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Ducted Fuel Injection (DFI) engines have emerged as a promising technology in the pursuit of a clean and efficient combustion process. This article aims at elucidating the effect of piston geometry on the engine performance and emissions of a metal DFI engine. Three different types of pistons were investigated and the main piston design features including the piston bowl diameter, piston bowl slope angle, duct angle and the injection nozzle position were examined. To achieve the target, computational fluid dynamics (CFD) simulations were conducted coupled to a reduced chemical kinetics mechanism. Extensive validations were performed against the measured data from a conventional diesel engine. To calibrate the soot model, genetic algorithm and machine learning methods were utilized. The simulation results highlight the pivotal role played by piston bowl diameter and fuel injection angle in controlling soot emissions of a DFI engine.