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

RESUMO

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 far-from-ground state regimes. Here, we introduce a hybrid symbolic-neural framework that unifies the interpretability of the Embedded Atom Method (EAM) with the adaptability of data-driven learning. Using Equation Learner Neural Networks (EqNNs) trained on density functional theory (DFT) data, we obtain interpretable models for aluminum through three distinct training protocols: random initialization trained via Monte Carlo Tree Search (MCTS) and gradient descent, and two transfer-learning strategies initialized from a copper potential - one employing MCTS followed by gradient descent, and the other using gradient descent only. We find that while all three resulting symbolic models achieve sub-10 meV/atom accuracy, they occupy distinct local minima in the functional landscape, exhibiting complementary trade-offs across phonon dispersion, surface energetics, and elastic response. By integrating these diverse functional forms through a weighted symbolic ensemble, we derive a composite potential that surpasses the fidelity of its constituent models. The resulting ensemble effectively mitigates individual biases, delivering superior consistency with DFT benchmarks across equation-of-state curvature, phonon spectra, and melting dynamics. This approach demonstrates that combining transfer learning with ensemble symbolic regression yields compact, transparent potentials capable of robust prediction across equilibrium and non-equilibrium states.