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    14 repositories

    • equitrain

      Public
      Generic training script for Equiformer
      Python
      •1•3•9•0•Updated Dec 27, 2024Dec 27, 2024

    • SynCoTrain

      Public
      Prediction of synthesizability
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 19, 2024Dec 19, 2024

    • 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.
      bioinformaticsmetabolomicsgnn-modeltandem-ms
      Jupyter Notebook
      •
      MIT License
      •2•24•0•0•Updated Dec 19, 2024Dec 19, 2024

    • SynCoTrainMP

      Public
      Co-Training for Crystal Synthesizability Prediction
      Jupyter Notebook
      •
      MIT License
      •4•0•0•0•Updated Dec 12, 2024Dec 12, 2024

    • BAMeScience.github.io

      Public
      HTML
      •
      MIT License
      •5•0•0•0•Updated Dec 3, 2024Dec 3, 2024

    • 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•0•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
      •1•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
      •1•5•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 at a high performance.
      algorithmproteomicsmetaproteomicsspectral-librarytandem-ms
      C++
      •
      MIT License
      •1•14•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