research
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07/17/2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
We introduce a novel machine learning strategy, kernel addition Gaussian...
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05/31/2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning
This study extends the accurate and transferable molecular-orbital-based...
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04/21/2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
We introduce an unsupervised clustering algorithm to improve training ef...
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09/20/2021