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Lithological mapping is a crucial tool for exploring minerals, reconstructing geological formations, and interpreting geological evolution. The study aimed to investigate the application of the back propagation neural network (BPNN) and particle swarm optimization (PSO) algorithm in lithological mapping. The study area is the Beiliutumiao map-sheet (No. K49E011021) in Inner Mongolia, China. This area was divided into two parts, with the left side used for training and the right side used for validation. Fifteen geological relevant factors, including geochemistry (1:200,000-scale) and geophysics (1:50,000-scale), were used as predictor variables. Taking one lithology as an example, the lithological binary mapping method was introduced in detail, and then the complete lithology was mapped. The model was compared with commonly used spatial data mining methods using the E-measure, S-measure, and Weighted F-measure values. In diorite testing, the accuracy and kappa of the optimized model were 92.11% and 0.81, respectively. The validation results showed that our method outperformed the traditional BPNN and weights-of-evidence approaches. In the extension of the complete lithological mapping, the accuracy, recall, and F1-score were 82.66%, 74.54%, and 0.76, respectively. Thus, the proposed method is useful for predicting the distribution of one lithology and completing the whole lithological mapping at a fine scale. In addition, the trained network can be extended to an adjacent area with similar lithological features. [ABSTRACT FROM AUTHOR]