Alice E A Allen

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 7

Top Topics

Machine Learning

Angiotensin Converting Enzyme

High Temperature

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Science advances

Chemical communications (Cambridge, England)

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Sakib Matin, Alice E A Allen, Justin Smith, Nicholas Lubbers, Ryan B Jadrich, Richard Messerly, Benjamin Nebgen, Ying Wai Li, Sergei Tretiak, Kipton Barros
Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment. Journal of chemical theory and computation (2024)
Sakib Matin, Alice E A Allen, Justin Smith, Nicholas Lubbers, Ryan B Jadrich, Richard Messerly, Benjamin Nebgen, Ying Wai Li, Sergei Tretiak, Kipton Barros
Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment. Journal of chemical theory and computation 20 (3) (2024)
Alice E A Allen, Alexandre Tkatchenko
Machine learning of material properties: Predictive and interpretable multilinear models. Science advances 8 (18) (2022)
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E A Allen, Daniel J Cole, Christoph Ortner, Gábor Csányi
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE. Journal of chemical theory and computation (2021)
Joshua T Horton, Alice E A Allen, Daniel J Cole
Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field. Chemical communications (Cambridge, England) 56 (6) (2019)
Joshua T Horton, Alice E A Allen, Leela S Dodda, Daniel J Cole
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics. Journal of chemical information and modeling 59 (4) (2019)
Alice E A Allen, Michael C Payne, Daniel J Cole
Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection. Journal of chemical theory and computation 14 (1) (2017)