[upstream-sync] README.md from ai-boost/awesome-ai-for-science@2ac4cc1f [catalogue]

2026-08-25 16:52:47 +00:00
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 title: "Readme"
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 - [Obsidian Smart Connections](https://github.com/brianpetro/obsidian-smart-connections) - AI-powered note linking and research graph navigation
 - [Research Rabbit](https://www.researchrabbit.ai/) - AI-powered literature discovery and research network mapping
 - [SciWrite](https://github.com/labarba/sciwrite) - Agent skill for AI-assisted scientific manuscript writing review distilled from Stanford's *Writing in the Sciences* course, performing five sequential editorial audit passes on clarity, voice, structure, consistency, and integrity (2026)
+- [PaperSpine](https://github.com/WUBING2023/PaperSpine) - Motivation-driven academic writing system for Claude Code, Codex, OpenClaw, and Hermes CLI that learns from strong papers, builds evidence-aware central-argument blueprints, and rewrites manuscripts with revision matrices and LaTeX-safe audits (4.9K+ stars, MIT License, 2026)
 - [Claude Prism](https://github.com/delibae/claude-prism) - Offline-first scientific writing workspace powered by Claude, integrating LaTeX, Python, and 100+ scientific skills with local execution, Zotero integration, and privacy-focused design (2026)

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 - [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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 - [Fourier Neural Operator](https://github.com/neuraloperator/neuraloperator) - Learning operators in Fourier space
 - [Poseidon](https://github.com/camlab-ethz/poseidon) - Efficient foundation models for PDEs with pretrained transformer-based neural operators and downstream task fine-tuning pipelines, HuggingFace integration for models and datasets (ETH Zurich CAMLab, arXiv 2024)
 - [GAOT (NeurIPS 2025)](https://github.com/camlab-ethz/GAOT) - Geometry Aware Operator Transformer serving as an efficient and accurate neural surrogate for PDEs on arbitrary domains, combining geometric priors with transformer architectures for scientific computing (ETH Zurich CAMLab, 92+ stars)
+- [TensorMesh (ETH Zurich CAMLab, arXiv 2026)](https://github.com/camlab-ethz/TensorMesh) - Fast, differentiable, JIT-free finite element library for PyTorch enabling GPU-native PDE solving with native autograd, tensorized assembly, and sparse linear algebra; part of the TensorGalerkin framework (218+ stars, Apache 2.0)
 - [PhiFlow](https://github.com/tum-pbs/PhiFlow) - Differentiable PDE solving framework for machine learning with built-in fluid simulation, supporting PyTorch/JAX/TensorFlow backends and enabling neural network training within physical simulations (TUM, MIT License)
 - [exponax](https://github.com/Ceyron/exponax) - Efficient differentiable n-dimensional PDE solvers built on JAX and Equinox, shipping 46+ built-in equations with Fourier spectral methods, exponential time differencing, and full auto-differentiation for physics-based deep learning workflows (MIT, 200+ stars, 2024)

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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)