John E. Herr

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

Kun Yao, John E. Herr, David W. Toth et al. · Chemical Science · 2018 · 512 citations · Full text

Origin of the Size-Dependent Stokes Shift in CsPbBr₃ Perovskite Nanocrystals

Michael C. Brennan, John E. Herr, Triet S. Nguyen-Beck et al. · Journal of the American Chemical Society · 2017 · 313 citations · Full text

Few-Shot Graph Learning for Molecular Property Prediction

Zhichun Guo, Chuxu Zhang, Wenhao Yu et al. · 2021 · 141 citations · Full text

Few-shot Learning, Geometric Learning, Engineering +16

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

Peter Eastman, Pavan Kumar Behara, David Dotson et al. · Scientific Data · 2023 · 137 citations · Full text

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

Kun Yao, John E. Herr, Seth N. Brown et al. · The Journal of Physical Chemistry Letters · 2017 · 135 citations

Engineering, Intrinsic Bond Energies, Data Science +13