Find open-source science resources

Universal machine learning interatomic potential for atomistic simulation of materials, molecules, and biomolecules across the periodic table, with open-source pretrained models and inference tools (Orbital Materials, 2024-2025)

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)

A tool and library for creating quantum chemistry input files.

Microsoft's AI-powered geospatial Earth science application for natural-language exploration, visualization, and analysis of 130+ satellite collections, with STAC integration, multi-agent backend, MCP server, and deployable React/FastAPI stack (MIT, 2025)

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)

Physics-Informed Neural networks for Advanced modeling in PyTorch

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)

Diffusion-based generative model for inorganic materials design, steering generation by chemistry, symmetry, bulk modulus, band gap, or magnetic properties, 2× more likely to produce stable novel structures than prior methods, experimentally validated with synthesized TaCr₂O₆ (Microsoft, Nature 2025)

Sparse identification of nonlinear dynamics

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)

Python astronomy tools

Differentiable PDE solving framework for machine learning with built-in fluid simulation, supporting PyTorch/JAX/TensorFlow backends and enabling neural network training within physical simulations (TUM, MIT License)

A swiss army knife for manipulating and editing PDB files.

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

Calculate mass, elemental composition, and mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.

Phylo-Movies is an open-source React and Flask web application, also available as a desktop app, for inspecting ordered phylogenetic tree series. It computes and visualizes subtree-prune-and-regraft transition frames between consecutive trees, helping users see which taxa or subtrees move across sliding-window analyses, bootstrap replicates, and curated tree-series comparisons. The viewer includes timeline playback, tree comparison, MSA context, coloring, analytics, image export, and recording tools.

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

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

Open-source biomedical AI platform integrating multimodal foundation models (BioMedGPT, PharmolixFM, LangCell) with agentic workflows and 45+ Claude Code skills for drug discovery, protein engineering, and single-cell omics analysis (PharMolix & Tsinghua AIR, 1K+ stars, 2023-2026)

High-performance symbolic regression for discovering interpretable scientific equations from data, multi-population evolutionary search with Python/Julia backend, widely used in physics and astronomy (Cambridge, NeurIPS 2023)

Google DeepMind's official collection of agentic science skills accelerating scientific workflows with better grounding and higher token efficiency, integrating insights from AlphaGenome, AFDB, UniProt and 30+ other databases and tools (2026)

A Simulation Tool for Fractured and Deformable Porous Media.

Multi-agent system with Parser-Planner-Painter architecture converting `paper.pdf` to editable `poster.pptx`, outperforms GPT-4o with 87% fewer tokens

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.

MITE (Minimum Information about a Tailoring Enzyme) is a data repository and associated data standard designed to capture the reaction- and substrate-specificities of tailoring enzymes. Community-driven and fully expert-reviewed, it represents enzymatic reactions using reaction SMARTS and links to established resources such as UniProt, NCBI GenPept, Rhea, and MIBiG. MITE serves as a knowledgebase for enzyme and pathway annotation, in silico biosynthesis, and machine learning applications.

NVIDIA and King's College London's open-source AI toolkit for healthcare imaging, providing foundational frameworks for medical image annotation (MONAI Label), training (MONAI Core), and deployment (MONAI Deploy) across radiology, pathology, and endoscopy (8K+ stars, Apache 2.0)

High-performance ML research

Derives cells per well and suspension pipette volumes for standard 6-, 12-, 24-, 48-, 96-, and 384-well plates from a hemocytometer stock count, trypan blue viability, and target seeding confluency, with QC flags for low viability and impractical transfers. A browser calculator supports interactive planning with cell-line presets; 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 parameters and returns structured plate tables and shareable run identifiers.

Estimates PCR primer melting temperatures and polymerase-specific annealing temperatures from sequence and buffer inputs, with per-pair QC for hairpins, dimers, and Tm balance. A browser calculator supports interactive single-pair and batch entry (up to 200 pairs) with method comparison and export; a Python library and command-line tool submit the same parameters to the Pepkio Tools API for scripted and pipeline use. Calculator arithmetic for the API client is hosted remotely; sequences are transmitted for programmatic runs while the web interface performs calculations in the browser.

Computes weighed laboratory buffer recipes from target pH, concentration, and volume, accounting for separate preparation and working temperatures when pKa shifts with temperature. Supports calculator mode from dry reagents and stock dilution mode, returning acid and base masses, ionic strength estimates, optional NaCl adjustment, gravimetric and titration routes, and stepwise protocols. A browser calculator supports interactive recipe entry with shareable links; 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 parameters and returns structured recipe tables, compatibility warnings, and shareable run identifiers.

Plans PCR and qPCR master-mix reagent volumes from stock and final concentrations, reaction counts, and pipetting overage, with consolidated totals when several assays are prepared together. A browser calculator supports interactive recipe entry with printable bench sheets; 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 parameters and returns structured volume tables, dilution warnings, and shareable run identifiers.

Computes laboratory solution preparation parameters—powder mass to weigh, stock and diluent volumes for single dilutions, and multi-step serial concentration tables—with correction for hydrated salts and supplier purity. A browser calculator supports interactive prep planning with saved recipes and shareable links; a Python client 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 parameters and returns structured protocol steps and shareable run identifiers.

Family of causal genomic foundation models trained on 1T tokens (~6T DNA base pairs) from the Carbon Pretraining Corpus, combining eukaryote genes, mRNA transcripts, and prokaryote genomes with a hybrid text/6-mer tokenizer; Carbon-3B matches or beats Evo2-7B on zero-shot DNA evaluations including sequence recovery, variant effect prediction, and perturbations (Apache 2.0, 201+ stars)

METPO (Microbial Ecophysiological Trait and Phenotype Ontology) provides standardized terms for describing microbial phenotypes, growth characteristics, and culture conditions. It includes classes for growth media, temperature tolerances, pH tolerances, and relationships like "grows in" and "does not grow in".

This package provides a periodic table of the elements with support for mass, density and xray/neutron scattering information.

High-accuracy RAG for scientific PDFs with citation support, agentic RAG, and contradiction detection

Language agent gymnasium for challenging scientific tasks including DNA manipulation, literature search, and protein engineering

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)

Diffusion MR imaging.

Unified framework for state-of-the-art pre-trained bio foundation models across genomics and transcriptomics, providing standardized interfaces and pipelines for DNA, RNA, and single-cell models including Evo 2, Geneformer, scGPT, and UCE with streamlined inference, benchmarking, and fine-tuning workflows (213+ stars, 2024-2025)

Plans geometric serial dilution series for molecular biology and biochemistry workflows, rounding transfer volumes to declared pipette ranges and optional 96- or 384-well plate layouts. A browser calculator supports interactive protocol design; a Python client 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 parameters and returns structured step tables and shareable run identifiers.

State-of-the-art RNA 3D folding model developed with Stanford Das Lab and Kaggle competition winners, featuring a 488M-parameter AF3-like architecture with MSA and template-based modeling, enabling structure-driven drug discovery and RNA therapeutics design (NVIDIA-Digital-Bio, Apache 2.0)

Microsoft AI for Good Lab's open-source biodiversity research hub providing AI models, edge devices, and tools for wildlife monitoring and conservation, including MegaDetector (camera trap animal detection), SPARROW (species recognition), PytorchWildlife (conservation AI toolkit), and bioacoustics analysis pipelines (1K+ stars)

Advanced OCR with PP-StructureV3 document parsing, 13% accuracy improvement, supports 80+ languages

Neural network-based cryo-EM heterogeneous reconstruction, modeling continuous 3D structure distributions from single-particle images, with CryoDRGN-ET extending to in-cell cryo-electron tomography (MIT CSAIL, Nature Methods 2021/2024)

A molecule manipulation library.

LLM-native molecular language that represents molecules as explicit graph-based code, enabling LLMs to operate and reason on chemistry directly with 5× lower token cost and ~76-80% accuracy on novel molecules vs ~20% for SMILES; supports small molecules, polymers, and Markush structures with lossless RDKit interconversion and Claude Code/Codex agent skills (AtomFlow, arXiv:2605.16480, 281+ stars, MIT License, 2026)

Foundation model for universal cell segmentation achieving state-of-the-art performance across bacteria, tissue, yeast, cell culture, and diverse imaging modalities (brightfield, fluorescence, phase), with pip-installable inference and Napari plugin (vanvalenlab/Caltech, bioRxiv 2024)

Fully autonomous research from idea to paper with multi-agent debate, citation verification, and OpenClaw integration (11K+ stars, 2026)