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The growing demand for sustainable materials has significantly increased interest in biocomposites, which are made from renewable raw materials and have excellent mechanical properties. The use of machine learning (ML) can improve our understanding of their mechanical behavior while saving costs and time. In this study, the mechanical behavior of innovative biocomposite sandwich structures under quasi-static out-of-plane compression was investigated using ML algorithms to analyze the effects of geometric variations on load-bearing capacities. A comprehensive dataset of experimental mechanical tests focusing on compression loading was employed, evaluating three ML models—generalized regression neural networks (GRNN), extreme learning machine (ELM), and support vector regression (SVR). Performance indicators such as R-squared (R2), mean absolute error (MAE), and root mean square error (RMSE) were used to compare the models. It was shown that the GRNN model with an RMSE of 0.0301, an MAE of 0.0177, and R2 of 0.9999 in the training dataset, and an RMSE of 0.0874, MAE of 0.0489, and R2 of 0.9993 in the testing set had a higher predictive accuracy. In contrast, the ELM model showed moderate performance, while the SVR model had the lowest accuracy with RMSE, MAE, and R2 values of 0.5769, 0.3782, and 0.9700 for training, and RMSE, MAE, and R2 values of 0.5980, 0.3976 and 0.9695 for testing, suggesting that it has limited effectiveness in predicting the mechanical behavior of the biocomposite structures. The nonlinear load-displacement behavior, including critical peaks and fluctuations, was effectively captured by the GRNN model for both the training and test datasets. The progressive improvement in model performance from SVR to ELM to GRNN was illustrated, highlighting the increasing complexity and capability of machine learning models in capturing detailed nonlinear relationships. The superior performance and generalization ability of the GRNN model were confirmed by the Taylor diagram and Williams plot, with the majority of testing samples falling within the applicability domain, indicating strong generalization to new, unseen data. The results demonstrate the potential of using advanced ML models to accurately predict the mechanical behavior of biocomposites, enabling more efficient and cost-effective development and optimization processes in the field of sustainable materials. [ABSTRACT FROM AUTHOR]