A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.

Physics-Informed Neural Networks (PINN) Solvers of (Partial) Differential Equations for Scientific Machine Learning (SciML) accelerated simulation

Pre-built implicit layer architectures with O(1) backprop, GPUs, and stiff+non-stiff DE solvers, demonstrating scientific machine learning (SciML) and physics-informed machine learning methods

Build and simulate jump equations like Gillespie simulations and jump diffusions with constant and state-dependent rates and mix with differential equations and scientific machine learning (SciML)

Extension functionality which uses Stan.jl, DynamicHMC.jl, and Turing.jl to estimate the parameters to differential equations and perform Bayesian probabilistic scientific machine learning

A framework for developing multi-scale arrays for use in scientific machine learning (SciML) simulations

Easy scientific machine learning (SciML) parameter estimation with pre-built loss functions

Production-grade Agentic RAG for scientific literature — multi-hop reasoning, GraphRAG, and multi-LLM routing

Scientific paper evidence search for ChatGPT, MCP, REST, Python, and AI agents.

SciREX is an open-source scientific AI and machine learning framework designed for researchers and engineers by Zenteiq and AiREX lab at IISc Bangalore in partnership with ARTPARK at IISc.

Scientific AI and the Future of OME-Zarr: Building Intelligent Bioimage Analysis Workflows

An end-to-end, multi-agent platform that accelerates scientific workflows by rigorously validating hypothesis novelty through adversarial literature review

REFUTE: scientific critique + calibration benchmark for LLMs (Inspect AI task). Paper-grounded claims → predictions → judge scores → Brier/ECE.

Discover AI tools, MCP servers, and agent skills for scientific research across literature, data, writing, and lab work

an AI system that does scientific research end-to-end, autonomously.

Evidence-backed scientific AI report infrastructure

Self-hosted evidence-gated scientific AI with isolated Python/R, independent review, deterministic validation, and complete provenance.

Scientific AI and the Future of OME-NGFF: Intelligent Bioimage Analysis Workflows

Putting science back on track: a memory system for scientific research.

Profile README and portfolio for scientific AI systems in molecular discovery, chemical LLMs, and computational chemistry infrastructure.