Functional near-infrared spectroscopy (fNIRS) and its interaction with machine learning (ML) is a popular research topic for the diagnostic classification of clinical disorders due to the lack of robust and objective biomarkers. This review provides an overview of research on psychiatric diseases by using fNIRS and ML. Article search was carried out and 45 studies were evaluated by considering their sample sizes, used features, ML methodology, and reported accuracy. To our best knowledge, this is the first review that reports diagnostic ML applications using fNIRS. We found that there has been an increasing trend to perform ML applications on fNIRS-based biomarker research since 2010. The most studied populations are schizophrenia (n = 12), attention deficit and hyperactivity disorder (n = 7), and autism spectrum disorder (n = 6) are the most studied populations. There is a significant negative correlation between sample size (textgreater21) and accuracy values. Support vector machine (SVM) and deep learning (DL) approaches were the most popular classifier approaches (SVM = 20) (DL = 10). Eight of these studies recruited a number of participants more than 100 for classification. Concentration changes in oxy-hemoglobin (ΔHbO) based features were used more than concentration changes in deoxy-hemoglobin (ΔHb) based ones and the most popular ΔHbO-based features were mean ΔHbO (n = 11) and ΔHbO-based functional connections (n = 11). Using ML on fNIRS data might be a promising approach to reveal specific biomarkers for diagnostic classification.