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The aim of this study is to identify an alternative approach for simulating the in vitro fermentation and quantifying the production of rumen methane and rumen acetic acid during the rumen fermentation process with different total mixed rations. In this experiment, dietary nutrient compositions (neutral detergent fiber (NDF), acid detergent fiber (ADF), crude protein (CP), and dry matter (DM)) were selected as input parameters to establish three prediction models for rumen fermentation parameters (methane and acetic acid): an artificial neural network model, a genetic algorithm-bp model, and a support vector machine model. The research findings show that the three models had similar simulation results that aligned with the measured data trends (R 2 ≥ 0.83). Additionally, the root mean square errors (RMSEs) were ≤1.85 mL/g in the rumen methane model and ≤2.248 mmol/L in the rumen acetic acid model. Finally, this study also demonstrates the models' capacity for generalization through an independent verification experiment, as they effectively predicted outcomes even when significant trial factors were manipulated. These results suggest that machine learning-based in vitro rumen models can serve as a valuable tool for quantifying rumen fermentation parameters, guiding the optimization of dietary structures for dairy cows, rapidly screening methane-reducing feed options, and enhancing feeding efficiency.