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arxiv 2412.13415 v1 pith:J6WY45MA submitted 2024-12-18 cond-mat.soft

Scaling field-theoretic simulation for multi-component mixtures with neural operators

classification cond-mat.soft
keywords mixturespolymerbecomeespeciallyfield-theoreticmulti-componentneuraloperator
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures, molecular dynamics simulations are typically infeasible at the spatial scales required to study the stability of mesophase structure. Polymer field theories offer an attractive alternative, but analytical calculations are only tractable for mean-field theories and nearby perturbations, constraints that become especially problematic for fluctuation-induced effects such as coacervation. Here, we show that a recently developed technique for obtaining numerical solutions to partial differential equations based on operator learning, *neural operators*, lends itself to a highly scalable training strategy by parallelizing per-species operator maps. We illustrate the efficacy of our approach on six-component mixtures with randomly selected compositions and that it significantly outperforms the state-of-the-art pseudospectral integrators for field-theoretic simulations, especially as polymer lengths become long.

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