Find open-source science resources

In retrieval systems, embedding models determine the quality of your search.

Deep learning package for many-body potential energy representation and molecular dynamics, achieving quantum-mechanical accuracy with classical MD efficiency (DeepModeling, Gordon Bell Prize 2020, 1.9k+ stars)

An issue on the MONDO GitHub issue tracker

Machine learning model predicting cellular perturbation response across diverse contexts with State Transition (ST) and State Embedding (SE) variants, featuring CLI tooling, PyPI distribution, and Virtual Cell Challenge integration (575+ stars)

Chemical reaction network and systems biology interface for scientific machine learning (SciML), enabling high-performance, GPU-parallelized simulation and analysis of complex biochemical systems with O(1) solvers (SciML, 518+ stars, Julia)

Developer toolkit for accelerating training and inference for AI in chemistry and material science, providing optimized GPU-accelerated workflows for molecular and materials machine learning (NVIDIA, 2026)

Use this database to browse the CMECS classification and to get definitions for individual CMECS Units. This database contains the units that were published in the Coastal and Marine Ecological Classification Standard.

Python astronomy tools

Differentiable tokamak core transport simulator for fusion energy research, coupling PDE solvers with JAX auto-differentiation and neural-network surrogates for fast forward modelling, pulse-design, and trajectory optimization (Google DeepMind, Apache 2.0)

15TB collection of 16 large-scale numerical simulation datasets spanning fluid dynamics, MHD, astrophysics, biological systems, and acoustic scattering, with unified PyTorch dataloaders and benchmarks for training foundation models on physical sciences (Polymathic AI, NeurIPS 2024)

MoLFormer is a class of models pretrained on SMILES string representations of up to 1.1B molecules from ZINC and PubChem. This repository is for the model pretrained on 10% of both datasets.

First open-source agentic AI physicist turning research questions into structured workflows with rigorous verification and multi-step analytical work for long-horizon physics projects; integrates with Claude Code, Codex, Gemini CLI, and OpenCode (804+ stars, Apache 2.0, 2026)

nnU-Net is a self-configuring method for deep learning-based biomedical image segmentation, developed by the Applied Computer Vision Lab (ACVL) of Helmholtz Imaging and the Division of Medical Image Computing at the German Cancer Research Center (DKFZ). It is designed to automatically adapt to a given dataset, analyzing the provided training cases to configure a matching U-Net-based segmentation pipeline without requiring expertise from the user. The tool provides pretrained models for Pancreas and Pancreas tumor segmentation, Colon cancer primaries segmentation, Abdominal organ segmentation, Liver and liver tumor segmentation, Kidney and kidney tumor segmentation, Brain Tumor segmentation and Hippocampus (MR data) segmentation

The commands below use the glyph package. Install it from the code repository:

This package contains core functions to process and analyze drug response data. The package provides tools for normalizing, averaging, and calculation of gDR metrics data. All core functions are wrapped into the pipeline function allowing analyzing the data in a straightforward way.

Tools for adding mutations to existing `.bam` files, used for testing mutation callers.

The commands below use the glyph package. Install it from the code repository:

Comprehensive R package for differential composition and variability analysis in single-cell RNA sequencing, CyTOF, and microbiome data. Provides robust Bayesian modeling with outlier detection, random effects, and advanced statistical methods for cell type proportion analysis. Features include probabilistic outlier identification, mixed-effect modeling, differential variability testing, and comprehensive visualization tools. Perfect for cancer research, immunology, developmental biology, and single-cell genomics applications.

A software package for estimating gene and isoform expression levels from RNA-Seq data.

This package provides a collection of functions designed for analyzing deconvolution of the bulk sample(s) using an atlas of reference omic signature profiles and a user-selected model. Users are given the option to create or extend a reference atlas and,also simulate the desired size of the bulk signature profile of the reference cell types.The package includes the cell-type-specific methylation atlas and, Illumina Epic B5 probe ids that can be used in deconvolution. Additionally,we included BSmeth2Probe, to make mapping WGBS data to their probe IDs easier.

Democratizing AI scientists by transforming any LLM into research systems with 600+ scientific tools (Harvard MIMS)

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

Create and plot diffusion maps.

Curated collection of 23,000+ agent skills for empirical research across 8 social science disciplines, enabling reproducible social science research with AI agents (Stanford REAP & CoPaper.AI, 3K+ stars, 2026)

A developed and benchmarked reproducible machine learning framework for microbiome-based colorectal cancer (CRC) screening. By systematically evaluating normalization strategies, taxonomic resolutions, and class imbalance handling. This R package allows users to apply the full pipeline or selectively run specific components depending on their analytical needs. It establishes a scalable foundation for developing interpretable microbiome-based screening tools to support early CRC detection. This approach could be easily implemented in a national screening programme, to improve early detection rates for this disease.

The geomeTriD (Three-Dimensional Geometry) Package provides interactive 3D visualization of chromatin structures using the WebGL-based 'three.js' (https://threejs.org/) or the rgl rendering library. It is designed to identify and explore spatial chromatin patterns within genomic regions. The package generates dynamic 3D plots and HTML widgets that integrate seamlessly with Shiny applications, enabling researchers to visualize chromatin organization, detect spatial features, and compare structural dynamics across different conditions and data types.

Scientific taste learning framework showing AI can judge and propose research ideas with long-term impact; trains Scientific Judge as a generative reward model and Scientific Thinker as an ideation policy using Reinforcement Learning from Community Feedback (RLCF) on large-scale citation signals, with SciJudgeBench and released HuggingFace model weights (425+ stars, Apache 2.0, 2026)

scUNVEIL is a pretrained foundation model for human single-cell RNA sequencing (scRNA-seq).

A toolbox for machine learning in seismology, providing unified interfaces for deep learning seismic phase picking, earthquake detection, and waveform analysis across multiple benchmark datasets and pretrained models (397+ stars, actively maintained)

A python extension, written in C, for quick access to bigBed files and access to and creation of bigWig files.

Deep probabilistic framework for single-cell and spatial omics analysis, integrating scVI, scANVI, totalVI and other VAE-based models for batch correction, cell annotation, multi-omics integration, and RNA velocity (scverse/NumFOCUS, Nature Methods 2018/2024)

Multi-PDF conversation, retrieval, and citation in Zotero with commercial/local models (Ollama), MCP support

This package provides a convenient way to access the LINCS Signatures available in the iLINCS database. These signatures include Consensus Gene Knockdown Signatures, Gene Overexpression signatures and Chemical Perturbagen Signatures. It also provides a way to enter your own transcriptomic signatures and identify concordant and discordant signatures in the LINCS database.

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

Workflow optimized for the analysis of rare diseases, designed to detect SNVs, INDELs , CNVs and SVs in targeted sequencing data (CES/WES) and whole genome sequencing (WGS), built on Nextflow and following nf-core standards. It has an advanced variant annotation optimized for rare diseases diagnosis and discovery.

SDK & library for AI-driven scientific computing applications

200+ AI for Science papers with Chinese interpretations

Graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations, enabling large-scale atomistic modeling with machine learning potentials (MDIL-SNU, MIT License)

Auto-generates clean, customizable academic CVs from open research data (OpenAlex, ORCID, Crossref, DataCite, Open Editors Plus). A single canonical CV object drives every output format (HTML, PDF, DOCX, LaTeX, Markdown); citations render through CSL; and the account holder is matched by persistent identifier (ORCID / OpenAlex ID) rather than name string. Free for individuals, open-source, and FAIR by design.

Another cross-platform, efficient, practical and pretty CSV/TSV toolkit.

An interactive structure/property explorer for materials and molecules.

Visualization intermediate language that lets AI agents create expressive, polished charts from simple, human-editable specs, compiling the same input to 30+ chart types across Vega-Lite, ECharts, and Chart.js with an MCP server for agent integration (1.9K+ stars, MIT License, 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)

Freely available tools for biological computing in Python, with included cookbook, packaging and thorough documentation. Part of the [Open Bioinformatics Foundation](http://open-bio.org/). Contains the very useful [Entrez](https://biopython.org/DIST/docs/api/Bio.Entrez-module.html) package for API access to the NCBI databases.

Provides standard formatting styles for Bioconductor PDF and HTML documents. Package vignettes illustrate use and functionality.

The Universal Protein Resource (UniProt) is a comprehensive resource for protein sequence and annotation data. This package provides a collection of functions for retrieving, processing, and re-packaging UniProt web services. The package makes use of UniProt's modernized REST API and allows mapping of identifiers accross different databases.

Robust, lightweight infrastructure for multi-agent autonomous self-evolution, built for autoresearch; agents run in isolated git worktrees, share knowledge through a common state directory, and are scored by a grader daemon; natively integrated with Claude Code, Codex, Cursor Agent, OpenCode, and Kiro (672+ stars, Apache 2.0)

Comprehensive collection of 125+ ready-to-use scientific skill modules for Claude AI across bioinformatics, cheminformatics, clinical research, ML, and materials science

LLM-driven formal proof search system that pairs large language models with Lean verification to solve open mathematics problems; autonomously resolved 9 of 353 Erdős problems and 44 of 492 OEIS conjectures, with proofs and natural-language prose released for combinatorics, optimization, graph theory, algebraic geometry, and quantum optics collaborations (282+ stars, Apache 2.0)

This is a QLoRA adapter for query-focused structured extraction from one PubMed title and abstract. It was trained as part of BioEvidence Copilot and targets the repository's versioned ModelEvidenceExtraction JSON Schema.