Digital Discovery
 2024
DOI: 10.1039/d3dd00187c
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Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning

Raul Santiago,
Sergi Vela,
Mercè Deumal
et al.

Abstract: New MODA descriptor, a quantum-inspired representation enhancing ML predictions of molecular properties. By using a wave-function guess, MODA captures electronic structure intricacies to excel in intermolecular property predictions.

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