oFVSD: a Python package of optimized forward variable selection decoder for high-dimensional neuroimaging data.

The complexity and high dimensionality of neuroimaging data pose problems for decoding information with machine learning (ML) models because the number of features is often much larger than the number of observations. Feature selection is one of the crucial steps for determining meaningful target features in decoding; however, optimizing the feature selection from such high-dimensional neuroimaging data has been challenging using conventional ML models. Here, we introduce an efficient and high-performance decoding package incorporating a forward variable selection (FVS) algorithm and hyper-parameter optimization that automatically identifies the best feature pairs for both classification and regression models, where a total of 18 ML models are implemented by default. First, the FVS algorithm evaluates the goodness-of-fit across different models using the k-fold cross-validation step that identifies the best subset of features based on a predefined criterion for each model. Next, the hyperparameters of each ML model are optimized at each forward iteration. Final outputs highlight an optimized number of selected features (brain regions of interest) for each model with its accuracy. Furthermore, the toolbox can be executed in a parallel environment for efficient computation on a typical personal computer. With the optimized forward variable selection decoder (oFVSD) pipeline, we verified the effectiveness of decoding sex classification and age range regression on 1,113 structural magnetic resonance imaging (MRI) datasets. Compared to ML models without the FVS algorithm and with the Boruta algorithm as a variable selection counterpart, we demonstrate that the oFVSD significantly outperformed across all of the ML models over the counterpart models without FVS (approximately 0.20 increase in correlation coefficient,