2 papers
cond-mat.mtrl-sci2026
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…
cs.LG2026
Physics-Informed Tree Search for High-Dimensional Computational Design
Suvo Banik, Troy D. Loeffler, Henry Chan +4
High-dimensional design spaces underpin a wide range of physics-based modeling and computational design tasks in science and engineering. These problems are commonly formulated as…