John E. Herr

most citedSPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

13 citations · 13 across the 2 of their papers we have counts for

collaborators

2 papers

math.FA2024

Fourier series for singular measures in higher dimensions

Chad Berner, John E. Herr, Palle E. T. Jorgensen +1

For multi-variable finite measure spaces, we present in this paper a new framework for non-orthogonal $L^{2}$ Fourier expansions. Our results hold for probability measures $μ$ with f…

physics.chem-ph2022★ 13 cited

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Peter Eastman, Pavan Kumar Behara, David L. Dotson +9

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe…