Quantum mechanical molecular 'fingerprints' solve machine learning mystery
December 17, 2025
December 17, 2025
ITHACA, New York, Dec. 17 -- Cornell University posted the following news:
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Quantum mechanical molecular 'fingerprints' solve machine learning mystery
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There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's structural information: two hydrogen atoms flanking an oxygen atom with the bond . . .
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Quantum mechanical molecular 'fingerprints' solve machine learning mystery
*
There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's structural information: two hydrogen atoms flanking an oxygen atom with the bond . . .