Alice E A Allen

8PUBLICATIONS
10CO-AUTHORS
Theoretical quantum chemistrySemi- and unsupervised learningComputational chemistryBiomolecular modelling and designStatistical mechanics in chemistry
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Publications (8)

|Jul 14, 2026
Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials.

|Mar 25, 2024
Toward transferable empirical valence bonds: Making classical force fields reactive.

Alice E A Allen, Gábor Csányi

|Feb 02, 2024
Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment.

Sakib Matin, Alice E A Allen, Justin Smith

|May 06, 2022
Machine learning of material properties: Predictive and interpretable multilinear models.

Alice E A Allen, Alexandre Tkatchenko

|Nov 04, 2021
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE.

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera

|Dec 19, 2019
Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field.

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

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Frequent Collaborators

3 joint publications

Daniel J Cole

2 joint publications

Gábor Csányi

2 joint publications

Sergei Tretiak

1 joint publications

Joshua T Horton