Find open-source science resources

A script to run structural alerts using the RDKit and ChEMBL

Physics-informed neural networks

Azure Semantic Kernel multi-agent PPT generation reference

Evaluating multimodal autonomous agents in realistic scientific workflows across real scientific software environments (KAlgebra, Celestia, Grass GIS, Lean 4, etc.) with VM-based evaluation infrastructure and agent trajectories

Open-source toolkit and benchmark for learning-based theorem proving in Lean, providing programmatic Lean interaction, a 98K+ theorem dataset extracted from 217 Lean projects, and ReProver—the first retrieval-augmented LLM-based theorem prover for Lean—with reproducible training pipelines underpinning much subsequent Lean prover research (Caltech & NVIDIA, NeurIPS 2023 Outstanding Paper, Datasets & Benchmarks)

Discrete diffusion framework for generative protein sequence design over evolutionary-scale databases, supporting unconditional generation, evolutionary-guided conditional design, motif scaffolding, and intrinsically disordered region generation through order-agnostic autoregressive diffusion, enabling sequence-only protein design without structural priors (Microsoft Research, Nature Communications 2024)

CebraEM is a bioinformatics tool for analyzing and processing large-scale imaging data, providing a pipeline for segmentation, annotation, and analysis with support for both Linux and Windows environments. It includes modules for core functionality, annotation, and network analysis, requiring specific dependencies and a conda environment for execution.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

Cross-modal self-supervised foundation model for galaxies by Polymathic AI, jointly embedding multi-band galaxy imaging and optical spectra into a shared latent space to enable zero/few-shot redshift estimation, galaxy property prediction, morphology classification, and cross-modal similarity search (MNRAS Letters 2024)

Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)

Tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.

ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).

Discovering interpretable features in protein language models via sparse autoencoders, enabling mechanistic understanding of PLM representations for protein engineering and design (288+ stars, MIT License)

Experiments with expanded ensembles to explore chemical space.

LLM agent system synthesizing Wikipedia-like long-form research articles from scratch through multi-perspective question asking, web retrieval, and citation-grounded report generation, with Co-STORM extension for collaborative human-LLM knowledge curation conversations (Stanford OVAL, NAACL 2024 & EMNLP 2024)

Scientific equation discovery and symbolic regression using LLMs, combining code generation with evolutionary search (ICLR 2025 Oral)

AI agent for therapeutic reasoning across a universe of tools, achieving 92.1% accuracy in drug reasoning and outperforming GPT-4o by 25.8% (Harvard MIMS, 2025)

A library for estimating thermochemical properties of molecules and adsorbates using group additivity.

AI agent for biological discovery and research automation

An ontology of qualifications, distinctions, and certifications that uses the Phenotype And Trait Ontology term quality (PATO:0000001) as a root term.

Universal 3D molecular pretraining framework with 209M conformations, scaling to 1.1B parameters (Uni-Mol2) on 800M conformations for molecular property prediction, docking, and quantum chemistry (ICLR 2023, NeurIPS 2024)

An open, community-driven registry of conference and event venues. EVR assigns persistent identifiers (PIDs) to make referencing venues FAIR. This is similar to how ORCID assigns PIDs to researchers and ROR assigns PIDs to research organizations. This benefits researchers assembling information about in-person conferences and events by enabling them to refer in an unambiguous way to the venue where it takes place. This repository follows the [Open Data, Open Code, Open Infrastructure (O3) principles](https://www.nature.com/articles/s41597-024-03406-w), meaning that the data and code are all in one repository that anyone can contribute to.

ValidSense is a toolbox for assessing agreement between two quantitative methods or devices measuring the same quantity using the Limits of Agreement (LoA) analysis, also known as the Bland-Altman analysis.

Diffusion-based molecular docking achieving SOTA blind docking performance, treating ligand pose prediction as generative diffusion over SE(3), with DiffDock-L update for improved generalization (MIT CSAIL, ICLR 2023)

Unified benchmarking framework for protein representation learning, providing standardized interfaces for pre-training and diverse downstream tasks including structure prediction, fitness prediction, and property prediction across multiple protein datasets and model architectures (ICLR 2024, 273+ stars, MIT License)

PyTorch implementation of neural ODEs

Neural optical understanding for academic documents, transforms scientific PDFs to Markdown with mathematical formula support

Microsoft's AI-powered ab initio biomolecular dynamics simulation achieving quantum-mechanical accuracy for proteins with 10,000+ atoms, orders of magnitude faster than DFT using protein fragmentation and ML force fields (Nature 2024)

Equivariant graph attention Transformer (ICLR2023)

Extension of ProteinMPNN for protein sequence design in the context of small-molecule ligands, metal ions, and nucleic acids, enabling binding site engineering and co-factor redesign (Baker Lab)

Geometric deep learning model predicting transcriptional outcomes of novel single- and multi-gene perturbations using gene–gene knowledge graphs, 40% higher precision than prior methods on combinatorial perturbation prediction (Stanford, Nature Biotechnology 2024)

Large-scale biomolecular instruction dataset for chemistry/biology LLMs (ICLR2024)

Batteries included genomic analysis pipeline for variant and RNA-Seq analysis, structural variant calling, annotation, and prediction.

Materials informatics benchmark

Structure-aware prefix adaptation for integrating LLMs with knowledge graphs (ACM MM 2024)

Resources on ChIP-seq data which include papers, methods, links to software, and analysis.

UNIX-style FASTA manipulation tools.

Biomedical text generation

A benchmarking platform for molecular generation models.

Ujjwal Karn.

Open language model for mathematics (7B/34B) trained on Proof-Pile-2, outperforming Minerva at equal scale on MATH benchmark, with tool use and formal theorem proving in Lean without finetuning (EleutherAI, ICLR 2024)

A package for benchmarking of models for _de novo_ molecular design.

PINN research collection

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

Secure text-to-visualization through standardized chart specifications

First foundation model for weather and climate by Microsoft, Vision Transformer-based architecture trained on heterogeneous datasets (ICML 2023)

Screen a bacterial assembly (contigs/CDS or proteins) for nucleotide or protein sequences. Pipeline that screens for presence of genes of interest (GOI) in bacterial assemblies. Generates multiple CSVs and plots that describe which genes are present and how variable their sequence is. Can use DNA or protein query sequences (GOIs) and DNA contigs/fastas or protein fastas as database (db) to search in.

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.