Dev Tools · 1h ago
New open-source tool sanity-checks AI-predicted quantum properties
qchem-leak-screen v0.1.0 validates that AI-predicted molecular properties like dipole moment and band gap obey physical laws, without running expensive DFT calculations. It applies four heuristic rules on CPU, flagging violations with severity and reason. The tool outputs SARIF format for integration into CI pipelines like GitHub Code Scanning.
Meridian48 take
A useful linter for the growing field of AI-driven molecular discovery, but its heuristic nature means it catches only obvious physical impossibilities, not subtle errors.
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qchem-leak-screen v0.1.0: sanity-check físico de propiedades cuánticas predichas por IA en CPU →
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