Find open-source science resources

Benchmark evaluating AI agents on 75 curated Kaggle-style ML engineering competitions with reproducible Docker-based grading harness, human baselines, and end-to-end task lifecycle, used as a primary benchmark for autonomous ML research agents (e.g., InternAgent #1 at 36.44%)

toscca is an R package to perform Thresholded Ordered Sparse Canonical Correlation Analysis (TOSCCA).

Dataset and benchmarking framework integrating histology and spatial transcriptomics, enabling multimodal analysis of whole-slide images with matched spatial gene expression for advancing computational pathology and tissue microenvironment research (Mahmood Lab, Harvard Medical School, 411+ stars)

Unified latent diffusion transformer that jointly generates periodic crystals and non-periodic molecules, scaling to 500M parameters with SOTA results on QM9, MP20, and GEOM-DRUGS (Meta FAIR, ICML 2025, 310+ stars)

Accessible protein design platform via Google Colab integrating AlphaFold2, RoseTTAFold, and ProteinMPNN for de novo hallucination, fixed backbone design, and binder design (Sergey Ovchinnikov, 2022+)

De novo assembler for single molecule sequencing reads using repeat graphs.

Complex heatmaps are efficient to visualize associations between different sources of data sets and reveal potential patterns. Here the ComplexHeatmap package provides a highly flexible way to arrange multiple heatmaps and supports various annotation graphics.

Differential open reading frame (ORF) translation analysis framework for ribosome profiling (Ribo-seq) with matched RNA-seq. Implements (i) Differential ORF Usage (DOU), a beta-binomial generalized linear model that models the expected proportion of Ribo-seq versus RNA-seq reads mapping to each ORF within a gene, and (ii) ORF-level Differential Translation Efficiency (DTE), a negative binomial GLM that capture changes in translation efficiency of individual ORFs across experimental conditions. Supports ORF-level read summarization for bulk and single-cell Ribo-seq.

Baidu's open-source reproduction of AlphaFold3 in PaddlePaddle, providing pretrained weights and inference pipelines for unified biomolecular structure prediction across proteins, nucleic acids, ligands, ions, and post-translational modifications within the PaddleHelix biocomputing platform (Baidu, bioRxiv 2024)

Pythonic access to FASTA files.

Genetic variant annotation and effect prediction toolbox.

The Generative Artificial Intelligence Delegation Taxonomy (GAIDeT) assigns identifiers to contributor roles as an extension to the Contributor Roles Taxonomy (CRediT) to support promoting transparency and accountability in academic publishing when AI contribtors are involved in research. It is operationalized in the [GAIDeT Declaration Generator](https://panbibliotekar.github.io/gaidet-declaration/), an interactive tool for researchers to disclose the delegation of tasks to generative AI (GAI) tools in accordance with the GAIDeT taxonomy.

Multimodal deep learning framework integrating peptide-MHC protein sequence, structure, and biochemical properties to predict class-I immunogenicity for infectious disease epitopes and cancer neoepitopes with cancer-wildtype contrastive learning, enabling personalized vaccine design (Krishnaswamy Lab, Yale University)

GenBio AI's software stack for the AI-Driven Digital Organism, supporting adaptation and finetuning of multiscale biological foundation models across DNA, RNA, protein, structure, and single-cell tasks with reproducible CLIs and pretrained model zoo (2025)

Foundation models for genomics and transcriptomics pretrained on 3,000+ human genomes and 850+ diverse species, enabling chromatin accessibility prediction, splice site detection, and promoter classification across multiple model scales (InstaDeep, NVIDIA & TUM, Nature Methods 2023)

Universal pretrained neural network potential with charge and magnetic moment awareness, trained on 1.5M+ Materials Project inorganic structures for charge-informed molecular dynamics and phase diagram prediction (Berkeley, Nature Machine Intelligence 2023 Cover)

Euclidean neural networks for arbitrary point transformations enabling E(3)-equivariant deep learning, foundational library for building geometry-aware neural networks in molecular dynamics, materials science, and physics

Self-supervised vision foundation model for generalized structural brain MRI analysis, pretrained on ~49,000 scans from diverse datasets and generalizing across brain age prediction, dementia/MCI classification, IDH mutation detection, glioma survival prediction, time-to-stroke estimation, MR sequence classification, and brain tumor segmentation; outperforms task-specific models especially with limited training data (Mass General Brigham & Harvard Medical School, 129+ stars)

Lightweight supervised slide foundation model with 0.9M parameters pretrained on 24K whole-slide images for pan-cancer morphological classification, achieving competitive performance with much larger self-supervised models (TITAN, GigaPath) while enabling finetuning on consumer-grade GPUs; includes standardized MIL implementations and benchmarking across 15+ classification tasks (Mahmood Lab, Harvard Medical School, 153+ stars)

A [Jupyter](https://jupyter.org/) widget to interactively view molecular structures and trajectories.

SCENIC+ is a python package to build gene regulatory networks (GRNs) using combined or separate single-cell gene expression (scRNA-seq) and single-cell chromatin accessibility (scATAC-seq) data.

Official implementation of the second-generation fully autonomous scientific discovery system, extending the original with agentic tree search and reduced template dependency to achieve workshop-level accepted papers (6.7K+ stars, 2025)

First fully autonomous open-ended scientific discovery system with official implementation: hypothesis→experiment→writing→review simulation (13.8K+ stars, 2024)

Biocaml aims to be a high-performance user-friendly library for Bioinformatics.

Graph neural network operating entirely at the atomic level for protein-ligand conformational ensemble prediction and docking, generating diverse solutions through rapid stochastic denoising to model conformational heterogeneity (Baker Lab, bioRxiv 2025)

Conversational data analysis using natural language

AI-assisted mutation nomination approach optimizing protein function by integrating structural and evolutionary constraints into protein inverse folding models, compatible with ProteinMPNN, LigandMPNN, ESM-IF1, and SaProt (Chinese Academy of Sciences, 359+ stars)

Another list focuses on Python stuff related to Chemistry.

HOSO is an ontology of informational entities and processes related to healthcare organizations and services.

Cheminformatic extension for the SQLAlchemy database.

HEPRO is an ontology of informational entities and processes related to health procedures and health activities.

SIMD C library for global, semi-global, and local pairwise sequence alignments

NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)

Large-scale flow-based protein backbone generator utilizing hierarchical fold class labels for conditioning with a tailored scalable transformer architecture, enabling controllable de novo protein design (264+ stars)

DeepSeek's open-source large language model for formal theorem proving in Lean 4, integrating informal and formal mathematical reasoning through recursive subgoal decomposition and reinforcement learning powered by DeepSeek-V3, with open weights and ProverBench evaluation (2025)

Unified Code for Units of Measure (UCUM) is a code system intended to include all units of measures being contemporarily used in international science, engineering, and business.

A project supporting the DRAO application ontology, a hierarchy of specific research domains and descriptors which imports subsets of terms from over 40 publicly-available terminologies. (from repository)

In silico directed evolution framework using few-shot active learning to optimize protein activities, enabling rapid protein engineering with minimal experimental data (352+ stars, 2023)

GRIDSS: the Genomic Rearrangement IDentification Software Suite.

Systematic medical RAG toolkit for question answering over PubMed, StatPearls, textbooks, and Wikipedia, supporting multiple retrievers, domain LLMs, and follow-up-query workflows for benchmarked clinical/biomedical QA (ACL Findings 2024)

General-purpose pathology foundation model pretrained on 100K+ diagnostic whole-slide images across 20 major tissue types, achieving state-of-the-art transfer learning across 30+ clinical tasks and serving as a universal feature extractor for digital pathology (Mahmood Lab, 722+ stars)

Vision-language pathology foundation model using contrastive learning on histopathology image-text pairs, enabling zero-shot classification, slide-level retrieval, and multimodal reasoning across diverse cancer types (Mahmood Lab, 494+ stars)

Python wrapper for [bedtools](https://github.com/arq5x/bedtools).

A database system designed to store, organize, and manage large-scale nucleotide sequencing read data (like PacBio reads) for the Dazzler genome assembler

A terminology for the skills necessary to make data FAIR and to keep it FAIR.

Descriptor computation(chemistry) and (optional) storage for machine learning.