Author

Aditya Koneru

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Preprint Sep 2026

Symbolic Ensemble Learning Enables Discovery of Fast Accurate Physics-Based Interatomic Potentials

Machine learning has transformed materials simulation by delivering force fields with ab initio accuracy, yet bridging the gap between high-dimensional regression and physical interpretability remains a grand challenge. Conventional analytical potentials offer transparency but often fail to capture the complexity of fa...

Bilvin Varughese, Aditya Koneru, Adil Muhammad et al. · 0 citations

#software testing Preprint Sep 2026

Agent-E2MD: Autonomous Translation of Interatomic Potential Equations into Physically Validated Pair Styles for Molecular Dynamics in LAMMPS

Agent-E2MD is introduced, a knowledge-guided agentic workflow that translates user-specified interatomic models into executable LAMMPS pair styles and demonstrates that the software architecture for an interatomic potential can be inferred from its physical and mathematical structure.

Bilvin Varughese, Orcun Yildiz, Aditya Koneru et al. · 0 citations