Aijun Zhang

Shijie Cui, Agus Sudjianto, Aijun Zhang et al.

Gradient-boosted decision trees (GBDT) are widely used and highly effective machine learning approach for tabular data modeling. However, their complex structure may lead to low robustness against small covariate perturbation in unseen data. In this study, we apply one-hot encoding to convert a GBDT model into a linear framework, through encoding of each tree leaf to one dummy variable. This allows for the use of linear regression techniques, plus a novel risk decomposition for assessing the robustness of a GBDT model against covariate perturbations. We propose to enhance the robustness of GBDT models by refitting their linear regression forms with $L_1$ or $L_2$ regularization. Theoretical results are obtained about the effect of regularization on the model performance and robustness. It is demonstrated through numerical experiments that the proposed regularization approach can enhance the robustness of the one-hot-encoded GBDT models.

Agus Sudjianto, Aijun Zhang, Zebin Yang et al.

PiML (read $π$-ML, /`pai`em`el/) is an integrated and open-access Python toolbox for interpretable machine learning model development and model diagnostics. It is designed with machine learning workflows in both low-code and high-code modes, including data pipeline, model training and tuning, model interpretation and explanation, and model diagnostics and comparison. The toolbox supports a growing list of interpretable models (e.g. GAM, GAMI-Net, XGB1/XGB2) with inherent local and/or global interpretability. It also supports model-agnostic explainability tools (e.g. PFI, PDP, LIME, SHAP) and a powerful suite of model-agnostic diagnostics (e.g. weakness, reliability, robustness, resilience, fairness). Integration of PiML models and tests to existing MLOps platforms for quality assurance are enabled by flexible high-code APIs. Furthermore, PiML toolbox comes with a comprehensive user guide and hands-on examples, including the applications for model development and validation in banking. The project is available at https://github.com/SelfExplainML/PiML-Toolbox.

Agus Sudjianto, Aijun Zhang, Srinivas Neppalli et al.

This paper introduces a comprehensive framework for the evaluation and validation of generative language models (GLMs), with a focus on Retrieval-Augmented Generation (RAG) systems deployed in high-stakes domains such as banking. GLM evaluation is challenging due to open-ended outputs and subjective quality assessments. Leveraging the structured nature of RAG systems, where generated responses are grounded in a predefined document collection, we propose the Human-Calibrated Automated Testing (HCAT) framework. HCAT integrates a) automated test generation using stratified sampling, b) embedding-based metrics for explainable assessment of functionality, risk and safety attributes, and c) a two-stage calibration approach that aligns machine-generated evaluations with human judgments through probability calibration and conformal prediction. In addition, the framework includes robustness testing to evaluate model performance against adversarial, out-of-distribution, and varied input conditions, as well as targeted weakness identification using marginal and bivariate analysis to pinpoint specific areas for improvement. This human-calibrated, multi-layered evaluation framework offers a scalable, transparent, and interpretable approach to GLM assessment, providing a practical and reliable solution for deploying GLMs in applications where accuracy, transparency, and regulatory compliance are paramount.

Andrew Pangia, Agus Sudjianto, Aijun Zhang et al.

Fair lending practices and model interpretability are crucial concerns in the financial industry, especially given the increasing use of complex machine learning models. In response to the Consumer Financial Protection Bureau's (CFPB) requirement to protect consumers against unlawful discrimination, we introduce LDA-XGB1, a novel less discriminatory alternative (LDA) machine learning model for fair and interpretable binary classification. LDA-XGB1 is developed through biobjective optimization that balances accuracy and fairness, with both objectives formulated using binning and information value. It leverages the predictive power and computational efficiency of XGBoost while ensuring inherent model interpretability, including the enforcement of monotonic constraints. We evaluate LDA-XGB1 on two datasets: SimuCredit, a simulated credit approval dataset, and COMPAS, a real-world recidivism prediction dataset. Our results demonstrate that LDA-XGB1 achieves an effective balance between predictive accuracy, fairness, and interpretability, often outperforming traditional fair lending models. This approach equips financial institutions with a powerful tool to meet regulatory requirements for fair lending while maintaining the advantages of advanced machine learning techniques.

Zebin Yang, Agus Sudjianto, Xiaoming Li et al.

Tree ensemble models like random forests and gradient boosting machines are widely used in machine learning due to their excellent predictive performance. However, a high-performance ensemble consisting of a large number of decision trees lacks sufficient transparency and explainability. In this paper, we demonstrate that when shallow decision trees are used as base learners, the ensemble learning algorithms can not only become inherently interpretable subject to an equivalent representation as the generalized additive models but also sometimes lead to better generalization performance. First, an interpretation algorithm is developed that converts the tree ensemble into the functional ANOVA representation with inherent interpretability. Second, two strategies are proposed to further enhance the model interpretability, i.e., by adding constraints in the model training stage and post-hoc effect pruning. Experiments on simulations and real-world datasets show that our proposed methods offer a better trade-off between model interpretation and predictive performance, compared with its counterpart benchmarks.

Linwei Hu, Vijayan N. Nair, Agus Sudjianto et al.

In the early days of machine learning (ML), the emphasis was on developing complex algorithms to achieve best predictive performance. To understand and explain the model results, one had to rely on post hoc explainability techniques, which are known to have limitations. Recently, with the recognition that interpretability is just as important, researchers are compromising on small increases in predictive performance to develop algorithms that are inherently interpretable. While doing so, the ML community has rediscovered the use of low-order functional ANOVA (fANOVA) models that have been known in the statistical literature for some time. This paper starts with a description of challenges with post hoc explainability and reviews the fANOVA framework with a focus on main effects and second-order interactions. This is followed by an overview of two recently developed techniques: Explainable Boosting Machines or EBM (Lou et al., 2013) and GAMI-Net (Yang et al., 2021b). The paper proposes a new algorithm, called GAMI-Lin-T, that also uses trees like EBM, but it does linear fits instead of piecewise constants within the partitions. There are many other differences, including the development of a new interaction filtering algorithm. Finally, the paper uses simulated and real datasets to compare selected ML algorithms. The results show that GAMI-Lin-T and GAMI-Net have comparable performances, and both are generally better than EBM.

Shaojie Xu, Joel Vaughan, Jie Chen et al.

Although neural networks (NNs) with ReLU activation functions have found success in a wide range of applications, their adoption in risk-sensitive settings has been limited by the concerns on robustness and interpretability. Previous works to examine robustness and to improve interpretability partially exploited the piecewise linear function form of ReLU NNs. In this paper, we explore the unique topological structure that ReLU NNs create in the input space, identifying the adjacency among the partitioned local polytopes and developing a traversing algorithm based on this adjacency. Our polytope traversing algorithm can be adapted to verify a wide range of network properties related to robustness and interpretability, providing an unified approach to examine the network behavior. As the traversing algorithm explicitly visits all local polytopes, it returns a clear and full picture of the network behavior within the traversed region. The time and space complexity of the traversing algorithm is determined by the number of a ReLU NN's partitioning hyperplanes passing through the traversing region.

Agus Sudjianto, Aijun Zhang

Interpretable machine learning (IML) becomes increasingly important in highly regulated industry sectors related to the health and safety or fundamental rights of human beings. In general, the inherently IML models should be adopted because of their transparency and explainability, while black-box models with model-agnostic explainability can be more difficult to defend under regulatory scrutiny. For assessing inherent interpretability of a machine learning model, we propose a qualitative template based on feature effects and model architecture constraints. It provides the design principles for high-performance IML model development, with examples given by reviewing our recent works on ExNN, GAMI-Net, SIMTree, and the Aletheia toolkit for local linear interpretability of deep ReLU networks. We further demonstrate how to design an interpretable ReLU DNN model with evaluation of conceptual soundness for a real case study of predicting credit default in home lending. We hope that this work will provide a practical guide of developing inherently IML models in high risk applications in banking industry, as well as other sectors.

Yifeng Guo, Yu Su, Zebin Yang et al.

In recent years, the field of recommendation systems has attracted increasing attention to developing predictive models that provide explanations of why an item is recommended to a user. The explanations can be either obtained by post-hoc diagnostics after fitting a relatively complex model or embedded into an intrinsically interpretable model. In this paper, we propose the explainable recommendation systems based on a generalized additive model with manifest and latent interactions (GAMMLI). This model architecture is intrinsically interpretable, as it additively consists of the user and item main effects, the manifest user-item interactions based on observed features, and the latent interaction effects from residuals. Unlike conventional collaborative filtering methods, the group effect of users and items are considered in GAMMLI. It is beneficial for enhancing the model interpretability, and can also facilitate the cold-start recommendation problem. A new Python package GAMMLI is developed for efficient model training and visualized interpretation of the results. By numerical experiments based on simulation data and real-world cases, the proposed method is shown to have advantages in both predictive performance and explainable recommendation.

Agus Sudjianto, William Knauth, Rahul Singh et al.

The deep neural networks (DNNs) have achieved great success in learning complex patterns with strong predictive power, but they are often thought of as "black box" models without a sufficient level of transparency and interpretability. It is important to demystify the DNNs with rigorous mathematics and practical tools, especially when they are used for mission-critical applications. This paper aims to unwrap the black box of deep ReLU networks through local linear representation, which utilizes the activation pattern and disentangles the complex network into an equivalent set of local linear models (LLMs). We develop a convenient LLM-based toolkit for interpretability, diagnostics, and simplification of a pre-trained deep ReLU network. We propose the local linear profile plot and other visualization methods for interpretation and diagnostics, and an effective merging strategy for network simplification. The proposed methods are demonstrated by simulation examples, benchmark datasets, and a real case study in home lending credit risk assessment.

Zebin Yang, Aijun Zhang

Hyperparameter optimization (HPO) plays a central role in the automated machine learning (AutoML). It is a challenging task as the response surfaces of hyperparameters are generally unknown, hence essentially a global optimization problem. This paper reformulates HPO as a computer experiment and proposes a novel sequential uniform design (SeqUD) strategy with three-fold advantages: a) the hyperparameter space is adaptively explored with evenly spread design points, without the need of expensive meta-modeling and acquisition optimization; b) the batch-by-batch design points are sequentially generated with parallel processing support; c) a new augmented uniform design algorithm is developed for the efficient real-time generation of follow-up design points. Extensive experiments are conducted on both global optimization tasks and HPO applications. The numerical results show that the proposed SeqUD strategy outperforms benchmark HPO methods, and it can be therefore a promising and competitive alternative to existing AutoML tools.

Kun Kuang, Hengtao Zhang, Fei Wu et al.

In machine learning, it is commonly assumed that training and test data share the same population distribution. However, this assumption is often violated in practice because the sample selection bias may induce the distribution shift from training data to test data. Such a model-agnostic distribution shift usually leads to prediction instability across unknown test data. In this paper, we propose a novel balance-subsampled stable prediction (BSSP) algorithm based on the theory of fractional factorial design. It isolates the clear effect of each predictor from the confounding variables. A design-theoretic analysis shows that the proposed method can reduce the confounding effects among predictors induced by the distribution shift, hence improve both the accuracy of parameter estimation and prediction stability. Numerical experiments on both synthetic and real-world data sets demonstrate that our BSSP algorithm significantly outperforms the baseline methods for stable prediction across unknown test data.

Zebin Yang, Hengtao Zhang, Agus Sudjianto et al.

Network initialization is the first and critical step for training neural networks. In this paper, we propose a novel network initialization scheme based on the celebrated Stein's identity. By viewing multi-layer feedforward neural networks as cascades of multi-index models, the projection weights to the first hidden layer are initialized using eigenvectors of the cross-moment matrix between the input's second-order score function and the response. The input data is then forward propagated to the next layer and such a procedure can be repeated until all the hidden layers are initialized. Finally, the weights for the output layer are initialized by generalized linear modeling. Such a proposed SteinGLM method is shown through extensive numerical results to be much faster and more accurate than other popular methods commonly used for training neural networks.

Zebin Yang, Aijun Zhang, Agus Sudjianto

The lack of interpretability is an inevitable problem when using neural network models in real applications. In this paper, an explainable neural network based on generalized additive models with structured interactions (GAMI-Net) is proposed to pursue a good balance between prediction accuracy and model interpretability. GAMI-Net is a disentangled feedforward network with multiple additive subnetworks; each subnetwork consists of multiple hidden layers and is designed for capturing one main effect or one pairwise interaction. Three interpretability aspects are further considered, including a) sparsity, to select the most significant effects for parsimonious representations; b) heredity, a pairwise interaction could only be included when at least one of its parent main effects exists; and c) marginal clarity, to make main effects and pairwise interactions mutually distinguishable. An adaptive training algorithm is developed, where main effects are first trained and then pairwise interactions are fitted to the residuals. Numerical experiments on both synthetic functions and real-world datasets show that the proposed model enjoys superior interpretability and it maintains competitive prediction accuracy in comparison to the explainable boosting machine and other classic machine learning models.

Aijun Zhang, Hengtao Zhang, Guosheng Yin

Iterative Hessian sketch (IHS) is an effective sketching method for modeling large-scale data. It was originally proposed by Pilanci and Wainwright (2016; JMLR) based on randomized sketching matrices. However, it is computationally intensive due to the iterative sketch process. In this paper, we analyze the IHS algorithm under the unconstrained least squares problem setting, then propose a deterministic approach for improving IHS via A-optimal subsampling. Our contributions are three-fold: (1) a good initial estimator based on the A-optimal design is suggested; (2) a novel ridged preconditioner is developed for repeated sketching; and (3) an exact line search method is proposed for determining the optimal step length adaptively. Extensive experimental results demonstrate that our proposed A-optimal IHS algorithm outperforms the existing accelerated IHS methods.

Zebin Yang, Aijun Zhang, Agus Sudjianto

Prediction accuracy and model explainability are the two most important objectives when developing machine learning algorithms to solve real-world problems. The neural networks are known to possess good prediction performance, but lack of sufficient model interpretability. In this paper, we propose to enhance the explainability of neural networks through the following architecture constraints: a) sparse additive subnetworks; b) projection pursuit with orthogonality constraint; and c) smooth function approximation. It leads to an explainable neural network (xNN) with the superior balance between prediction performance and model interpretability. We derive the necessary and sufficient identifiability conditions for the proposed xNN model. The multiple parameters are simultaneously estimated by a modified mini-batch gradient descent method based on the backpropagation algorithm for calculating the derivatives and the Cayley transform for preserving the projection orthogonality. Through simulation study under six different scenarios, we compare the proposed method to several benchmarks including least absolute shrinkage and selection operator, support vector machine, random forest, extreme learning machine, and multi-layer perceptron. It is shown that the proposed xNN model keeps the flexibility of pursuing high prediction accuracy while attaining improved interpretability. Finally, a real data example is employed as a showcase application.