Kate Huddleston

Open Molecular Software Foundation

Materials Science · Physical Sciences

4h-index409citations18works2.12yr avg
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Research Topics

Machine Learning in Materials Science(7), Computational Drug Discovery Methods(4), Legal Systems and Judicial Processes(4), Law, Economics, and Judicial Systems(2), Legal and Constitutional Studies(2)

Publications18 total

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
2026Open Access
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
Journal of Chemical Information and Modeling·2025
TorchANI 2.0: An extensible, high performance library for the design, training, and use of NN-IPs
2025· 1 citedOpen Access
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
Journal of Chemical Theory and Computation·2025· 14 cited
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2025Open Access
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2024Open Access
ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber
2024· 4 citedOpen Access
Manufactured State Immigration Emergencies as State Vigilantism
Texas A&M Law Review·2024
Manufactured State Immigration Emergencies as State Vigilantism
SSRN Electronic Journal·2024Open Access
COMP6v2 Release
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
COMP6v2 Release
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
ANI-2x Release
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
ANI-2x Release
Zenodo (CERN European Organization for Nuclear Research)·2023· 7 citedOpen Access
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Journal of Chemical Theory and Computation·2020· 376 citedOpen Access
Nationwide Injunctions: Venue Considerations
SSRN Electronic Journal·2017Open Access
Border Checkpoints and Substantive Due Process: Abortion Rights in the Border Zone
2016· 7 citedOpen Access
Depicting Minority Petitioners' Lives in Appellate Opinions
2015Open Access
Federal Sentencing Error as Loss of Chance
2015Open Access

Frequent Co-authors

Adrián E. Roitberg(11), Ignacio Pickering(10), Christian Devereux(5), Justin S. Smith(5), Kipton Barros(5), R.I. Zubatyuk(5), Olexandr Isayev(5), Jonathan A. Semelak(4), Justo Olmos(4), Juan Santiago Grassano(4), Camila M. Clemente(4), Salvador I. Drusin(4), Marcelo A. Martí(4), Mariano C. González Lebrero(4), Darío A. Estrı́n(4), Jiangeng Xue(2), Nicholas Terrel(2), Hugo MacDermott-Opeskin(1), Jenke Scheen(1), Cas Wognum(1)