • SynCoTrain

      Public
      Prediction of synthesizability
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 14, 2025Mar 14, 2025

    • HMFA-Spectra

      Public
      Indirect Hard Modeling (IHM) for Spectral Component Identification
      Python
      •1•1•0•0•Updated Nov 15, 2024Nov 15, 2024

    • SimpleRAG

      Public
      Retrieval Augmented Generation (LLMs for large documents)
      Python
      •0•2•0•0•Updated Nov 15, 2024Nov 15, 2024

    • Peptonizer2000

      Public
      Python
      •
      Other
      •0•1•0•0•Updated Sep 11, 2024Sep 11, 2024

    • EISNet

      Public
      Python
      •
      MIT License
      •2•0•0•0•Updated Aug 21, 2024Aug 21, 2024

    • .github

      Public
      BAM eScience projects
      0•0•0•0•Updated Jun 7, 2024Jun 7, 2024

    • PepGM

      Public
      Graphical model for taxonomic profiling
      Python
      •
      Other
      •2•6•0•0•Updated May 14, 2024May 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…
      algorithmproteomicsmetaproteomics
      algorithmproteomicsmetaproteomicsspectral-librarytandem-ms
      C++
      •
      MIT License
      •3•16•2•0•Updated Oct 6, 2023Oct 6, 2023

    • MultiStageSearch

      Public
      Python
      •0•0•0•0•Updated May 9, 2023May 9, 2023

    • SAXS-forward-and-inverse

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