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Artificial Intelligence for Science (AIRS)

AIRS is a collection of open-source software tools, datasets, and benchmarks associated with our paper entitled “Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems”. Our focus here is on AI for Science, including AI for quantum, atomistic, and continuum systems. Our goal is to develop and maintain an integrated, open, reproducible, and sustainable set of resources in order to propel the emerging and rapidly growing field of AI for Science. The list of resources will grow as our research progresses. The current list includes:

• OpenQM: AI for Quantum Mechanics
• OpenDFT: AI for Density Functional Theory
• OpenMol: AI for Small Molecules
• OpenProt: AI for Protein Science
• OpenMat: AI for Materials Science
• OpenMI: AI for Molecular Interactions
• OpenPDE: AI for Partial Differential Equations

Quantum	Atomistic		Continuum
OpenQM LCN DiffVMC OpenDFT QHNet QHBench	OpenMol OpenProt	OpenMat Matformer PotNet OpenMI GraphBP	OpenPDE G-FNO

Survey paper

Paper | Website

We are going to release our survey paper about artificial intelligence for science in quantum, atomistic, and continuum systems. Stay tuned!