Frank Hu

Stanford University — United States

Materials Science · Physical Sciences

4h-index433citations10works5.22yr avg
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Research Topics

Machine Learning in Materials Science(8), Computational Drug Discovery Methods(5), Molecular spectroscopy and chirality(4), Protein Structure and Dynamics(2), Catalysis and Oxidation Reactions(2)

Publications10 total

Efficient, Few-shot Directed Evolution with Energy Rank Alignment
2026Open Access
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
ArXiv.org·2025Open Access
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
arXiv (Cornell University)·2025Open Access
Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations
The Journal of Physical Chemistry Letters·2025· 4 citedOpen Access
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning
ACS Central Science·2024· 24 citedOpen Access
Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
arXiv (Cornell University)·2024· 3 citedOpen Access
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
The Journal of Physical Chemistry B·2023· 353 citedOpen Access
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
arXiv (Cornell University)·2023· 20 citedOpen Access
Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
Journal of Chemical Theory and Computation·2023· 25 citedOpen Access
Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional Theory
arXiv (Cornell University)·2022· 4 citedOpen Access

Frequent Co-authors

Thomas E. Markland(7), Grant M. Rotskoff(5), Matthew W. Kanan(4), Michael S. Chen(3), Peter Eastman(2), Raimondas Galvelis(2), Raúl P. Peláez(2), Charlles R. A. Abreu(2), Stephen E. Farr(2), Emilio Gallicchio(2), Anton Gorenko(2), Michael M. Henry(2), Jing Huang(2), Andreas Krämer(2), Julien Michel(2), Joshua A. Mitchell(2), Vijay S. Pande(2), Jaime Rodrı́guez-Guerra(2), Andrew C. Simmonett(2), Jason Swails(2)