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Equivariant Neural Prediction of the Stokes Resistance Tensors for Arbitrary Microparticle Shapes
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Scientists built an AI tool that quickly predicts how oddly shaped microscopic particles, like dust or microplastic fragments, tumble and drift through air or water. This matters because current methods oversimplify these particles as spheres, missing how their actual shape affects where they travel and settle, including in our lungs or bodies. Faster, more accurate predictions could improve how we track pollution exposure and understand microplastic movement in the environment.
The Stokes-flow hydrodynamics of an irregular microparticle is encoded by its grand resistance matrix, a 6x6 tensor whose translational and rotational blocks (A and C) govern settling, diffusion, and orientational transport. Empirical drag correlations compress these tensors to a single scalar, discarding drag's orientation dependence and the rotational response. We present an SO(3)-equivariant neural network that predicts the full symmetric positive-definite A and C blocks from a particle's spherical-harmonic surface representation, equivariant by construction to floating-point precision. Trained on 1.1x10^5 random shapes from near-spherical to very rough, with a sealed test set of 18,000, it achieves 1.4% and 2.7% mean relative error on the two blocks while evaluating each shape 4-5 orders of magnitude faster than the regularised-Stokeslet solver that generated its labels. A spectral-convergence study confirms the representation is faithful: truncating a shape at spherical-harmonic degree 15 changes its resistance by a median of 0.14% (translation) and 0.38% (rotation), while the training shapes, generated band-limited at degree 15, carry no truncation error. Across 1.16x10^6 orientation-sampled settling, rotation and diffusion events, the surrogate reveals lateral drift up to 11 deg, rotational misalignment up to 46 deg, and shape-induced diffusion spreads of 30% (translational) and 2.4x (rotational), all identically zero under any scalar or spheroid reduction. Even the orientation-averaged scalar friction the correlations target, accurate to 1.7-2.8% (median; 2.2-3.2% mean), carries no tensor orientation, whereas the surrogate reproduces that scalar to ~1% while supplying the full anisotropic tensors. A fast, equivariant tensor surrogate can replace both solver and scalar approximation in atmospheric dust transport, microplastic fate and colloidal Brownian dynamics.
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