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Autonomous Scientific Agents

ASA is an organization dedicated to advancing scientific productivity through the innovative use of AI Agents in an open and collaborative environment.

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IQC IQC Public

Interactive Quantum Chemistry

Python 6
IQC-Dashboard IQC-Dashboard Public

IQC Dashboard provides nice interactive visualization of the final results from IQC

Jupyter Notebook 1
PubChemAgent PubChemAgent Public

PubChemAgent provides a natural language interface for the PubChem database

Python 1
chemgraph-leaderboard chemgraph-leaderboard Public

Python 3
Paper2Code Paper2Code Public

Paper2Code is an open-source software project that implements a CrewAI system capable of generating code based on computational science academic papers.

Python 6
Paper2Container Paper2Container Public

Python

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Showing 10 of 11 repositories

chemgraph-leaderboard Public

Autonomous-Scientific-Agents/chemgraph-leaderboard’s past year of commit activity

Python 3 0 0 0 Updated Jul 9, 2026
IQC-Dashboard Public
IQC Dashboard provides nice interactive visualization of the final results from IQC

Autonomous-Scientific-Agents/IQC-Dashboard’s past year of commit activity

Jupyter Notebook 1 MIT 0 0 0 Updated Jul 8, 2026
IQC Public
Interactive Quantum Chemistry

Autonomous-Scientific-Agents/IQC’s past year of commit activity

Python 6 Apache-2.0 0 1 0 Updated Jul 8, 2026
mace Public Forked from ACEsuit/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Autonomous-Scientific-Agents/mace’s past year of commit activity

Python 0 459 0 0 Updated Jun 13, 2026
ChemGraphDev Public Forked from argonne-lcf/ChemGraph
Agentic framework for computational chemistry and materials science workflows

Autonomous-Scientific-Agents/ChemGraphDev’s past year of commit activity

Python 0 Apache-2.0 42 0 0 Updated Jun 1, 2026
GettingStarted Public
Getting Started documents for Summer Intern @ ALCF

Autonomous-Scientific-Agents/GettingStarted’s past year of commit activity

1 0 0 0 Updated May 11, 2026
ChemGraphAgentX Public Forked from argonne-lcf/ChemGraph
ChemGraph built for AgentX

Autonomous-Scientific-Agents/ChemGraphAgentX’s past year of commit activity

Jupyter Notebook 0 Apache-2.0 42 0 0 Updated Jan 29, 2026
ChemGraphIR Public Forked from argonne-lcf/ChemGraph
Agentic framework for computational chemistry and materials science workflows

Autonomous-Scientific-Agents/ChemGraphIR’s past year of commit activity

Jupyter Notebook 0 Apache-2.0 42 0 0 Updated Sep 12, 2025
PubChemAgent Public
PubChemAgent provides a natural language interface for the PubChem database

Autonomous-Scientific-Agents/PubChemAgent’s past year of commit activity

Python 1 MIT 0 0 0 Updated Jul 11, 2025
Paper2Container Public

Autonomous-Scientific-Agents/Paper2Container’s past year of commit activity

Python 0 Apache-2.0 0 0 0 Updated Feb 10, 2025

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