Find open-source science resources

Automatic atomic model building program for cryo-EM maps using deep learning, enabling rapid de novo protein structure determination from electron density with high accuracy (3DEM/EMBL, 169+ stars)

Library for fast calculations of **mo**lecula**r** **fe**at**u**re**s** from 3D structures for machine learning with a focus on steric descriptors.

Parallel symbolic regression network evaluating millions of expressions on GPU with automated subtree reuse, Nature Computational Science cover article (MIT, 2026)

Deployable biomedical deep-research agent blueprint combining on-prem multimodal RAG, report generation, human-in-the-loop editing, and virtual screening with MolMIM and DiffDock for drug discovery workflows (2025)

Bakta is a tool for the rapid & standardized annotation of bacterial genomes & plasmids. It provides dbxref-rich and sORF-including annotations in machine-readable JSON & bioinformatics standard file formats for automatic downstream analysis.

First scientific ML benchmark with paired real-world measurements and matched numerical simulations for complex physical systems, featuring 5 scenarios, 700+ trajectories, 10 baseline models, and 9 evaluation metrics with HuggingFace datasets and model checkpoints (Westlake University, CC BY-NC 4.0)

First fully customizable open-source multiagent framework automating complete research lifecycle from idea conception to LaTeX papers with dynamic workflows

Behavioral and neuroimaging experiments.

General multimodal protein design framework enabling DNA-encoding of chemistry for programmable enzyme design and diverse protein generation through diffusion-based generative modeling (190+ stars, Apache 2.0, 2026)

Numerical differential equation solving in JAX

Pythonic Access to the Ensembl database.

IBM's open foundation model family for materials and chemistry, covering SMILES, SELFIES, molecular graphs, 3D atom positions, and electron density grids, with a unified toolkit for representation learning and downstream prediction/generation (Apache 2.0, 2024-2025)

The "FRamewOrk for Molecular AGgregate Excitations" enables localised QM/QM' excited state calculations in a solid state environment.

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)

Learning operators in Fourier space

A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)

The HGVS Nomenclature is an internationally-recognized standard for the description of DNA, RNA and protein sequence variants. It is used to convey variants in clinical reports and to share variants in publications and databases. The HGVS Nomenclature is administered by the [HGVS Variant Nomenclature Committee (HVNC)](https://hgvs-nomenclature.org/stable/hvnc/) under the auspices of the [Human Genome Organization (HUGO)](https://hugo-int.org/).

Simple and accurate de novo protein binder design pipeline using AlphaFold2 backpropagation, MPNN, and PyRosetta for automated binder discovery (bioRxiv 2024)

Open-source self-supervised vision foundation model for Earth observation by Clay Foundation (non-profit), a Masked Autoencoder ViT pretrained on multimodal satellite imagery (Sentinel-1/2, Landsat 8-9, NAIP, MODIS, LINZ DEM) with location/time embeddings, supporting classification, segmentation, change detection, similarity search, and few-shot downstream geospatial tasks (Apache 2.0, v1.5 2024-2025)

Fast, all-atom SE(3)-equivariant diffusion model for protein design achieving state-of-the-art performance on unconditional generation, motif scaffolding, and binder design while retaining the computational efficiency of equivariant architectures (bioRxiv 2026)

PyTorch-based differentiable programming framework for physics-informed system identification, parametric constrained optimization, and model predictive control, integrating neural operators, neural ODEs, KANs, SINDy, and differentiable predictive control with 30+ tutorials (1.3k+ stars, BSD License)

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)

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

The EVORAO Ontology provides a structured and harmonized vocabulary for describing shareable pathogens as characterized biological materials, along with their derived products and associated services, organized into collections. Developed within the EVORA project, it supports consistent metadata annotation across research infrastructures, promoting findability, accessibility, interoperability, and reusability (FAIR). By aligning with relevant standards and ontologies, EVORAO facilitates cross-domain collaboration, integration, and sharing of pathogenic resources and services to enhance pandemic preparedness and response. While initially focused on virology, EVORAO is designed to be extensible and also supports metadata harmonization for other pathogens. [from repository]

Trainable PyTorch reproduction of AlphaFold 3

Benchmark quantifying end-to-end autonomous AI research abilities of LLM agents across 20 tasks from SOTA machine learning papers spanning NLP, code, math, biochemical modelling, and time series forecasting, with normalized score metrics against human SOTA and HuggingFace dataset

General-purpose RNA language model with 650M parameters pretrained on 36M non-coding RNA sequences, achieving strong generalization on structure prediction tasks including secondary structure prediction, splice-site prediction, mean ribosome loading, and ncRNA classification (lbcb-sci, 165+ stars, Apache-2.0)

First physics-aligned interactive benchmark for LLM agents in engineering construction, designing rockets/cars/bridges in physics simulator with 3D spatial geometry library

Simple RDKit molecule editor GUI using PySide.

LLM-driven machine learning engineering agent using agentic tree search to autonomously draft, debug and benchmark ML code; wins 4× more medals than the best linear agent on OpenAI's MLE-Bench (75 Kaggle competitions) (1.3K+ stars, MIT License)

JCVI is a versatile toolkit for comparative genomics analysis. It is a collection of Python libraries to parse bioinformatics files, or perform computation related to assembly, annotation, and comparative genomics.

Semi-flexible molecular diffusion model for structure-based drug design with reinforcement learning, achieving 20× faster sampling and providing a no-code web platform for molecular design (ISPC Lab, Tongji University, 2026)

Incremental knowledge graph construction using LLMs with entity extraction and Neo4j visualization

102 executable tasks from 44 peer-reviewed papers across 4 disciplines with containerized evaluation

The submission-centric metadata schema for the German Human Genome-Phenome Archive (GHGA).

Toolbox for comparative genomics of MAGs

Eukaryotic Genome Annotation Pipeline-External caller scripts and documentation

Fast spike sorting with drift correction for extracellular electrophysiology, enabling universal neural spike sorting via deep learning on high-density neural probe recordings (MouseLand, 609+ stars)

RFdiffusion is an open source method for structure generation, with or without conditional information (a motif, target etc).

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%)

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)

ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)

An extension of Schema.org to annotate metadata on software projects

Protein structure prediction

Manipulation and analysis of geometric objects.

Distributional flow matching model for robust single-cell perturbation prediction, modeling the full distribution of perturbed cellular expression profiles conditioned on control states via PAD-Transformer and multi-kernel MMD regularization; reduces MSE by 19.6% over the strongest baseline in combinatorial settings (Westlake University, 41+ stars, MIT License)

FutureHouse's end-to-end scientific discovery multi-agent system orchestrating literature search (Crow/Falcon) and data analysis (Finch) agents, first AI-generated drug discovery identifying ripasudil as novel dry AMD therapeutic (2025)

Benchmark evaluating AI agents' ability to replicate 20 ICML 2024 Spotlight/Oral papers from scratch, with 8,316 gradable tasks and author-co-developed rubrics

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)