Journal Articles by D. Willimetz
D. Willimetz and
L. Grajciar
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
The Journal of Physical Chemistry Letters,
16(42),
2025
D. Willimetz,
A. Erlebach,
C. J. Heard and
L. Grajciar
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction
Digital Discovery,
4(1),
2025