Find open-source science resources

Imports transcript-level abundance, estimated counts and transcript lengths, and summarizes into matrices for use with downstream gene-level analysis packages. Average transcript length, weighted by sample-specific transcript abundance estimates, is provided as a matrix which can be used as an offset for different expression of gene-level counts.

This tutorial involves the use of a multilayer AutoEncoder (AE) for feature extraction and pattern recognition by analyzing Molecular Dynamic Simulations, step by step, using the BioExcel Building Blocks library (biobb)

Multi-LLM consensus framework for automated cell type annotation in single-cell transcriptomics, integrating predictions from 10+ large language models with iterative discussion and uncertainty quantification to reduce single-model biases, achieving up to 95% accuracy without reference datasets; available as CRAN R package and PyPI Python package with Scanpy/Seurat integration (2025)

The scRNAseqApp is a Shiny app package designed for interactive visualization of single-cell data. It is an enhanced version derived from the ShinyCell, repackaged to accommodate multiple datasets. The app enables users to visualize data containing various types of information simultaneously, facilitating comprehensive analysis. Additionally, it includes a user management system to regulate database accessibility for different users.

Python Library for Automating Molecular Simulation: input preparation, job execution, file management, output processing and building data workflows.

FlowVision is offline flow cytometry analysis software for Windows and macOS. It supports FCS 2.0, 3.0, 3.1 and 3.2 file formats, polygon/rectangle/ellipse/quadrant gating with auto-fit (snap to cluster), spillover compensation, biexponential and hyperlog scales, MFI statistics (median, geometric mean, CV%), multi-file batch analysis with per-file gate overrides, and hierarchical gating. Spectral unmixing supports linear, NNLS, and Poisson-weighted least squares algorithms, with autofluorescence extraction and spillover spreading matrix. UMAP dimensionality reduction with reproducible seed and landmark mode for high-parameter panels. Imports FlowJo .wsp (compensation matrix) and exports gates to FlowJo .wsp and Gating-ML 2.0 (ISAC open standard) for interoperability with FlowJo, R/flowWorkspace/CytoML, and FCS Express.

Machine learning toolkit for many-body quantum systems, implementing neural quantum states, variational Monte Carlo, and tensor network algorithms to solve ground-state and dynamical problems in condensed matter physics and quantum chemistry (EPFL & collaborators, Nature Physics 2019/2022+, 670+ stars)

MetaboDynamics is an R-package that provides a framework of probabilistic models to analyze longitudinal metabolomics data. It enables robust estimation of mean concentrations despite varying spread between timepoints and reports differences between timepoints as well as metabolite specific dynamics profiles that can be used for identifying "dynamics clusters" of metabolites of similar dynamics. Provides probabilistic over-representation analysis of KEGG functional modules and pathways as well as comparison between clusters of different experimental conditions.

A Molecular Interaction-Guided Graph Learning Framework for Multi-Omics Cancer Classification

An automated pipeline for the detection, integration and reporting of predefined features across a large number of mass spectrometry data files. It enables the real time annotation of multiple compounds in a single file, or the parallel annotation of multiple compounds in multiple files. A graphical user interface as well as command line functions will assist in assessing the quality of annotation and update fitting parameters until a satisfactory result is obtained.

Drop-in replacement for BiocNeighbors::findKNN using the jvecfor Java library, which builds on the jvector library to leverage the Java Vector API for portable SIMD acceleration across AVX2, AVX-512, and ARM NEON hardware. jvecfor/jvector implements HNSW-DiskANN approximate search and VP-tree exact search. The package achieves approximately 2x speedup over Annoy-based search at n >= 50K cells while returning output structurally identical to BiocNeighbors, making it suitable for seamless integration into existing Bioconductor single-cell workflows. Convenience wrappers delegate shared nearest-neighbor (SNN) and k-nearest-neighbor (KNN) graph construction to the bluster package.

Provide functions for performing abundance and compositional based binning on metagenomic samples, directly from FASTA or FASTQ files. Functions are implemented in Java and called via rJava. Parallel implementation that operates directly on input FASTA/FASTQ files for fast execution. Inputs may be file paths or Biostrings/ShortRead sequence objects; results are returned as a MetabinResult S4 object wrapping cluster assignments, algorithm parameters, and input metadata.

Shared multimodal AI agent layer for geospatial Python packages (leafmap, geoai, geemap, STAC, NASA Earthdata) and QGIS, exposing geospatial tools to LLMs with structured metadata, confirmation hooks, and support for OpenAI, Anthropic, Google Gemini, Ollama, and more; includes the OpenGeoAgent QGIS plugin (456+ stars, MIT License)

Visualisation of peptide isotopic peaks and SIP peptide spectra match (PSM). Filtration of high quality PSM. Accurate isotopic abundance calculation of peptide and metabolites. Visualisation of SIP proteomics results.

Unified pre-trained model for general physics simulation via lifted geometric pre-training, augmenting static geometry with synthetic dynamics to enable dynamics-aware self-supervision without physics labels; improves industrial-fidelity benchmarks spanning fluid mechanics and solid mechanics while reducing labeled data requirements by 20–60% (Physics-Scaling, 224+ stars)

DNA methylation is generally considered to be associated with transcriptional silencing. However, comprehensive, genome-wide investigation of this relationship requires the evaluation of potentially millions of correlation values between the methylation of individual genomic loci and expression of associated transcripts in a relatively large numbers of samples. Methodical makes this process quick and easy while keeping a low memory footprint. It also provides a novel method for identifying regions where a number of methylation sites are consistently strongly associated with transcriptional expression. In addition, Methodical enables housing DNA methylation data from diverse sources (e.g. WGBS, RRBS and methylation arrays) with a common framework, lifting over DNA methylation data between different genome builds and creating base-resolution plots of the association between DNA methylation and transcriptional activity at transcriptional start sites.

Foundation model for tabular data that predicts on unseen real-world tables in a single forward pass, achieving accurate small-data classification and regression without task-specific training; widely applicable to scientific datasets with limited samples (7.4K+ stars, 2022-2026)

General-purpose deep learning backbone for molecular modeling

PLAID (Pathway Level Average Intensity Detection) is an ultra-fast method to compute single-sample enrichment scores for gene expression or proteomics data. For each sample, plaid computes the gene set score as the average intensity of the genes/proteins in the gene set. The output is a gene set score matrix suitable for further analyses.

Cheminformatics toolkit

PyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)

Analysis of molecular dynamics trajectories.

Agent-agnostic research infrastructure providing AI agents with a structured scientific workspace for deep PDF parsing, hybrid semantic/keyword literature search, citation-graph analysis, topic discovery, and academic writing workflows; natively integrates with Claude Code, Codex, Cursor, Cline, and AgentSkills.io (530+ stars, MIT License, 2026)

Low-cost, modular self-driving laboratory platform democratizing autonomous chemical experimentation with open control software, device CAD/PCB files, and example optimization campaigns (Noël Research Group, University of Amsterdam, Apache 2.0, 2026)

Design of linear and cyclic peptide binders from protein sequence information.

This tutorial aims to illustrate the process of protein-protein docking, step by step, using HADDOCK3 and the BioExcel Building Blocks (biobb)

Robust deep learning-based segmentation of >100 anatomical structures in CT and MR images, built on nnU-Net and widely adopted in clinical radiology and surgical planning workflows (2.6K+ stars)

Concatenation software for the fast assembly of multi-gene datasets with character set and codon information.

High-Throughput Molecular Dynamics: Programming Environment for Molecular Discovery.

Parsers and algorithms for computational chemistry logfiles.

Machine learning in Julia

Aggregate results from bioinformatics analyses across many samples into a single report.

lcmsPlot is an R package designed for visualising Liquid Chromatography-Mass Spectrometry (LC-MS) data with publication-ready high-quality plots. The package enables users to generate and customise chromatograms, mass traces, spectra, and more with fine-tuned aesthetics and annotation options.

Open-ended AI scientist for computational fluid dynamics that spans literature-grounded ideation, OpenFOAM execution via Foam-Agent, vision-language physics verification of rendered flow fields, source-code modification for new physical models, and figure-grounded LaTeX manuscript writing within a single inspectable workflow (43+ stars, Python)

3D vision-language model for computed tomography that leverages both structured electronic health records (EHR) and unstructured radiology reports for pretraining, enabling multimodal medical understanding and radiology report generation (447+ stars, MIT License, 2026)

Non-invasive decoding of typed sentences from MEG and EEG brain recordings using a convolutional encoder, transformer, and character-level language model; official code for the Nature Neuroscience paper and Meta blog post on brain-AI communication (Meta FAIR, 894+ stars, CC BY-NC 4.0, 2026)

SAMtools and BCFtools are widely used programs for processing and analysing high-throughput sequencing data. They include tools for file format conversion and manipulation, sorting, querying, statistics, variant calling, and effect analysis amongst other methods.

Create MSP files containing the isotopic patterns for given molecules with given adducts. The tool is based on enviPat and the RforMassSpectrometry toolbox.

The main purpose of HTSlib is to provide access to genomic information files, both alignment data (SAM, BAM, and CRAM formats) and variant data (VCF and BCF formats). The library also provides interfaces to access and index genome reference data in FASTA format and tab-delimited files with genomic coordinates. It is utilized and incorporated into both SAMtools and BCFtools.

In gene therapy, stem cells are modified using viral vectors to deliver the therapeutic transgene and replace functional properties since the genetic modification is stable and inherited in all cell progeny. The retrieval and mapping of the sequences flanking the virus-host DNA junctions allows the identification of insertion sites (IS), essential for monitoring the evolution of genetically modified cells in vivo. A comprehensive toolkit for the analysis of IS is required to foster clonal trackign studies and supporting the assessment of safety and long term efficacy in vivo. This package is aimed at (1) supporting automation of IS workflow, (2) performing base and advance analysis for IS tracking (clonal abundance, clonal expansions and statistics for insertional mutagenesis, etc.), (3) providing basic biology insights of transduced stem cells in vivo.

A cross-platform and ultrafast toolkit for FASTA/Q file manipulation in Golang.

compareMS2 is a tool for comparing sets of (tandem) mass spectra for clustering samples, molecular phylogenetics, identification of biological species or tissues, and quality control. compareMS2 currently consumes Mascot Generic Format, or MGF, and produces output in a variety of common image and distance matrix formats.

Open-source, local-first, model-agnostic AI research workbench for reproducible scientific discovery; runs Python/R notebooks, searches the web, calls scientific data connectors, and produces inspectable reports, tables, and figures in a self-hosted desktop workspace (1.5K+ stars, Apache 2.0, 2026)

Scalable toolkit for analyzing single-cell gene expression data, including preprocessing, visualization, clustering, and trajectory inference.

Provides hurdle negative binomial models for differential expression analysis with long-read RNA-Seq data.

Unified interface for local, global, gradient-based and derivative-free optimization (800+ stars)

Open-source bioimage analysis platform for digital pathology and research, featuring AI-powered cell detection, tissue classification, and whole-slide image analysis with extensible scripting and plugin architecture (1.3K+ stars, actively maintained)

This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).

First agentic LLM for autonomous data science with end-to-end pipeline from data to analyst-grade reports

A toolkit for visualizations in materials informatics.