The escalating fossil fuel prices and greenhouse gases need urgent attention for a sustainable solution. The present study explores as modern machine learning approaches can be employed to prognosticate the complex biomethane generation process from organic wastes, like biowaste or food waste. The research investigates the use of organic sludges and how intelligent approaches can be employed to comprehend the complex nonlinear processes involved in biomethane production. Linear regression and Extreme gradient boosting (XGBoost) based prediction-models were developed and assessed employing a diverse set of statistical parameters, including R, R2, Mean Squared Error (MSE), Mean Absolute Error (MAE), and Kling-Gupta Efficiency (KGE). The results show that the XGBoost model beat the classical Linear Regression (LR) model in both the training and testing phases. During training, the XGBoost had an impressive R2 value of 0.99994, indicating a perfect fit to the data. In contrast, LR achieved an R2 value of 0.65464. Similarly, during the test period, XGBoost outperformed LR with R2 values of 0.9553 to 0.9902. Furthermore, XGBoost reduced prediction errors, with significantly lower MSE and MAE values than LR. Taylor’s graph better illustrates the excellent performance of the XGBoost over LR in both training and testing. These data demonstrate the ability of XGBoost to predict biomethane production, as well as its ability to improve the biomethane production process.