pyqirs is an open-source Python package and command-line tool for extracting quantum-informed representations to enhance machine learning models in chemistry. It supports integration with ML workflows and is designed for computational chemists and researchers working with chemical data.
pyqirs is a Frameworks & SDKs product. It focuses on extracting quantum-informed features for machine learning applications in chemistry. pyqirs is an open-source project aimed at computational chemists and machine learning researchers. The project is open source (MIT). It runs on the command line, and it can be self-hosted.
It is developed by QTC-IQAC, and the product first shipped in 2025. The project is developed in the open on GitHub with 4 commits in the last 90 days. Across PulseGate's embedding index, pyqirs has few near neighbours, marking it as relatively distinct. Among its 5 catalogued features are quantum representation extraction, CLI interface, and python package.
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