[upstream-sync] README.md from ai-boost/awesome-ai-for-science@c28d2b37 [catalogue]

2026-08-19 16:30:38 +00:00
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 title: "Readme"
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 - [Science-Star (USTC AI4Science, 2025)](https://github.com/ustc-ai4science/Science-Star) - Open-source platform for building, extending, and experimenting with scientific agents, providing modular agent construction tools and standardized evaluation pipelines for accelerating autonomous scientific discovery research (748+ stars, MIT License)
 - [SR-Scientist (ICLR 2026)](https://github.com/GAIR-NLP/SR-Scientist) - Scientific equation discovery with agentic AI, elevating LLMs from equation proposers to autonomous scientists that write code, analyze data, implement equations, and optimize based on experimental feedback; outperforms baselines by 6-35% across four science disciplines with robustness to noise and out-of-domain generalization (GAIR-NLP / SJTU, 49+ stars, Apache 2.0)
 - [ARA (Agent-Native Research Artifact)](https://github.com/ARA-Labs/Agent-Native-Research-Artifact) - Research ecosystem for rigorous and trustworthy AI scientists — a protocol and skill bundle that makes autonomous research verifiable, crystallized, and observable through structured, machine-executable research artifacts and five agent skills for research management, compilation, verification, visualization, and publication (ARA-Labs, 447+ stars, MIT License, 2026)
- [XScientist](https://github.com/smileformylove/XScientist) - Local-first autonomous research system implementing a Git-like research protocol for long-running scientific discovery; explores competing explanations, executes experiments inside an isolation boundary, self-criticizes results, and exports the entire path as typed Agent-Native Research Artifacts (ARA) with exploration DAGs, claim-to-evidence anchors, content hashes, and re-execution hooks (126+ stars, Apache 2.0, arXiv 2026)
 - [Scholar Loop](https://github.com/renee-jia/scholar-loop) - 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)
 - [ResearchStudio (Microsoft)](https://github.com/microsoft/ResearchStudio) - AI co-author covering the entire research lifecycle — from an under-specified research direction to a published paper; includes ResearchStudio-Idea for evidence-grounded research ideation and ResearchStudio-Reel for turning finished papers into posters, narrated videos, blogs, and interactive reels; runs as skills on Claude Code and Codex (1.2K+ stars, MIT License, 2026)
 - [Principia](https://github.com/pzqpzq/Principia) - Principle-first scientific idea discovery framework that extracts reusable principles from public literature and private research materials, composes them into traceable Idea Cards with prior-art comparisons, and exports validation-ready research packs; emphasizes inspectable scientific objects, risk disclosure, and falsification paths (ICML 2026, 411+ stars, MIT License)
- [Imbue Catalyst](https://github.com/imbue-ai/catalyst) - Semi-autonomous AI scientist for scientific theory discovery and verifiable goal solving, using adversarial review-refinement loops and evolution-inspired candidate populations; integrates with Claude Code, Gemini CLI, Antigravity, and Codex harnesses (Imbue, 31+ stars, AGPL-3.0, 2026)

 ### Evaluation & Benchmarking
 - [ScienceAgentBench (ICLR 2025)](https://github.com/OSU-NLP-Group/ScienceAgentBench) - 102 executable tasks from 44 peer-reviewed papers across 4 disciplines with containerized evaluation
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 #### Materials Discovery
 - [GNoME](https://github.com/google-deepmind/materials_discovery) - DeepMind's graph neural network for materials exploration, discovering 2.2M new crystal structures (380K most stable) equivalent to 800 years of traditional research, with 520K+ materials dataset open-sourced (Nature 2023)
 - [FAIRChem (OMat24)](https://github.com/FAIR-Chem/fairchem) - Meta's comprehensive ML ecosystem for materials/chemistry with 118M+ DFT calculations, EquiformerV2 models achieving top Matbench Discovery performance
- [Skala 1.1 (Microsoft Research, 2026)](https://github.com/microsoft/skala) - Neural network-based exchange-correlation functional for density functional theory (DFT) that surpasses state-of-the-art hybrid functionals in accuracy for main-group thermochemistry, kinetics, and non-covalent interactions at semi-local DFT cost; includes PySCF/GPU4PySCF/ASE bindings and C++/Fortran integrations (248+ stars, MIT License)
 - [All-atom Diffusion Transformers (ADiT)](https://github.com/facebookresearch/all-atom-diffusion-transformer) - 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)
 - [JARVIS](https://github.com/usnistgov/jarvis) - 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)
 - [NVIDIA ALCHEMI Toolkit](https://github.com/NVIDIA/nvalchemi-toolkit) - Developer toolkit for accelerating training and inference for AI in chemistry and material science, providing optimized GPU-accelerated workflows for molecular and materials machine learning (NVIDIA, 2026)
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 - [Neural ODEs](https://github.com/rtqichen/torchdiffeq) - Differential equations with neural networks
 - [Physics-Informed Neural Networks](https://github.com/maziarraissi/PINNs) - Physics-constrained ML
 - [EquiformerV2](https://github.com/atomicarchitects/equiformer_v2) - Improved equivariant Transformer for 3D atomic graphs (ICLR2024)
- [EquiformerV3](https://github.com/atomicarchitects/equiformer_v3) - Scaling efficient, expressive, and general SE(3)-equivariant graph attention transformers for atomic systems and machine-learned interatomic potentials (MIT License, 2026)
 - [Equiformer](https://github.com/atomicarchitects/equiformer) - Equivariant graph attention Transformer (ICLR2023)
 - [TORAX](https://github.com/google-deepmind/torax) - Differentiable tokamak core transport simulator for fusion energy research, coupling PDE solvers with JAX auto-differentiation and neural-network surrogates for fast forward modelling, pulse-design, and trajectory optimization (Google DeepMind, Apache 2.0)
 - [DiffPhysDrone (Nature Machine Intelligence 2025)](https://github.com/HenryHuYu/DiffPhysDrone) - First real quadrotor robot trained end-to-end with differentiable physics for vision-based agile flight, bridging simulation-based learning and real-world deployment with physics-informed neural network controllers (558+ stars)
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 ## 🏗 Engineering & Built Environment

-### Mechanical, Aerospace & Industrial Engineering
- [Noether (Emmi AI)](https://github.com/Emmi-AI/noether) - 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)
-
 ### Structural & Civil Engineering
 - [StructureClaw](https://github.com/structureclaw/structureclaw) - AI-assisted structural engineering workspace for AEC workflows: natural language to structural model, analysis, code-check, and report (171+ stars, MIT License, 2026)