Journal of chemical theory and computation
Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine Learning.
Tonglei Li, Venkata S Chelagamsetty, Nicolas J Huls, Ryan T Jordan
Published: 202510.1021/acs.jctc.5c01117
Abstract
A novel concept of encoding electronic quantities on a molecular surface is developed by unsupervised kernel learning. Through optimization of the hyperparameters of Spectral Mixture (SM) kernel functions in conducting Sparse Gaussian Process (SGP) r…
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