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Center for Nonlinear Studies

Ademola Soyemi

CNLS Postdoctoral Research Associate
T-1

ML Interatomic Potentials for High Energy Materials

Office: TA-3, Bldg 1690, Room 117
Mail Stop: B258
Email: ademola@lanl.gov

Research highlight

I am broadly interested in computational chemistry and the applications of ML Interatomic potentials (MLIPs) to understanding atomic scale phenomena. My current work is focused on developing MLIP-based models and novel workflows to drive reactive modeling of high energy materials under extreme conditions at ab initio-level accuracy.

Talks at CNLS:

Aug 18th, 2025 - Seminar: Understanding Ion Effects on the Structure of Water at Graphene Interfaces Under Constant Chemical Potential Conditions

Educational Background/Employment:

Covenant University, Nigeria: B.Eng. Chemical Engineering (2018)
University of Alabama: Ph.D. Chemical Engineering (2025)

Research Interests:

MLIP-based reactive chemistry modeling
Method development for MLIPs
Computational materials design
Computational catalysis

Google Scholar

Selected Recent Publications:

Soyemi, A.; Baral, K.; Szilvási, T.. Modeling Equilibrium Solid-Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials (2025) https://doi.org/10.1021/acs.jpca.5c06453
Maxson, T.; Soyemi, A.; Zhang, X.; Chen, B.W.J.; Szilvási, T.. MS25: Materials science-focused benchmark data set for machine learning interatomic potentials (2025) https://doi.org/10.1021/acs.jcim.5c01262
Soyemi, A.; Szilvási, T. . Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate (2025) https://doi.org/10.1021/acs.jpcb.5c02306