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Beyond Test-Set Error: A Conceptual Framework for Evaluating ML Potential Transferability Under Distribution Shift
Machine learning interatomic potentials (MLIPs) are increasingly used to accelerate atomistic simulation in materials science, yet their evaluation remains dominated by test-set error measured on held-out data drawn from the same distribution as the training set. Although this practice often yields low mean absolute errors for energies and forces, it provides limited evidence that a model will remain reliable when applied to the distribution shifts that define real deployment settings, including new compositions, defect structures, elevated temperatures, and non-equilibrium trajectories. This article develops a conceptual framework that distinguishes transferability from in-distribution accuracy and defines it as the ability of an MLIP to preserve predictive fidelity within application-relevant tolerances under explicitly characterized shifts in the joint distribution of structures and quantum-mechanical labels. The framework identifies four canonical forms of shift in computational materials science—compositional, structural, thermodynamic, and dynamical—and shows why current benchmarking practices systematically obscure them. To address this limitation, the study proposes a shift-aware evaluation protocol built around five components: shift characterization, sensitivity analysis, extrapolation-distance estimation, robustness criteria, and standardized reporting. Within this framework, Maximum Mean Discrepancy is adapted as a quantitative diagnostic for pre-deployment assessment of train–target divergence, while transferability is evaluated through five complementary dimensions: accuracy under shift, graceful degradation, uncertainty alignment, physical consistency, and compositional extrapolation. By replacing the tacit IID assumption with an explicit framework for reasoning about distribution shift, this work offers a common basis for evaluating, reporting, and comparing MLIP transferability across benchmarks and deployment scenarios, thereby supporting more trustworthy AI-driven materials discovery.
Journal of Computational and Data-Driven Materials Engineering
Original Research | Open access | 18 January 2022 | Article: 3
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