72 citations · 232 across the 17 of their papers we have counts for
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physics.chem-ph2024★ 6 cited
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…
physics.chem-ph2024★ 11 cited
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…