Follow
Alice E A Allen
Alice E A Allen
Verified email at lanl.gov
Title
Cited by
Cited by
Year
The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of chemical physics 152 (17), 2020
1282020
QUBEKit: Automating the derivation of force field parameters from quantum mechanics
JT Horton, AEA Allen, LS Dodda, DJ Cole
Journal of chemical information and modeling 59 (4), 1366-1381, 2019
962019
Linear atomic cluster expansion force fields for organic molecules: beyond rmse
DP Kovács, C Oord, J Kucera, AEA Allen, DJ Cole, C Ortner, G Csányi
Journal of chemical theory and computation 17 (12), 7696-7711, 2021
932021
Harmonic force constants for molecular mechanics force fields via Hessian matrix projection
AEA Allen, MC Payne, DJ Cole
Journal of chemical theory and computation 14 (1), 274-281, 2018
722018
Machine learning of material properties: Predictive and interpretable multilinear models
AEA Allen, A Tkatchenko
Science advances 8 (18), eabm7185, 2022
342022
Atomic permutationally invariant polynomials for fitting molecular force fields
AEA Allen, G Dusson, C Ortner, G Csányi
Machine Learning: Science and Technology 2 (2), 025017, 2021
332021
Development and validation of the quantum mechanical bespoke protein force field
AEA Allen, MJ Robertson, MC Payne, DJ Cole
ACS omega 4 (11), 14537-14550, 2019
28*2019
Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field
JT Horton, AEA Allen, DJ Cole
Chemical communications 56 (6), 932-935, 2020
82020
Learning together: Towards foundational models for machine learning interatomic potentials with meta-learning
AEA Allen, N Lubbers, S Matin, J Smith, R Messerly, S Tretiak, K Barros
arXiv preprint arXiv:2307.04012, 2023
32023
Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment
S Matin, AEA Allen, J Smith, N Lubbers, RB Jadrich, R Messerly, ...
Journal of Chemical Theory and Computation, 2024
22024
Toward transferable empirical valence bonds: Making classical force fields reactive
AEA Allen, G Csányi
The Journal of Chemical Physics 160 (12), 2024
2024
Tensor Sensitivity and long-range Coulomb interactions improve the accuracy and extensibility of Machine Learning Potentials
S Matin, B Han, J Smith, A Allen, N Lubbers, A Habib, N Fedik, X Li, ...
Bulletin of the American Physical Society, 2024
2024
Molecular dynamics of high pressure tin phases: Empirical and machine learned interatomic potentials
MA Cusentino, B Nebgen, KM Barros, JS Smith, JD Shimanek, A Allen, ...
AIP Conference Proceedings 2844 (1), 2023
2023
Modeling Excited-State Dynamics for Polariton Chemistry with Hierarchically Interacting Particle Neural Network
X Li, Y Zhang, S Tretiak, K Barros, N Lubbers, A Allen, B Nebgen, S Matin
APS March Meeting Abstracts 2023, T60. 005, 2023
2023
Learning Together: Training Interatomic Potentials to Multiple Datasets
A Allen
APS March Meeting Abstracts 2023, Q53. 004, 2023
2023
Molecular Dynamics of High Pressure Tin Phases II: Machine Learned Interatomic Potential Development.
MA Cusentino, B Nebgen, KM Barros, JD Shimanek, A Allen, A Thompson, ...
Sandia National Lab.(SNL-NM), Albuquerque, NM (United States), 2022
2022
Molecular Dynamics of High Pressure Tin Phases I: Strength and deformation evaluations of empirical potentials.
J Lane, MA Cusentino, KM Barros, J Shimanek, A Allen, A Thompson
Sandia National Lab.(SNL-NM), Albuquerque, NM (United States), 2022
2022
Molecular Dynamics of High Pressure Tin Phases II: Machine Learned Interatomic Potential Development
M Alice, B Nebgen, K Barros, J Shimanek, A Allen, A Thompson, S Fensin, ...
APS Shock Compression of Condensed Matter Meeting Abstracts, W03. 002, 2022
2022
Quantum Mechanically Derived Biomolecular Force Fields
A Allen
2019
The system can't perform the operation now. Try again later.
Articles 1–19