5 papers
Agent-E2MD: Autonomous Translation of Interatomic Potential Equations into Physically Validated Pair Styles for Molecular Dynamics in LAMMPS
Bilvin Varughese, Orcun Yildiz, Aditya Koneru +3
Interatomic potentials underpin MD and govern predictive atomistic-model fidelity for metals, semiconductors, oxides, liquids, and reactive systems. A potential has limited practic…
Symbolic Ensemble Learning Enables Discovery of Fast Accurate Physics-Based Interatomic Potentials
Bilvin Varughese, Aditya Koneru, Adil Muhammad +6
Machine learning has transformed materials simulation by delivering force fields with ab initio accuracy, yet bridging the gap between high-dimensional regression and physical inte…
Field-Driven Hybrid Filament Formation Governs Switching in Ta-HfO-Pt Memristors
Ashutosh Krishna Amaram, Aditya Koneru, Subramanian KRS Sankaranarayanan
Memristive devices have gained significant attention for their potential in next-generation non-volatile memory and neuromorphic computing architectures. Among emerging candidates,…
Physically Interpretable Interatomic Potentials via Symbolic Regression and Reinforcement Learning
Bilvin Varughese, Troy D. Loeffler, Suvo Banik +9
The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture mul…
Evolutionary Search and Theoretical Study of Silicene Grain Boundaries' Mechanical Properties
Jianan Zhang, Aditya Koneru, Subramanian K. R. S. Sankaranarayanan +1
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understa…