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Recurrent Neural Networks (RNNs) have emerged as an interesting alternative to conventional material modeling approaches, particularly for nonlinear path dependent materials. Remarkable computational enhancements are obtained using RNNs compared to classical approaches such as the computational homogenization method. However, RNN predictive errors accumulate, leading to issues when predicting temporal dependencies in time series data. This study aims to address and mitigate inaccuracies induced by neural networks in predicting path dependent plastic deformations of short fiber reinforced composite materials. We propose using an approach of Test Time data Augmentation (TTA), which, to the best of the authors knowledge, is previously untested in the context of RNNs. The method is based on augmenting the input test data using random rotations and subsequently rotating back the predicted output signal. By aggregating the back rotated predictions, a more accurate prediction compared to individual predictions is obtained. Our analysis also demonstrates improved shape consistency between the prediction and the target pseudo time signal. Additionally, this method provides an uncertainty estimation which correlates with the absolute prediction error. The TTA approach is reproducible with different randomly generated data augmentations, establishing a promising framework for optimizing predictions of deep learning models. We believe there are broader implications of the proposed method for various fields reliant on accurate predictive data driven modeling.

High-fidelity full-field micro-mechanical modeling of the non-linear path-dependent materials demands a substantial computational effort. Recent trends in the field incorporates data-driven Artificial Neural Networks (ANNs) as surrogate models. However, ANNs are inherently data-hungry, functioning as a bottleneck for the development of high-fidelity data-driven models. This study introduces a novel approach for data augmentation, expanding an original dataset without additional computational simulations. A Recurrent Neural Network (RNN) was trained and validated on high-fidelity micro-mechanical simulations of elasto-plastic short fiber reinforced composites. The obtained results showed a considerable improvement of the network predictions trained on expanded datasets using the proposed data augmentation approach. The proposed method for augmentation of scarce data may be used not only for other kind of composites, but also for other materials and at different length scales, and hence, opening avenues for innovative data-driven models in materials science and computational mechanics.

We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is based on the initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs and an attractive interaction with respect to water molecules. The experimental data are obtained by synchrotron radiation photoelectron spectroscopy and interpreted with the aid of density functional theory calculations and Monte Carlo simulations.