Alice E. A. Allen - Publications, H-index & Citations

Alice E. A. Allen

Los Alamos National Laboratory

11H指数

36论文数

864被引数

收录论文 14

发表时间

Optimal invariant sets for atomistic machine learning 原子机器学习的最优不变集

npj Computational Materials

IF11.9

2026-01-17

OAAI

Alice E. A. Allen; Emily Shinkle; Roxana Bujack; Nicholas Lubbers

Teacher-student training improves the accuracy and efficiency of machine learning interatomic potentials 师生训练提高了机器学习原子间势能的准确性和效率。

Digital Discovery

IF5.6

2025-08-07

OAAI

Sakib Matin; Alice E. A. Allen; Emily Shinkle; Aleksandra Pachalieva; Galen T. Craven; Benjamin Nebgen; Justin S. Smith; Richard Messerly; Ying Wai Li; Sergei Tretiak; Kipton Barros; Nicholas Lubbers

Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2025-01-28

PREAI

dos Santos, Luan G. F.; Nebgen, Benjamin T.; Allen, Alice E. A.; Hamilton, Brenden W.; Matin, Sakib; Smith, Justin S.; Messerly, Richard A.

Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning 共同学习: 通过元学习建立机器学习的原子间势的基础模型

NPJ COMPUTATIONAL MATERIALS

IF11.9

2024-07-17

OAAI

Allen, Alice E. A.; Lubbers, Nicholas; Matin, Sakib; Smith, Justin; Messerly, Richard; Tretiak, Sergei; Barros, Kipton

Toward transferable empirical valence bonds: Making classical force fields reactive

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-03-25

OAAI

Allen, Alice E. A.; Csanyi, Gabor

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-02-02

OAAI

Matin, Sakib; Allen, Alice E. A.; Smith, Justin; Lubbers, Nicholas; Jadrich, Ryan B.; Messerly, Richard; Nebgen, Benjamin; Li, Ying Wai; Tretiak, Sergei; Barros, Kipton

Machine learning of material properties: Predictive and interpretable multilinear models 材料特性的机器学习: 可预测和可解释的多线性模型

SCIENCE ADVANCES

IF12.5

2022-05-06

OAAI

Allen, Alice E. A.; Tkatchenko, Alexandre

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-11-04

OAAI

Kovacs, David Peter; van der Oord, Cas; Kucera, Jiri; Allen, Alice E. A.; Cole, Daniel J.; Ortner, Christoph; Csanyi, Gabor

Atomic permutationally invariant polynomials for fitting molecular force fields

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2021-02-26

OAAI

Allen, Alice E. A.; Dusson, Genevieve; Ortner, Christoph; Csanyi, Gabor

The ONETEP linear-scaling density functional theory program

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-05-06

127

OAAI

Prentice, Joseph C. A.; Aarons, Jolyon; Womack, James C.; Allen, Alice E. A.; Andrinopoulos, Lampros; Anton, Lucian; Bell, Robert A.; Bhandari, Arihant; Bramley, Gabriel A.; Charlton, Robert J.; Clements, Rebecca J.; Cole, Daniel J.; Constantinescu, Gabriel; Corsetti, Fabiano; Dubois, Simon M-M; Duff, Kevin K. B.; Escartn, Jose Mara; Greco, Andrea; Hill, Quintin; Lee, Louis P.; Linscott, Edward; O'Regan, David D.; Phipps, Maximillian J. S.; Ratcliff, Laura E.; Serrano, Alvaro Ruiz; Tait, Edward W.; Teobaldi, Gilberto; Vitale, Valerio; Yeung, Nelson; Zuehlsdorff, Tim J.; Dziedzic, Jacek; Haynes, Peter D.; Hine, Nicholas D. M.; Mostofi, Arash A.; Payne, Mike C.; Skylaris, Chris-Kriton

Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field

CHEMICAL COMMUNICATIONS

IF4.2

2020-01-01

OAAI

Horton, Joshua T.; Allen, Alice E. A.; Cole, Daniel J.

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

ACS OMEGA

IF4.3

2019-08-27

OAAI

Allen, Alice E. A.; Robertson, Michael J.; Payne, Michael C.; Cole, Daniel J.