Find open-source science resources

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

A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.

Interaction Fingerprints for protein-ligand complexes and more.

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)

Numerical differential equation solving in JAX

Co-create PowerPoint presentations with Generative AI from documents or topics

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)

The DCAT-AP conversion to a LinkML Schema is the intended point of truth for the DCAT-AP+ schema, but could be used alternatively as a LinkML representation of DCAT-AP for other Projects. It is a port of DCAT-AP to the LinkML world that is as faithful to the original as possible. This Persistent Identifier does not only provide the SHACL Shape, but could also be used as described [here](https://github.com/perma-id/w3id.org/tree/cecbc2e5f40d928f05ed5306d24fc60db0e7bb21/nfdi-de/dcat-ap-plus). DCAT-AP+ is a [LinkML](https://linkml.io/)-based extension of the [DCAT Application Profile 3.0](https://semiceu.github.io/DCAT-AP/releases/3.0.0/) that adds a provenance layer for describing how a dataset was generated and what it is about, using the [Starting Point Terms of PROV-O](https://www.w3.org/TR/prov-o/#description-starting-point-terms), the [QUDT ontology](https://www.qudt.org/), and [Dublin Core Terms](http://purl.org/dc/terms/).

Parallel computing with task scheduling.

Scalable genomic analysis.

Graph neural network library for PyTorch enabling molecular modeling, materials discovery, protein interaction networks, and scientific knowledge graph learning (23.7k+ stars)

Python library for blazing-fast genomic interval operations and genomic file formats I/O on Polars DataFrames

Fudan University's cascade machine learning forecasting system for 15-day global weather prediction, employing a 3D Earth-specific transformer with hard-constraint techniques to achieve state-of-the-art accuracy against traditional NWP and AI baselines

Diffusion-based document OCR framework replacing autoregressive decoding with block-level parallel diffusion decoding, enabling high-accuracy text recognition in scientific PDFs (613+ stars, MIT License)

Meta's comprehensive ML ecosystem for materials/chemistry with 118M+ DFT calculations, EquiformerV2 models achieving top Matbench Discovery performance

Design, conduct and analyze results of AI-powered surveys and experiments. Simulate social science and market research with large numbers of AI agents and LLMs (460+ stars, 2024)

Some IDs may represent experiment sets, e.g. https://www.mavedb.org/#/experiment-sets/urn:mavedb:00000011 Others represent genomic regions (specifically deep mutational scans thereof) e.g. https://www.mavedb.org/#/experiment-sets/urn:mavedb:00000011-a

A library for processing, analyzing and modeling spectroscopic data.

PyTorch-native atomistic simulation engine for the machine-learned interatomic potential (MLIP) era, enabling batched molecular dynamics and structural relaxation with automatic GPU memory management; supports MACE, Fairchem, SevenNet, ORB, MatterSim and other popular MLIPs with up to 100x speedup over ASE (Radical AI, AI for Science 2026, 468+ stars, MIT License)

DANTE (Da Amazing NucleoTide Exposer) is an algorithm for genotyping STR (short tandem repeat) alleles from NGS reads. It accounts for natural deviations from the expected sequence including repeat count variation, sequencing errors, ambiguous bases, and complex multi-motif loci. Provides evidence for expanded alleles too long to be captured by a single NGS read, as well as allelic point mutations, small insertions and deletions relevant for diagnostic evaluation. Includes both command-line and graphical user interface.

Deep learning atomistic model across elements, temperatures, and pressures

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)

Module for single-cell data extraction given a segmentation mask and multi-channel image.

Ontology representation of the [International Committee on Taxonomy of Viruses (ICTV)](https://ictv.global/) for the [EVORA project](https://evora-project.eu/)

Controllable foundation model for general and specialized biomolecular structure prediction across proteins, nucleic acids, and complexes, featuring a public web server for interactive prediction workflows (IntelliGen AI, 223+ stars, Apache 2.0, 2025)

Open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives, enabling quantum algorithm development for quantum chemistry, materials science, and optimization research (IBM, 7.4K+ stars, Apache 2.0)

A classification of subjects in Hochschule (universities of applied sciences)

Automated pipeline for proteome-scale protein-protein interaction screening with AlphaFold-Multimer and AlphaFold 3, supporting flexible inputs (UniProt IDs, FASTA, residue regions, multimers, AF3 JSON features) and integrated downstream analysis for hit prioritization (Kosinski Lab, EMBL, Nature Protocols 2024, 317+ stars, GPL-3.0)

Cross-platform system optimizations for accelerating AlphaFold3 training with 1.73x speedup and 1.23x memory reduction

A toolkit for visualizations in materials informatics.

A package to 'build' collections of materials properties from the output of computational materials calculations.

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)

Ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files.

Genomic foundation model for metagenomic and genome annotation, featuring an 8k base-pair context and 500M parameters trained on 386B base pairs of eukaryotic DNA; provides expert models and a unified CLI for prokaryotic/eukaryotic coding-sequence annotation with strong performance on Genomic Benchmarks, Nucleotide Transformer tasks, and custom Gener tasks (GenerTeam, 314+ stars, MIT License)

Performs laboratory unit conversions across molarity, OD600 cell density, C₁V₁ dilution, and related dimensional pairs from mass, volume, molecular weight, and organism-specific OD factors. A browser calculator combines four modes in one tabbed workspace with compound MW lookup, species-aware OD uncertainty ranges, cross-tab chaining, and shareable links; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted use. Calculator arithmetic for the API client is hosted remotely; the client transmits conversion inputs and returns structured results and shareable run identifiers.

Translates spectrophotometer and NanoDrop readings into mass and molar concentrations for dsDNA, ssDNA, ssRNA, and protein from a single anchor input, with optional sequence-specific nearest-neighbor extinction coefficients. A browser calculator supports bidirectional unit conversion, batch processing of up to ninety-six NanoDrop export rows, and A260/A280 purity interpretation with plain-language warnings; a REST API exposes converter, batch, and purity modes for scripted use. Calculator arithmetic is hosted remotely; API clients transmit parameters and return structured result fields and shareable run identifiers.

Calculates sequence-derived molecular properties and related laboratory planning outputs from FASTA and assay setup inputs. The tool supports sequence analysis for DNA, RNA, and protein entries, plus dilution and ligation calculation modes through one API-backed workflow. Programmatic use is available through a Python library and command-line interface that submit run payloads and return structured result objects.

Translates between centrifuge RPM and relative centrifugal force using rotor geometry, reporting g-force or speed at rmin, ravg, and rmax. Convert mode handles rpm_to_rcf and rcf_to_rpm with rotor presets or manual radii in mm; transfer mode maps a source RPM on one rotor to an equivalent target RPM at matched rmax RCF; batch mode processes multiple spin steps from CSV or row arrays. A browser calculator and a Python library with command-line interface submit the same parameters to the Pepkio Tools API and return structured results with optional methods text and safety warnings.

Constructs Punnett squares and offspring genotype and phenotype ratios for complete, incomplete, codominant, ABO multiple-allele, and sex-linked Mendelian crosses from parent genotypes, with step-by-step walkthroughs and reduced ratio output. A browser calculator provides live grids, textbook presets, PNG and SVG export, and shareable links; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted use. Calculator arithmetic for the API client is hosted remotely; the client transmits cross inputs and returns structured grids, ratios, walkthroughs, and shareable run identifiers.

Evaluates Hardy-Weinberg equilibrium for diploid loci with two to six alleles using chi-square and Guo-Thompson exact tests, inbreeding coefficient F, and plain-language verdicts from observed genotype counts, allele frequencies, or biallelic disease incidence. A browser calculator provides De Finetti plots, export, and Wright-Fisher simulation under selection, drift, mutation, and migration; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted use. Calculator arithmetic for the API client is hosted remotely; the client transmits genotype or simulation inputs and returns structured results and shareable run identifiers.

Performs batch four-parameter and five-parameter logistic regression on multi-compound concentration–response screens to estimate IC50, EC50, pIC50, Hill slope, and related potency metrics with per-compound QC grades. A browser calculator supports CSV upload, curve review, and figure export; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted and pipeline use. Calculator arithmetic is hosted remotely; the client transmits concentration–response data and returns structured fit results and shareable run identifiers.

Processes 96-well plate absorbance data through blank subtraction, regression fitting, and dilution correction to report sample concentrations with QC flags for BCA, Bradford, and ELISA workflows. A browser calculator supports interactive grid entry with CSV and PDF export; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted and pipeline use. Calculator arithmetic is hosted remotely; the client transmits plate layout and absorbance values and returns model comparison, per-sample concentrations, and shareable run identifiers.

MCP server enabling spatial transcriptomics analysis via natural language, integrating 60+ methods including SpaGCN, Cell2location, LIANA+, CellRank for Visium, Xenium, MERFISH platforms

Agricultural machine learning platform

Human-centered research OS with terminal-first harness and local browser Studio, turning research work into reproducible artifact-backed runs through a 9-stage workflow with human approval gates, resume/rollback controls, and venue-aware manuscript packaging (1K+ stars, 2026)

Evolvable and privacy-preserving multi-agent framework automating, scaling, and accelerating data sciences with a particular focus on end-to-end single-cell biology analyses; features agentic code evolution, multi-agent team orchestration, distributed architecture, and a community marketplace with 1,000+ curated agents and skills (428+ stars)

Generalist deep learning algorithm for cell and nucleus segmentation across diverse image types, with human-in-the-loop training (2.0) and one-click image restoration (3.0), 70K+ training objects (Nature Methods 2021/2022/2025)

Modular framework for AI-driven scientific and algorithmic discovery, providing a unified interface for implementing, running, and fairly comparing discovery algorithms across 200+ optimization tasks; introduces AdaEvolve and EvoX adaptive/evolutionary algorithms and natively supports OpenEvolve, GEPA, and Harbor-format benchmarks (skydiscover-ai, 568+ stars, Apache 2.0, 2026)

Fully open-source (Apache 2.0) biomolecular structure prediction reproducing AlphaFold3, free for academic and commercial use (Columbia AlQuraishi Lab & OpenFold Consortium, 2025)