Despite the popularity of the continuous performance test (CPT) in the diagnosis of attention-deficit/hyperactivity disorder (ADHD), its specificity, sensitivity, and ecological validity are still debated. To address some of the known shortcomings of traditional analysis and interpretation of CPT data, the present study applied a machine learning-based model (ML) using CPT indices for the Prediction of ADHD.Using a retrospective factorial fitting, followed by a bootstrap technique, we trained, cross-validated, and tested learning models on CPT performance data of 458 children aged 6–12 years (213 children with ADHD and 245 typically developed children). We used the MOXO-CPT version that included visual and auditory stimuli distractors. Results showed that the ML proposed model performed better and had a higher accuracy than the benchmark approach that used clinical data only. Using the CPT total score (that included all four indices: Attention, Timeliness, Hyperactivity, and Impulsiveness), as well as four control variables [age, gender, day of the week (DoW), time of day (ToD)], provided the most salient information for discriminating children with ADHD from their typically developed peers. This model had an accuracy rate of 87%, a sensitivity rate of 89%, and a specificity rate of 84%. This performance was 34% higher than the best-achieved accuracy of the benchmark model. The ML detection model could classify children with ADHD with high accuracy based on CPT performance. ML model of ADHD holds the promise of enhancing, perhaps complementing, behavioral assessment and may be used as a supportive measure in the evaluation of ADHD.