Alice E. A. Allen

864 citations

15 papers · 466 indexed · h-index 9

Computational Theory and Mathematics top 5%
- Computational Drug Discovery Methods 7
Materials Chemistry
- Machine Learning in Materials Science 10
Physical and Theoretical Chemistry top 10%
Structural Biology
Metals and Alloys
Molecular Biology
- Protein Structure and Dynamics 6
- Cancer therapeutics and mechanisms 1
- Bacillus and Francisella bacterial research 1
Atomic and Molecular Physics, and Optics
- Spectroscopy and Quantum Chemical Studies 4
- Advanced Chemical Physics Studies 3
Spectroscopy
- Molecular spectroscopy and chirality 1

Co-authors: Daniel J. Cole Alexandre Tkatchenko Michael C. Payne Gábor Cśanyi Joshua T. Horton Christoph Ortner Leela S. Dodda Cas van der Oord
Cited by: Computational Theory and Mathematics Materials Chemistry Physical and Theoretical Chemistry
Journals: Chemical Reviews (1 paper)The Journal of Chemical Physics (1 paper)Chemical Communications (1 paper)
Partner nations: United States United Kingdom Luxembourg

In The Last Decade

Alice E. A. Allen

15 papers receiving 454 citations

Peers

Countries citing papers authored by Alice E. A. Allen

Since Specialization

Citations

This map shows the geographic impact of Alice E. A. Allen's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Alice E. A. Allen with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Alice E. A. Allen more than expected).

Fields of papers citing papers by Alice E. A. Allen

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Alice E. A. Allen. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Alice E. A. Allen. The network helps show where Alice E. A. Allen may publish in the future.

Co-authorship network

The 25 scholars most cited alongside Alice E. A. Allen, linked wherever they have co-authored with each other. Click a name or a connecting line to browse the papers they share.

Border = papers with Alice E. A. Allen Line = papers co-authored together Alice E. A. Allen links everyone, so they are left out of the graph.

All Works

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15 of 15 papers shown

#	Work
1	Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation Journal of Chemical Information and Modeling ·Luan G. F. dos Santos,Benjamin Nebgen,Alice E. A. Allen,Brenden W. Hamilton,Sakib Matin,Justin S. Smith,Richard A. Messerly	2025	6
2	Teacher-student training improves the accuracy and efficiency of machine learning interatomic potentials Digital Discovery ·Sakib Matin,Alice E. A. Allen,Emily Shinkle,Aleksandra Pachalieva,Galen T. Craven,Benjamin Nebgen,Justin S. Smith,Richard A. Messerly,Ying Wai Li,Sergei Tretiak,Kipton Barros,Nicholas Lubbers	2025	1
3	Toward transferable empirical valence bonds: Making classical force fields reactive The Journal of Chemical Physics ·Alice E. A. Allen,Gábor Cśanyi	2024	2
4	Data Generation for Machine Learning Interatomic Potentials and Beyond Chemical Reviews ·Maksim Kulichenko,Benjamin Nebgen,Nicholas Lubbers,Justin S. Smith,Kipton Barros,Alice E. A. Allen,Adela Habib,Emily Shinkle,Nikita Fedik,Ying Wai Li,Richard A. Messerly,Sergei Tretiak	2024	55
5	Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment Journal of Chemical Theory and Computation ·Sakib Matin,Alice E. A. Allen,Justin S. Smith,Nicholas Lubbers,Ryan B. Jadrich,Richard A. Messerly,Benjamin Nebgen,Ying Wai Li,Sergei Tretiak,Kipton Barros	2024	15
6	Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning npj Computational Materials ·Alice E. A. Allen,Nicholas Lubbers,Sakib Matin,Justin S. Smith,Richard A. Messerly,Sergei Tretiak,Kipton Barros	2024	27
7	Molecular dynamics of high pressure tin phases: Empirical and machine learned interatomic potentials AIP conference proceedings ·Mary Alice Cusentino,Benjamin Nebgen,Kipton Barros,Justin S. Smith,John D. Shimanek,Alice E. A. Allen,Aidan P. Thompson,Saryu Fensin,J. Matthew D. Lane	2023	1
8	Machine learning of material properties: Predictive and interpretable multilinear models Science Advances ·Alice E. A. Allen,Alexandre Tkatchenko	2022	68
9	Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE Journal of Chemical Theory and Computation ·Dávid Péter Kovács,Cas van der Oord,Jiri Kucera,Alice E. A. Allen,Daniel J. Cole,Christoph Ortner,Gábor Cśanyi	2021	93
10	Atomic Permutationally Invariant Polynomials for Fitting Molecular Force\n Fields arXiv (Cornell University) ·Alice E. A. Allen,Gábor Cśanyi,Geneviève Dusson,Christoph Ortner	2020	32
11	Development and Validation of the Quantum Mechanical Bespoke Protein Force Field ACS Omega ·Alice E. A. Allen,Michael J. Robertson,Michael C. Payne,Daniel J. Cole	2019	16
12	QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics Journal of Chemical Information and Modeling ·Joshua T. Horton,Alice E. A. Allen,Leela S. Dodda,Daniel J. Cole	2019	79
13	Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field Chemical Communications ·Joshua T. Horton,Alice E. A. Allen,Daniel J. Cole	2019	4
14	Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection Journal of Chemical Theory and Computation ·Alice E. A. Allen,Michael C. Payne,Daniel J. Cole	2017	65
15	Shifting Perspectives on Marginal Bodies and Spaces: Relationality, Power, and Social Difference in the Documentary Films Babilônia 2000 and Estamira Bulletin of Latin American Research ·Alice E. A. Allen	2012	2

About Alice E. A. Allen

Alice E. A. Allen is a scholar working on Computational Theory and Mathematics, Physical and Theoretical Chemistry and Materials Chemistry, having authored 15 papers that have together received 466 indexed citations. Recurring topics across this work include Machine Learning in Materials Science (10 papers), Computational Drug Discovery Methods (7 papers), Protein Structure and Dynamics (6 papers), Spectroscopy and Quantum Chemical Studies (4 papers), Advanced Chemical Physics Studies (3 papers), Cancer therapeutics and mechanisms (1 paper), Molecular spectroscopy and chirality (1 paper) and Bacillus and Francisella bacterial research (1 paper). The work is most often cited by research in Computational Theory and Mathematics (119 citations), Materials Chemistry (313 citations) and Physical and Theoretical Chemistry (46 citations). Alice E. A. Allen has collaborated with scholars based in United States, United Kingdom and Luxembourg. Frequent co-authors include Daniel J. Cole, Alexandre Tkatchenko, Michael C. Payne, Gábor Cśanyi, Joshua T. Horton, Christoph Ortner, Leela S. Dodda, Cas van der Oord, Dávid Péter Kovács and Justin S. Smith. Their work appears in journals such as Chemical Reviews, The Journal of Chemical Physics and Chemical Communications.

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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