Kernel ridge regression with Chebyshev polynomial local kernels estimates CBS limit energies from single minimal-basis calculations using a minimal CABS physical baseline.
Using 131554 data points available in the GDB- BSIE dataset, we obtained an optimalαvalue of 5.34 (Fig- ure 5)
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Data-driven complete basis set limit estimates from a minimal auxiliary basis
Kernel ridge regression with Chebyshev polynomial local kernels estimates CBS limit energies from single minimal-basis calculations using a minimal CABS physical baseline.