Loss-Guided Adaptive Scale Refinement for Molecular Force Prediction

Abstract:Molecular systems involve interactions across multiple spatial scales, from local coordination and short-range perturbations to long-range electrostatic and solvent-mediated effects. However, most molecular representation learning methods rely on manually predefined scales, and the task-optimal modeling scale may not coincide with these fixed levels. This study introduces a loss-guided adaptive scale refinement framework for molecular force prediction, treating predefined scales as initial anchors and discovering task-effective resolutions through interpolation, routing, differentiable scale updates, and scale pool refinement. Using a NaCl aqueous ionic system as a minimal testbed, this study constructs short-scale and long-range force prediction branches and analyzes their complementarity. Oracle hard routing reduces the overall force MAE from 399.65 to 382.67, while continuous oracle interpolation further reduces it to 380.96. In close-contact regimes with nearest-ion distance below 0.6 nm, the close-contact MAE decreases from 327.22 to 260.51. A minimal scale pool update experiment shows that starting from endpoint anchors {0,1}, loss-guided updates automatically generate intermediate scales and recover most of the continuous oracle performance. The final updated scale pool {0,0.125,0.25,0.375,0.5,0.75,1} achieves an overall MAE of 381.23. These results support adaptive scale refinement as a promising direction for molecular representation learning, especially when fixed-scale modeling is insufficient.

23 pages, 2 figures, 6 tables. Preprint on adaptive scale refinement for molecular force prediction

Machine Learning (cs.LG)

arXiv:2606.09480 [cs.LG]

(or arXiv:2606.09480v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2606.09480 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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