72 citations · 232 across the 17 of their papers we have counts for
7 papers · 1 filter
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi +47
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespre…
Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfalls
Katharine Fisher, Michael Herbst, James Kermode +1
Machine learning has become the standard tool for the design of interatomic potentials which balance efficiency and accuracy, but uncertainty quantification remains an open problem…
Kohn-Sham inversion with mathematical guarantees
Michael F. Herbst, Vebjørn H. Bakkestuen, Andre Laestadius
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematic…
Multitask methods for predicting molecular properties from heterogeneous data
Katharine Fisher, Michael Herbst, Youssef Marzouk
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitati…
Quantifying the error of the core-valence separation approximation
Michael F. Herbst, Thomas Fransson
For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows to t…
Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level
Michael F. Herbst, James Emil Avery, Andreas Dreuw
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construc…
Towards quantum-chemical method development for arbitrary basis functions
Michael F. Herbst, Andreas Dreuw, James Emil Avery
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the ligh…