Sparse Group Lasso is a method of linear regression analysis that finds sparse parameters in terms of both feature groups and individual features. Block Coordinate Descent is a standard approach to obtain the parameters of Sparse Group Lasso, and iteratively updates the parameters for each parameter group. However, as an update of only one parameter group depends on all the parameter groups or data points, the computation cost is high when the number of the parameters or data points is large. This paper proposes a fast Block Coordinate Descent for Sparse Group Lasso. It efficiently skips the updates of the groups whose parameters must be zeros by using the parameters in one group. In addition, it preferentially updates parameters in a candidate group set, which contains groups whose parameters must not be zeros. Theoretically, our approach guarantees the same results as the original Block Coordinate Descent. Experiments show that our algorithm enhances the efficiency of the original algorithm without any loss of accuracy.

Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable models for structure-activity relationship (SAR) modeling for compound property prediction faces many challenges, such as the limited number of compound-protein interaction activity data for specific protein targets, and plenty of subtle changes in molecular configuration sites significantly affecting molecular properties. We exploit pairs of molecules with activity cliffs that share scaffolds but differ at substituent sites, characterized by large potency differences for specific protein targets. We propose a framework by implementing graph neural networks (GNNs) to leverage property and structure information from activity cliff pairs to predict compound-protein affinity (i.e., half maximal inhibitory concentration, IC50). To enhance model performance and explainability, we train GNNs with structure-aware loss functions using group lasso and sparse group lasso regularizations, which prune and highlight molecular subgraphs relevant to activity differences. We applied this framework to activity cliff data of molecules targeting three proto-oncogene tyrosine-protein kinase Src proteins (PDB IDs: 1O42, 2H8H, 4MXO). Our approach improved property prediction by integrating common and uncommon node information with sparse group lasso, as reflected in reduced root mean squared error (RMSE) and improved Pearson's correlation coefficient (PCC). Applying regularizations also enhances feature attribution for GNN by boosting graph-level global direction scores and improving atom-level coloring accuracy. These advances strengthen model interpretability in drug discovery pipelines, particularly for identifying critical molecular substructures in lead optimization.

Therefore, when used as a per-processing step in sparse group lasso problem to reduce its scale, the computational complexity of the optimization problem can be reduced significantly without sacrificing the accuracy of the model.

Sparse Group Lasso is a method of linear regression analysis that finds sparse parameters in terms of both feature groups and individual features.

Sparse Group Lasso is a method of linear regression analysis that finds sparse parameters in terms of both feature groups and individual features. Block Coordinate Descent is a standard approach to obtain the parameters of Sparse Group Lasso, and iteratively updates the parameters for each parameter group. However, as an update of only one parameter group depends on all the parameter groups or data points, the computation cost is high when the number of the parameters or data points is large. This paper proposes a fast Block Coordinate Descent for Sparse Group Lasso. It efficiently skips the updates of the groups whose parameters must be zeros by using the parameters in one group.

We consider (nonparametric) sparse additive models (SpAM) for classification. The design of a SpAM classifier is based on minimizing the logistic loss with a sparse group Lasso/Slope-type penalties on the coefficients of univariate additive components' expansions in orthonormal series (e.g., Fourier or wavelets). The resulting classifier is inherently adaptive to the unknown sparsity and smoothness. We show that under certain sparse group restricted eigenvalue condition it is nearly-minimax (up to log-factors) simultaneously across the entire range of analytic, Sobolev and Besov classes. The performance of the proposed classifier is illustrated on a simulated and a real-data examples.

When fitting statistical models, some predictors are often found to be correlated with each other, and functioning together. Many group variable selection methods are developed to select the groups of predictors that are closely related to the continuous or categorical response. These existing methods usually assume the group structures are well known. For example, variables with similar practical meaning, or dummy variables created by categorical data. However, in practice, it is impractical to know the exact group structure, especially when the variable dimensional is large. As a result, the group variable selection results may be selected. To solve the challenge, we propose a two-stage approach that combines a variable clustering stage and a group variable stage for the group variable selection problem. The variable clustering stage uses information from the data to find a group structure, which improves the performance of the existing group variable selection methods. For ultrahigh dimensional data, where the predictors are much larger than observations, we incorporated a variable screening method in the first stage and shows the advantages of such an approach. In this article, we compared and discussed the performance of four existing group variable selection methods under different simulation models, with and without the variable clustering stage. The two-stage method shows a better performance, in terms of the prediction accuracy, as well as in the accuracy to select active predictors. An athlete's data is also used to show the advantages of the proposed method.

In this paper, we investigate the adversarial robustness of feature selection based on the $\ell_1$ regularized linear regression model, namely LASSO. In the considered model, there is a malicious adversary who can observe the whole dataset, and then will carefully modify the response values or the feature matrix in order to manipulate the selected features. We formulate the modification strategy of the adversary as a bi-level optimization problem. Due to the difficulty of the non-differentiability of the $\ell_1$ norm at the zero point, we reformulate the $\ell_1$ norm regularizer as linear inequality constraints. We employ the interior-point method to solve this reformulated LASSO problem and obtain the gradient information. Then we use the projected gradient descent method to design the modification strategy. In addition, We demonstrate that this method can be extended to other $\ell_1$ based feature selection methods, such as group LASSO and sparse group LASSO. Numerical examples with synthetic and real data illustrate that our method is efficient and effective.

Sparse Group Lasso is a method of linear regression analysis that finds sparse parameters in terms of both feature groups and individual features. Block Coordinate Descent is a standard approach to obtain the parameters of Sparse Group Lasso, and iteratively updates the parameters for each parameter group. However, as an update of only one parameter group depends on all the parameter groups or data points, the computation cost is high when the number of the parameters or data points is large. This paper proposes a fast Block Coordinate Descent for Sparse Group Lasso. It efficiently skips the updates of the groups whose parameters must be zeros by using the parameters in one group. In addition, it preferentially updates parameters in a candidate group set, which contains groups whose parameters must not be zeros.

In this paper, we study sparse group Lasso for high-dimensional double sparse linear regression, where the parameter of interest is simultaneously element-wise and group-wise sparse. This problem is an important instance of the simultaneously structured model -- an actively studied topic in statistics and machine learning. In the noiseless case, we provide matching upper and lower bounds on sample complexity for the exact recovery of sparse vectors and for stable estimation of approximately sparse vectors, respectively. In the noisy case, we develop upper and matching minimax lower bounds for estimation error. We also consider the debiased sparse group Lasso and investigate its asymptotic property for the purpose of statistical inference. Finally, numerical studies are provided to support the theoretical results.