P-DOS

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

• Clelia Middleton, Basile F. E. Curchod and Thomas J. Penfold
• Publication , Project collaboration

The performance of a Machine Learning (ML) algorithm for chemistry is highly contingent upon the architect’s choice of input representation. This work introduces the partial density of states (p-DOS) descriptor: a novel, quantuminspired structural representation which encodes relevant electronic information for machine learning models seeking to simulate X-ray spectroscopy…