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Interaction Fingerprints for protein-ligand complexes and more.

The Zebrafish Activity Prediction Benchmark for forecasting cellular-resolution neural activity throughout an entire vertebrate brain, combining light-sheet microscopy calcium-imaging data, forecasting tasks, and evaluation tools to advance whole-brain neural dynamics modeling (77+ stars, Apache 2.0)

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

Trainable PyTorch reproduction of AlphaFold 3

Simulations of spiking neural networks.

A Go library and command line utility for engineering organisms.

Medical large vision-language model unifying comprehension and generation via heterogeneous knowledge adaptation, enabling holistic medical image understanding, visual question answering, and clinical report generation across diverse modalities (ZJU4HealthCare, 1.6K+ stars)

Transformer that translates fragment ion peaks into peptide sequences for database-free de novo sequencing in large-scale proteomics, with InstaNovo+ extending it as a multinomial diffusion model that iteratively refines predicted sequences, plus InstaNovo-P for phosphoproteomics and Winnow for calibrated confidence with FDR control (130+ stars, Apache 2.0, actively maintained)

Predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

PyTorch-based embedding instance segmentation algorithm optimized for accurate, efficient, and portable cell and nucleus segmentation across fluorescence and brightfield microscopy images, achieving state-of-the-art speed and accuracy with lightweight model sizes suitable for edge deployment (224+ stars, Apache 2.0)

Toolbox for comparative genomics of MAGs

Spatial transcriptomic technologies have helped to resolve the connection between gene expression and the 2D orientation of tissues relative to each other. However, the limited single-cell resolution makes it difficult to highlight the most important molecular interactions in these tissues. SpaceMarkers, R/Bioconductor software, can help to find molecular interactions, by identifying genes associated with latent space interactions in spatial transcriptomics.

ClustIRR analyzes repertoires of B- and T-cell receptors. It starts by identifying communities of immune receptors with similar specificities, based on the sequences of their complementarity-determining regions (CDRs). Next, it employs a Bayesian probabilistic models to quantify differential community occupancy (DCO) between repertoires, allowing the identification of expanding or contracting communities in response to e.g. infection or cancer treatment.

A Python script that converts positional information from a SAM dataset into interval format with 0-based start and 1-based end. CIGAR string of SAM format is used to compute the end coordinate.

A two-step desktop GUI application for RNA-seq differential gene expression (DEG) analysis. Step 1 reads raw GDC/TCGA STAR gene-count files together with a GDC sample sheet, matches samples to a Tumor/Normal design, and runs PyDESeq2 to produce normalized counts and DEG statistics. Step 2 generates publication-style volcano plots, MA plots, summary bar charts, and expression heatmaps (with optional gene labeling) from the results, exportable as PNG, PDF, SVG, or TIFF. Requires no coding from the user.

Fit a latent embedding multivariate regression (LEMUR) model to multi-condition single-cell data. The model provides a parametric description of single-cell data measured with treatment vs. control or more complex experimental designs. The parametric model is used to (1) align conditions, (2) predict log fold changes between conditions for all cells, and (3) identify cell neighborhoods with consistent log fold changes. For those neighborhoods, a pseudobulked differential expression test is conducted to assess which genes are significantly changed.

An R interface to the HISAT2 spliced short-read aligner by Kim et al. (2015). The package contains wrapper functions to create a genome index and to perform the read alignment to the generated index.

This package provides an R wrapper around the popular bowtie short read aligner and around SpliceMap, a de novo splice junction discovery and alignment tool. The package is used by the QuasR bioconductor package. We recommend to use the QuasR package instead of using Rbowtie directly.

Closed-loop multi-agent system from hypothesis to verification across 12 scientific tasks, #1 on MLE-Bench (36.44%)

MOGAMUN is a multi-objective genetic algorithm that identifies active modules in a multiplex biological network. This allows analyzing different biological networks at the same time. MOGAMUN is based on NSGA-II (Non-Dominated Sorting Genetic Algorithm, version II), which we adapted to work on networks.

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

Web-based platform for discovering professional contacts, organizations, and business email addresses using advanced search and filtering capabilities.

Biomedical AI agents

Local-first, conversational AI research partner for multi-omics analysis with CLI, desktop app, and 95+ reproducible skills; keeps raw data local while routing natural-language requests to Python/R/CLI tools with persistent memory, autonomous analysis paths, and multi-method consensus workflows (TianGzlab, 155+ stars, Apache 2.0, 2026)

A genomic surveillance framework for Staphylococcus aureus

This package provides functions used in Seqtometry (Kousnetsov et al. 2024), a method for analyzing single cell (scRNA-seq or scATAC-seq) data via signature (gene set) enrichment scores. The Seqtometry scores may be useful for annotating or characterizing cells, either in a flow cytometry like workflow (where scores are standalone features used for progressive partitoning as described in the Seqtometry publication) or in a cluster-based workflow (as features of clusters). The exported impute function (a port of Python's MAGIC-impute, van Dijk et al. 2018), may also be useful for single cell analysis on its own.

Agent skills (SKILL.md + deterministic tools) for the AI4S workflow — topic exploration, literature survey, runnable experiments, publication-grade papers, and integrity audit, with every citation and number traceable to its source (by ai4s-research, maintainers of this list; MIT, 2026)

Pathogensurveillance is a population genomics pipeline for pathogen identification, variant detection, and biosurveillance. The pipeline accepts paths to raw reads for one or more organisms and creates reports in the form of an interactive HTML document. Significant features include the ability to analyze unidentified eukaryotic and prokaryotic samples, creation of reports for multiple user-defined groupings of samples, automated discovery and downloading of reference assemblies from NCBI RefSeq, and rapid initial identification based on k-mer sketches followed by a more robust multi gene phylogeny and SNP-based phylogeny.

The main function is doppelgangR(), which takes as minimal input a list of ExpressionSet object, and searches all list pairs for duplicated samples. The search is based on the genomic data (exprs(eset)), phenotype/clinical data (pData(eset)), and "smoking guns" - supposedly unique identifiers found in pData(eset).

This tool estimates the completeness of KEGG pathway modules from the presence or absence of KEGG orthologues (KOs)

Aims to provide useful high-level interfaces that make ML for materials science as easy as possible.

RankMap is a fast and scalable tool for reference-based cell type annotation of single-cell and spatial transcriptomics data. It uses ranked gene expression and multinomial regression to achieve robust predictions, even with partial gene coverage. Compatible with Seurat, SingleCellExperiment, and SpatialExperiment objects, RankMap offers flexible preprocessing and significantly faster runtime than tools like SingleR, Azimuth, and RCTD.

Biological vision foundation model trained on TreeOfLife-200M, yielding extraordinary accuracy on diverse biological visual tasks including habitat classification and trait prediction despite a narrow training objective (Ohio State University Imageomics Institute)

A local command-line tool for ancestral sequence reconstruction with gap-state inference using IQ-TREE. It supports nucleotide, amino acid, and codon sequence alignments and reports site-wise posterior probabilities of ancestral states.

GSABenchmark is a package designed for benchmarking scRNA-seq gene set analysis (scGSA) methods. It provides both traditional and novel benchmark metrics, as well as visualization tools. Currently, GSABenchmark supports 17 scGSA methods.

Tools for manipulating paired ranges and working with Hi-C data in R. Functionality includes manipulating/merging paired regions, generating paired ranges, extracting/aggregating interactions from `.hic` files, and visualizing the results. Designed for compatibility with plotgardener for visualization.

`amplican` performs alignment of the amplicon reads, normalizes gathered data, calculates multiple statistics (e.g. cut rates, frameshifts) and presents results in form of aggregated reports. Data and statistics can be broken down by experiments, barcodes, user defined groups, guides and amplicons allowing for quick identification of potential problems.

REFUTE is an open benchmark for scientific critique honesty and epistemic calibration on recent life-science and biomedical literature. It tests whether models keep claims inside what the evidence allows (overclaim / planted-flaw / falsifier selection) and whether stated confidence is calibrated, with judge-free MCQ axes plus open-ended critique scoring.

SpatialFeatureExperiment (SFE) is a new S4 class for working with spatial single-cell genomics data. The voyager package implements basic exploratory spatial data analysis (ESDA) methods for SFE. Univariate methods include univariate global spatial ESDA methods such as Moran's I, permutation testing for Moran's I, and correlograms. Bivariate methods include Lee's L and cross variogram. Multivariate methods include MULTISPATI PCA and multivariate local Geary's C recently developed by Anselin. The Voyager package also implements plotting functions to plot SFE data and ESDA results.

LLM agents for working with the SRA (Sequence Read Archive) and associated bioinformatics databases, enabling natural language querying of high-throughput sequencing data and metadata across genomic repositories (Arc Institute, 169+ stars, 2024-2026)

PMGen (Peptide MHC Generator) is a comprehensive pipeline for predicting peptide-MHC (pMHC) complex structures and designing optimized peptide sequences.

DeeDeeExperiment is an S4 class extending the SingleCellExperiment class, designed to integrate and manage omics analysis results. It introduces two dedicated slots to store Differential Expression Analysis (DEA) results and Functional Enrichment Analysis (FEA) results, providing a structured approach for downstream analysis.

iSEEfier provides a set of functionality to quickly and intuitively create, inspect, and combine initial configuration objects. These can be conveniently passed in a straightforward manner to the function call to launch iSEE() with the specified configuration. This package currently works seamlessly with the sets of panels provided by the iSEE and iSEEu packages, but can be extended to accommodate the usage of any custom panel (e.g. from iSEEde, iSEEpathways, or any panel developed independently by the user).

Perform fast functional enrichment on feature lists (like genes or proteins) using the hypergeometric distribution. Tailored for speed, this package is ideal for interactive platforms such as Shiny. It supports the retrieval of functional data from sources like GO, KEGG, Reactome, Bioplanet and WikiPathways. By downloading and preparing data first, it allows for rapid successive tests on various feature selections without the need for repetitive, time-consuming preparatory steps typical of other packages.

Mass spectrometry (MS) data backend supporting import and export of MS/MS spectra data from Mascot Generic Format (mgf) files. Objects defined in this package are supposed to be used with the Spectra Bioconductor package. This package thus adds mgf file support to the Spectra package.

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)

Bioinformatics platform containing interactive plots and tables for differential gene and region expression studies. Allows visualizing expression data much more deeply in an interactive and faster way. By changing the parameters, users can easily discover different parts of the data that like never have been done before. Manually creating and looking these plots takes time. With DEBrowser users can prepare plots without writing any code. Differential expression, PCA and clustering analysis are made on site and the results are shown in various plots such as scatter, bar, box, volcano, ma plots and Heatmaps.

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)

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)

The package aims to identify miRNA sponge or ceRNA modules in heterogeneous data. It provides several functions to study miRNA sponge modules at single-sample and multi-sample levels, including popular methods for inferring gene modules (candidate miRNA sponge or ceRNA modules), and two functions to identify miRNA sponge modules at single-sample and multi-sample levels, as well as several functions to conduct modular analysis of miRNA sponge modules.