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This ontology models classes and relationships describing deep learning networks, their component layers and activation functions, as well as potential biases.

The primary goal of this ontology is to standardize the representation of molecular simulation data, processes, and methodologies across disparate simulation platforms, engines (e.g., GROMACS, AMBER, NAMD), and analysis tools, while ensuring these terms are interoperable with existing life sciences ontologies

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.

OEO is a domain reference ontology for energy system modeling.

Babelon is a simple standard for managing ontology translations and language profiles. Profiles are managed as TSV files, see for example https://github.com/obophenotype/hpo-translations/tree/main/babelon. The goal of Babelon as a data model and vocabulary is to capture the minimum data required to capture important metadata such as confidence and precision of translation.

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)

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)

This ontology describes sensors, actuators and observations, and related concepts. It does not describe domain concepts, time, locations, etc. these are intended to be included from other ontologies via OWL imports.

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.

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.

The Livestock Product Trait Ontology (LPT) is a controlled vocabulary for the description of traits (measurable or observable characteristics) pertaining to products produced by or obtained from the body of an agricultural animal or bird maintained for use and profit.

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.

Open-source LLM-powered R&D agent framework automating data-driven AI solution building through automated research, development, and evolution; achieves top open-source performance on MLE-Bench with dual Researcher-Developer agents and supports research copilot, data mining, Kaggle, and quant R&D workflows (13.6K+ stars, MIT License, 2025-2026)

IDPO is used to describe structural aspects of an IDP/IDR, self-functions and functions directly associated with their disordered state. GO is used to describe functional aspects of an IDP/IDR.

Unified Python framework for bulk, single-cell, and spatial RNA-seq multi-omics analysis with deep learning deconvolution (VAE) and graph neural networks, bridging Bindea, Bindea, scanpy and squidpy ecosystems (Nature Communications 2024)

The R package decemedip is a novel computational paradigm developed for inferring the relative abundances of cell types and tissues measure by methylated DNA immunoprecipitation sequencing (MeDIP-Seq). This paradigm allows using reference data from other technologies such as microarray or WGBS.

The scDiagnostics package provides diagnostic plots to assess the quality of cell type assignments from single cell gene expression profiles. The implemented functionality allows to assess the reliability of cell type annotations, investigate gene expression patterns, and explore relationships between different cell types in query and reference datasets allowing users to detect potential misalignments between reference and query datasets. The package also provides visualization capabilities for diagnostics purposes.

High-performance molecular simulation toolkit

Scalable genomic analysis.

Unified Python framework for extracellular electrophysiology, standardizing interfaces to 10+ ML-based spike sorting algorithms including Kilosort for reproducible neural spike sorting workflows (792+ stars, actively maintained)

StaphScope is an automated, locally-executable computational pipeline designed specifically for comprehensive Staphylococcus aureus genomic surveillance. It addresses the critical bottleneck in MRSA research by integrating seven essential genotyping methods into a single, cohesive workflow.

mia implements tools for microbiome analysis based on the SummarizedExperiment, SingleCellExperiment and TreeSummarizedExperiment infrastructure. Data wrangling and analysis in the context of taxonomic data is the main scope. Additional functions for common task are implemented such as community indices calculation and summarization.

This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Ibuprofen small compound (3-letter code IBP, Drugbank code DB01050), a non-steroidal anti-inflammatory drug (NSAID) derived from propionic acid.

Java-based browser. Fast, efficient, scalable visualization tool for genomics data and annotations. Handles a large variety of formats.

Open-source, local-first desktop AI research workbench for scientific computing with Python/R, MCP bioinformatics tools, SSH/WSL/GPU runtimes, and OpenAI/Anthropic models (857+ stars, 2026)

Python package for segmenting geospatial data with the Segment Anything Model (SAM), enabling zero-shot object segmentation in satellite and aerial imagery for remote sensing and Earth observation (MIT, 4k+ stars)

Research coding benchmark curated by scientists with 338 subproblems across 16 subdomains (physics, math, materials, biology, chemistry), evaluating LLMs on realistic scientific programming tasks with gold-standard solutions (NeurIPS 2024)

PyTorch domain library for geospatial deep learning providing standardized datasets, samplers, transforms, and pre-trained models for remote sensing, land cover mapping, and environmental monitoring (Microsoft, 4K+ stars)