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• Propose a novel machine learning-based model predictive control (MLB-MPC) framework with predictive inputs of cooling load and outdoor wet-bulb temperature. • Obtain the optimal match of prediction models and optimization algorithms for improving the performance of the MLB-MPC. • Investigate the impact of disturbances on the performance of global optimization. • Achieve an energy-saving ratio of 7.1% for the air-conditioning system when compared with the measured operation data. The dynamic optimization of key setpoints (e.g., supply water temperatures of chillers and cooling towers, or indoor temperature and humidity) can track the efficient performance point of the air-conditioning system (ACS), thus obtaining a great energy-saving effect. The model predictive control is an effective way to precisely adjust these setpoints. However, most of the existing studies focused on simple linear strategies, e.g., experience-based, rule-based, or component-based, which results in unsatisfactory energy efficiency. Aiming at this, the paper proposed a novel machine learning-based model predictive control (MLB-MPC) framework with predictive inputs of disturbances. The framework first employed the grid search and cross-validation to optimize the total energy consumption prediction models (TECPMs), which were built by data-driven models (e.g., multiple linear regression, artificial neural network, support vector regression (SVR), and random forest). And then the optimization performances of each TECPM to the controlled variables were obtained by using different optimization algorithms (e.g., genetic algorithm, particle swarm optimization (PSO), and simulated annealing). Finally, the optimal match of TECPMs and optimization algorithms was achieved by trade-off among prediction accuracies, optimization accuracies, and optimization time. The case studies demonstrated that the optimal match for the MLB-MPC is SVR and PSO as they had the highest prediction accuracy (mean absolute percentage error of 2.5%) and shortest optimization time (41 ms/per) and optimization accuracies with little difference. After adopting the optimal match, the MLB-MPC with predictive disturbing inputs achieved a great energy-saving ratio of 7.1% for the ACS, which was only less than the MLB-MPC with ideal disturbing inputs by 0.4%. This indicated that exact predictions of disturbances (e.g., cooling load and outdoor wet-bulb temperature) are important for the MLB-MPC. The proposed MLB-MPC framework would provide a method for improving the energy efficiency of ACSs. [ABSTRACT FROM AUTHOR]