PyRank

Ai For Science Python Packages

Python packages with the GitHub topic ai-for-science. Sorted by relevance, with stars and monthly downloads.
mims-harvard
tooluniverse

Democratizing AI scientists with ToolUniverse

186K 2K 235
tsinghua-fib-lab
agentsociety

AgentSociety 2 is a modern, LLM-native agent simulation platform designed for social science research and experimental design. It provides a flexible framework for creating and managing intelligent agents in simulated environments.

9K 1K 193
tsinghua-fib-lab
agentsociety2

AgentSociety 2 is a modern, LLM-native agent simulation platform designed for social science research and experimental design. It provides a flexible framework for creating and managing intelligent agents in simulated environments.

3K 1K 193
ischemist
retrocast

RetroCast: A Unified Format for Multistep Retrosynthesis

2K 26 5
ddmms
ml-peg

ML Performance and Extrapolation Guide

1K 49 47
Wolido
openaaas-mcp-adapter

OpenAaaS: science agent network — bring AI to your data, not your data to AI. AaaS, Agent as a Service, MCP protocol, local execution, Docker sandbox, zero-config Rust nodes.

1K 22 6
rmovva
hypothesaes

HypotheSAEs: hypothesizing interpretable relationships in text datasets using sparse autoencoders. https://arxiv.org/abs/2502.04382

1K 90 27
FlynnLachendro
methods-mcp

Lightweight MCP server for paper methods extraction + reproducibility heuristics. Built for the Worldwide AI Science Fellowship.

1K 0 0
Just-Curieous
curie-ai

A package for scientific research experimentation agent

723 361 32
Wolido
pyopenaaas

OpenAaaS: science agent network — bring AI to your data, not your data to AI. AaaS, Agent as a Service, MCP protocol, local execution, Docker sandbox, zero-config Rust nodes.

675 22 6
AtomFlow-AI
molecode

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

641 291 6
zimoliao
scholaraio

Scholar All-In-One — A research infrastructure for AI agents

478 532 73
vijayvkrishnan
openmix

Open-source framework for computational formulation science from ingredient validation to autonomous mixture optimization. The missing infrastructure layer between single-molecule tools (RDKit) and real-world formulation.

408 6 1
x66ccff
psrn

[𝐍𝐚𝐭𝐮𝐫𝐞 𝐂𝐨𝐦𝐩𝐮𝐭𝐚𝐭𝐢𝐨𝐧𝐚𝐥 𝐒𝐜𝐢𝐞𝐧𝐜𝐞] ⚡️ PSE/PSRN: Fast and efficient symbolic expression discovery through parallelized symbolic enumeration. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

271 22 3
MedX-PKU
oneehr

An all-in-one EHR predictive modeling and analysis library in Python

218 2 0
snap-stanford
popper-agent

POPPER

147 275 31
PaddlePaddle
ppcfd

PaddleCFD is a deep learning toolkit for surrogate modeling, equation discovery, shape optimization and flow-control strategy discovery in the field of fluid mechanics.

100 64 21