Find open-source science resources

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)

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)

Open-source, all-atom biomolecular foundation model that turns co-folding into a scalable engine for structure prediction, design, and optimization across proteins, nucleic acids, and small molecules in drug discovery; ranked first on PXMeter-AB, FoldBench-AB, and 2026ARK-AB antibody-antigen benchmarks (263+ stars, Apache 2.0)

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science with 140+ ready-to-use skills and 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Antigravity, and the open Agent Skills standard (K-Dense-AI, 26K+ stars, 2025)

Pythonic Access to the Ensembl database.

Diffusion MR imaging.

From https://anndata.readthedocs.io/en/latest/ "Python package for handling annotated data matrices in memory and on disk, positioned between pandas and xarray."

DeepTaxa is a hybrid CNN-BERT deep learning framework for multi-rank taxonomic classification of 16S rRNA gene sequences. It predicts all seven Linnaean ranks from domain to species in a single forward pass and provides pre-trained checkpoints for full-length 16S and V3-V4 amplicons.

Next-generation benchmark for data-driven global weather models with standardized evaluation framework and curated datasets for ML forecasting (Google Research, 2024)

A package for creating fast and accurate interatomic potentials.

Learning operators in Fourier space

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)

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

Deep learning-based bioacoustic monitoring framework for automated bird species identification from audio recordings, supporting 6,000+ species globally with real-time analysis, batch processing, and API deployment; foundational tool in biodiversity research, conservation biology, and ecological acoustic monitoring (Cornell Lab of Ornithology, 1.5K+ stars, MIT License)

Manipulation and analysis of geometric objects.

An interactive platform that performs statistical analyses on metabolomics datasets and allows visualising results with ease. The interface gives users autonomy in creating figures suited to their reporting and publication needs.

Simulations of spiking neural networks.

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)

Utilities for working with CSV/Tab-delimited files.

Long-context generative genomic foundation model using 6-mer tokenization for DNA sequence modeling and generation, with v2 model families for prokaryote and eukaryote genomes and pretrained weights available on HuggingFace (GenerTeam, 460+ stars, MIT License, 2025-2026)

Open-source implementation of AlphaEvolve's evolutionary coding agent paradigm, enabling LLMs to autonomously discover and optimize algorithms through iterative evolution, matching the approach behind DeepMind's breakthrough matrix multiplication discovery (6.2K+ stars, 2025)

Multi-agent system for drug-discovery gene target validation. LangGraph agents over an MCP data layer (~26 data sources, ~44 tools) score evidence across six independent lenses (genetics, biology, safety, clinical, commercial, regulatory) into a provenanced dossier. Configurable local/cloud LLM routing with full Langfuse/OTEL traceability.

Toolkit for large-scale whole-slide image processing supporting 22+ patch encoders (UNI, CONCH, Virchow, H-Optimus-0, etc.), slide encoders (TITAN, GigaPath, PRISM, CHIEF, Madeleine, Feather), tissue segmentation, and multi-GPU inference with end-to-end pipeline and smart resume for standardized deployment of computational pathology foundation models (Mahmood Lab, Harvard Medical School, 553+ stars)

Democratizing AlphaFold3: PyTorch reimplementation to accelerate protein structure prediction research

Pretrained time series foundation model for zero-shot forecasting across diverse scientific and real-world domains; tokenizes continuous time series into discrete bins to train transformer language models on large-scale corpora, achieving strong zero-shot generalization and competitive performance with task-specific supervised models on climate, energy, and health benchmarks (5.3K+ stars, Apache 2.0, 2024-2026)

Medical time series foundation model pretrained on 454B time points from heterogeneous clinical corpora spanning ICU physiological signals and hospital EHR, with continuous-time rotary positional encoding, frequency-specialized Mixture-of-Experts, and neural ODE extrapolation for zero-shot forecasting across irregular and multimodal temporal health data (Microsoft, 399+ stars, MIT License)

Semi-automated research assistant for academic research and software development, supporting Claude Code, Codex CLI, Kimi Code CLI, and OpenCode across ideation, coding, experiments, writing, and publication (Galaxy-Dawn, 4.5K+ stars, MIT License, 2026)

MCP server, CLI, and agent skills for searching and downloading academic papers from multiple open sources (arXiv, PubMed, bioRxiv, Semantic Scholar, OpenAlex, CORE, Europe PMC, etc.) with unified, deduplicated, LLM-friendly retrieval and an OA-first download fallback chain (OpenAGS, 1.9K+ stars, MIT License, 2025)

Parameter/topology editor and molecular simulator with visualization capability.

Open software framework for Engineering AI built on transformer building blocks, enabling teams to build, train, and operate industrial simulation models across engineering verticals; includes ready-to-use recipes for CFD (AB-UPT on DrivAerML), external aerodynamics, and heat transfer (234+ stars, ENPL non-commercial license, 2026)

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

All-atom generative world model for all-to-all biomolecular interaction design, enabling cross-modality generation of proteins, nucleic acids, small molecules, and cyclic peptides with fine-grained epitope-level control and 2-4 orders of magnitude faster design throughput than modality-specific baselines (316+ stars, Apache 2.0)

Multi-modal foundation model for biomolecular structure prediction (proteins, small molecules, DNA, RNA, glycans) achieving SOTA across benchmarks, with optional MSA/template support (Chai Discovery, 2024)

Self-hostable scientific claim-verification and literature-review tool combining Semantic Scholar retrieval, bibliometric scoring, and LLM-based evidence synthesis for large-batch validation workflows

Deep learning with spiking neural networks in Python, providing gradient-based training of SNNs via PyTorch autodifferentiation for brain-inspired computing and neuromorphic research, with online learning capabilities and extensive tutorials (1.9K+ stars, actively maintained)

Learnable latent embeddings for joint behavioral and neural analysis, enabling consistent and interpretable mapping of neural activity to behavior across modalities, species, and experiments (EPFL & Harvard, 1K+ stars)

Computational toolbox for large scale Calcium Imaging Analysis, including movie handling, motion correction, source extraction, spike deconvolution and result visualization, using machine learning for automated neuron detection and activity inference in two-photon and one-photon calcium imaging data (723+ stars, actively maintained)

Vision foundation model for the tree of life, pretrained on diverse biological imagery across taxa for zero-shot species identification, trait extraction, and biodiversity research (Ohio State University Imageomics Institute)

Automated academic illustration generation for AI scientists, converting research papers into publication-ready figures using VLMs and diffusion models with iterative refinement (PKU & Google Research, 6.2K+ stars, 2026)

First multi-domain generative foundation model for the natural sciences built on a unified scientific grammar, encoding proteins, antibodies, small molecules, chemical reactions, materials, and their spatial interactions into a shared token vocabulary; enables unified generation, prediction, and design across domains under a purely autoregressive paradigm (134+ stars, Apache 2.0, 2026)

Turn any AI agent into a life science expert with NVIDIA BioNeMo skills, enabling agentic workflows for drug discovery, protein engineering, and biomolecular design (329+ stars, Apache 2.0 / CC-BY-4.0, 2026)

RBPBench is a multi-function tool to evaluate CLIP-seq and other related genomic region data using a comprehensive collection of known RNA-binding protein (RBP) binding motifs. RBPBench can be used for a variety of purposes, from RBP motif search (database or user-supplied RBP motifs) in genomic regions, over motif enrichment and co-occurrence analysis, in-depth comparisons over multiple datasets via sequence and genomic annotation statistics, to benchmarking CLIP-seq peak caller methods as well as comparisons across cell types and CLIP-seq protocols. RBPBench supports both sequence and structure motifs, as well as regular expressions (sequence and structure patterns). Moreover, users can easily provide their own motif collections.

Deep learning library for solving PDEs

FAIR EVA: Evaluator, Validator & Advisor has been developed to check the FAIRness level of digital objects from different repositories or data portals. It requires the object identifier (preferably persistent and unique identifier) and the repository to check. It also provides a generic and agnostic way to check digital objects. This software started to be developed within IFCA-Advanced-Computing receives funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 857647.

A powerful, high-performance bioinformatics framework for discovering, evaluating, and verifying microRNA (miRNA) interactions across DNA, RNA, and protein target sequences. The mirnaprotpred package provides two core modules: SeqFinder: A discovery engine to find all potential miRNA interactions across a genome or target sequence. Validator: A targeted verification engine to test specific, user-provided miRNAs against a target sequence. Both modules are powered by a shared, rigorous biological engine that evaluates exact seed matching, wobble pairing, AU-rich context, and RNAduplex thermodynamic stability.

Cross-domain foundation model for continuum dynamics trained on 19 physical scenarios spanning 63 variables, featuring adaptive compute via stride modulation and patch jittering for long-run stability (Polymathic AI, 293+ stars, MIT License)

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)

Autonomous multi-agent AI scientist that mirrors a PhD workflow: literature review → grounded hypothesis → real ML experiments → self-critique → write-up; features a deterministic harness with frozen-metric scoring, edit allowlists, and a verified registry to make reward-hacking and hallucination impossible, plus 108 unit tests runnable without API keys or GPUs (461+ stars, MIT License, 2026)

A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.

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