Bayesian Optimization (BO) has shown significant success in tackling expensive low-dimensional black-box optimization problems. Many optimization problems of interest are high-dimensional, and scaling BO to such settings remains an important challenge. In this paper, we consider generalized additive models in which low-dimensional functions with overlapping subsets of variables are composed to model a high-dimensional target function. Our goal is to lower the computational resources required and facilitate faster model learning by reducing the model complexity while retaining the sample-efficiency of existing methods. Specifically, we constrain the underlying dependency graphs to tree structures in order to facilitate both the structure learning and optimization of the acquisition function. For the former, we propose a hybrid graph learning algorithm based on Gibbs sampling and mutation. In addition, we propose a novel zooming-based algorithm that permits generalized additive models to be employed more efficiently in the case of continuous domains. We demonstrate and discuss the efficacy of our approach via a range of experiments on synthetic functions and real-world datasets.
Non-parametric, additive models are able to capture complex data dependencies in a flexible, yet interpretable way. However, choosing the format of the additive components often requires non-trivial data exploration. Here, as an alternative, we propose PrAda-net, a one-hidden-layer neural network, trained with proximal gradient descent and adaptive lasso. PrAda-net automatically adjusts the size and architecture of the neural network to reflect the complexity and structure of the data. The compact network obtained by PrAda-net can be translated to additive model components, making it suitable for non-parametric statistical modelling with automatic model selection. We demonstrate PrAda-net on simulated data, where wecompare the test error performance, variable importance and variable subset identification properties of PrAda-net to other lasso-based regularization approaches for neural networks. We also apply PrAda-net to the massive U.K. black smoke data set, to demonstrate how PrAda-net can be used to model complex and heterogeneous data with spatial and temporal components. In contrast to classical, statistical non-parametric approaches, PrAda-net requires no preliminary modeling to select the functional forms of the additive components, yet still results in an interpretable model representation.
Many works on inverse problems in the imaging sciences consider regularization via one or more penalty functions or constraint sets. When the models/images are not easily described using one or a few penalty functions/constraints, additive model descriptions for regularization lead to better imaging results. These include cartoon-texture decomposition, morphological component analysis, and robust principal component analysis; methods that typically rely on penalty functions. We propose a regularization framework, based on the Minkowski set, that merges the strengths of additive models and constrained formulations. We generalize the Minkowski set, such that the model parameters are the sum of two components, each of which is constrained to an intersection of sets. Furthermore, the sum of the components is also an element of another intersection of sets. These generalizations allow us to include multiple pieces of prior knowledge on each of the components, as well as on the sum of components, which is necessary to ensure physical feasibility of partial-differential-equation based parameters estimation problems. We derive the projection operation onto the generalized Minkowski sets and construct an algorithm based on the alternating direction method of multipliers. We illustrate how we benefit from using more prior knowledge in the form of the generalized Minkowski set using seismic waveform inversion and video background-anomaly separation.
This paper integrates deep neural networks (DNNs) into structural economic models to increase flexibility and capture rich heterogeneity while preserving interpretability. Economic structure and machine learning are complements in empirical modeling, not substitutes: DNNs provide the capacity to learn complex, non-linear heterogeneity patterns, while the structural model ensures the estimates remain interpretable and suitable for decision making and policy analysis. We start with a standard parametric structural model and then enrich its parameters into fully flexible functions of observables, which are estimated using a particular DNN architecture whose structure reflects the economic model. We illustrate our framework by studying demand estimation in consumer choice. We show that by enriching a standard demand model we can capture rich heterogeneity, and further, exploit this heterogeneity to create a personalized pricing strategy. This type of optimization is not possible without economic structure, but cannot be heterogeneous without machine learning. Finally, we provide theoretical justification of each step in our proposed methodology. We first establish non-asymptotic bounds and convergence rates of our structural deep learning approach. Next, a novel and quite general influence function calculation allows for feasible inference via double machine learning in a wide variety of contexts. These results may be of interest in many other contexts, as they generalize prior work.
A method for the local and global interpretation of a black-box model on the basis of the well-known generalized additive models is proposed. It can be viewed as an extension or a modification of the algorithm using the neural additive model. The method is based on using an ensemble of gradient boosting machines (GBMs) such that each GBM is learned on a single feature and produces a shape function of the feature. The ensemble is composed as a weighted sum of separate GBMs resulting a weighted sum of shape functions which form the generalized additive model. GBMs are built in parallel using randomized decision trees of depth 1, which provide a very simple architecture. Weights of GBMs as well as features are computed in each iteration of boosting by using the Lasso method and then updated by means of a specific smoothing procedure. In contrast to the neural additive model, the method provides weights of features in the explicit form, and it is simply trained. A lot of numerical experiments with an algorithm implementing the proposed method on synthetic and real datasets demonstrate its efficiency and properties for local and global interpretation.
Generalized additive models (GAMs) have become a leading modelclass for interpretable machine learning. However, there are many algorithms for training GAMs, and these can learn different or even contradictory models, while being equally accurate. Which GAM should we trust? In this paper, we quantitatively and qualitatively investigate a variety of GAM algorithms on real and simulated datasets. We find that GAMs with high feature sparsity (only using afew variables to make predictions) can miss patterns in the data and be unfair to rare subpopulations. Our results suggest that inductive bias plays a crucial role in what interpretable models learn and that tree-based GAMs represent the best balance of sparsity, fidelity and accuracy and thus appear to be the most trustworthy GAM.
Deep neural networks (DNNs) are powerful black-box predictors that have achieved impressive performance on a wide variety of tasks. However, their accuracy comes at the cost of intelligibility: it is usually unclear how they make their decisions. This hinders their applicability to high stakes decision-making domains such as healthcare. We propose Neural Additive Models (NAMs) which combine some of the expressivity of DNNs with the inherent intelligibility of generalized additive models. NAMs learn a linear combination of neural networks that each attend to a single input feature. These networks are trained jointly and can learn arbitrarily complex relationships between their input feature and the output. Our experiments on regression and classification datasets show that NAMs are more accurate than widely used intelligible models such as logistic regression and shallow decision trees. They perform similarly to existing state-of-the-art generalized additive models in accuracy, but are more flexible because they are based on neural nets instead of boosted trees. To demonstrate this, we show how NAMs can be used for multitask learning on synthetic data and on the COMPAS recidivism data due to their composability, and demonstrate that the differentiability of NAMs allows them to train more complex interpretable models for COVID-19.
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.
Combining additive models and neural networks allows to broaden the scope of statistical regression and extend deep learning-based approaches by interpretable structured additive predictors at the same time. Existing attempts uniting the two modeling approaches are, however, limited to very specific combinations and, more importantly, involve an identifiability issue. As a consequence, interpretability and stable estimation are typically lost. We propose a general framework to combine structured regression models and deep neural networks into a unifying network architecture. To overcome the inherent identifiability issues between different model parts, we construct an orthogonalization cell that projects the deep neural network into the orthogonal complement of the statistical model predictor. This enables proper estimation of structured model parts and thereby interpretability. We demonstrate the framework's efficacy in numerical experiments and illustrate its special merits in benchmarks and real-world applications.
Federated learning is the centralized training of statistical models from decentralized data on mobile devices while preserving the privacy of each device. We present a robust aggregation approach to make federated learning robust to settings when a fraction of the devices may be sending corrupted updates to the server. The approach relies on a robust aggregation oracle based on the geometric median, which returns a robust aggregate using a constant number of iterations of a regular non-robust averaging oracle. The robust aggregation oracle is privacy-preserving, similar to the non-robust secure average oracle it builds upon. We establish its convergence for least squares estimation of additive models. We provide experimental results with linear models and deep networks for three tasks in computer vision and natural language processing. The robust aggregation approach is agnostic to the level of corruption; it outperforms the classical aggregation approach in terms of robustness when the level of corruption is high, while being competitive in the regime of low corruption. Two variants, a faster one with one-step robust aggregation and another one with on-device personalization, round off the paper.
We propose a procedure for assigning a relevance measure to each explanatory variable in a complex predictive model. We assume that we have a training set to fit the model and a test set to check the out of sample performance. First, the individual relevance of each variable is computed by comparing the predictions in the test set, given by the model that includes all the variables with those of another model in which the variable of interest is substituted by its ghost variable, defined as the prediction of this variable by using the rest of explanatory variables. Second, we check the joint effects among the variables by using the eigenvalues of a relevance matrix that is the covariance matrix of the vectors of individual effects. It is shown that in simple models, as linear or additive models, the proposed measures are related to standard measures of significance of the variables and in neural networks models (and in other algorithmic prediction models) the procedure provides information about the joint and individual effects of the variables that is not usually available by other methods. The procedure is illustrated with simulated examples and the analysis of a large real data set.
Models which estimate main effects of individual variables alongside interaction effects have an identifiability challenge: effects can be freely moved between main effects and interaction effects without changing the model prediction. This is a critical problem for interpretability because it permits "contradictory" models to represent the same function. To solve this problem, we propose pure interaction effects: variance in the outcome which cannot be represented by any smaller subset of features. This definition has an equivalence with the Functional ANOVA decomposition. To compute this decomposition, we present a fast, exact algorithm that transforms any piecewise-constant function (such as a tree-based model) into a purified, canonical representation. We apply this algorithm to Generalized Additive Models with interactions trained on several datasets and show large disparity, including contradictions, between the effects before and after purification. These results underscore the need to specify data distributions and ensure identifiability before interpreting model parameters.
InterpretML is an open-source Python package which exposes machine learning interpretability algorithms to practitioners and researchers. InterpretML exposes two types of interpretability - glassbox models, which are machine learning models designed for interpretability (ex: linear models, rule lists, generalized additive models), and blackbox explainability techniques for explaining existing systems (ex: Partial Dependence, LIME). The package enables practitioners to easily compare interpretability algorithms by exposing multiple methods under a unified API, and by having a built-in, extensible visualization platform. InterpretML also includes the first implementation of the Explainable Boosting Machine, a powerful, interpretable, glassbox model that can be as accurate as many blackbox models. The MIT licensed source code can be downloaded from github.com/microsoft/interpret.
Grounding is crucial for natural language understanding. An important subtask is to understand modified color expressions, such as 'dirty blue'. We present a model of color modifiers that, compared with previous additive models in RGB space, learns more complex transformations. In addition, we present a model that operates in the HSV color space. We show that certain adjectives are better modeled in that space. To account for all modifiers, we train a hard ensemble model that selects a color space depending on the modifier color pair. Experimental results show significant and consistent improvements compared to the state-of-the-art baseline model.
Logistic regression (LR) is widely used in clinical prediction because it is simple to deploy and easy to interpret. Nevertheless, being a linear model, LR has limited expressive capability and often has unsatisfactory performance. Generalized additive models (GAMs) extend the linear model with transformations of input features, though feature interaction is not allowed for all GAM variants. In this paper, we propose a factored generalized additive model (F-GAM) to preserve the model interpretability for targeted features while allowing a rich model for interaction with features fixed within the individual. We evaluate F-GAM on prediction of two targets, postoperative acute kidney injury and acute respiratory failure, from a single-center database. We find superior model performance of F-GAM in terms of AUPRC and AUROC compared to several other GAM implementations, random forests, support vector machine, and a deep neural network. We find that the model interpretability is good with results with high face validity.
Explainable Artificial Intelligence (XAI)has received a great deal of attention recently. Explainability is being presented as a remedy for the distrust of complex and opaque models. Model agnostic methods such as LIME, SHAP, or Break Down promise instance-level interpretability for any complex machine learning model. But how faithful are these additive explanations? Can we rely on additive explanations for non-additive models? In this paper, we (1) examine the behavior of the most popular instance-level explanations under the presence of interactions, (2) introduce a new method that detects interactions for instance-level explanations, (3) perform a large scale benchmark to see how frequently additive explanations may be misleading.
Generalized additive models (GAMs) are favored in many regression and binary classification problems because they are able to fit complex, nonlinear functions while still remaining interpretable. In the first part of this paper, we generalize a state-of-the-art GAM learning algorithm based on boosted trees to the multiclass setting, and show that this multiclass algorithm outperforms existing GAM learning algorithms and sometimes matches the performance of full complexity models such as gradient boosted trees. In the second part, we turn our attention to the interpretability of GAMs in the multiclass setting. Surprisingly, the natural interpretability of GAMs breaks down when there are more than two classes. Naive interpretation of multiclass GAMs can lead to false conclusions. Inspired by binary GAMs, we identify two axioms that any additive model must satisfy in order to not be visually misleading. We then develop a technique called Additive Post-Processing for Interpretability (API), that provably transforms a pre-trained additive model to satisfy the interpretability axioms without sacrificing accuracy. The technique works not just on models trained with our learning algorithm, but on any multiclass additive model, including multiclass linear and logistic regression. We demonstrate the effectiveness of API on a 12-class infant mortality dataset.
Gaussian process models are flexible, Bayesian non-parametric approaches to regression. Properties of multivariate Gaussians mean that they can be combined linearly in the manner of additive models and via a link function (like in generalized linear models) to handle non-Gaussian data. However, the link function formalism is restrictive, link functions are always invertible and must convert a parameter of interest to a linear combination of the underlying processes. There are many likelihoods and models where a non-linear combination is more appropriate. We term these more general models Chained Gaussian Processes: the transformation of the GPs to the likelihood parameters will not generally be invertible, and that implies that linearisation would only be possible with multiple (localized) links, i.e. a chain. We develop an approximate inference procedure for Chained GPs that is scalable and applicable to any factorized likelihood. We demonstrate the approximation on a range of likelihood functions.
High dimensional nonparametric regression is an inherently difficult problem with known lower bounds depending exponentially in dimension. A popular strategy to alleviate this curse of dimensionality has been to use additive models of \emph{first order}, which model the regression function as a sum of independent functions on each dimension. Though useful in controlling the variance of the estimate, such models are often too restrictive in practical settings. Between non-additive models which often have large variance and first order additive models which have large bias, there has been little work to exploit the trade-off in the middle via additive models of intermediate order. In this work, we propose SALSA, which bridges this gap by allowing interactions between variables, but controls model capacity by limiting the order of interactions. SALSA minimises the residual sum of squares with squared RKHS norm penalties. Algorithmically, it can be viewed as Kernel Ridge Regression with an additive kernel. When the regression function is additive, the excess risk is only polynomial in dimension. Using the Girard-Newton formulae, we efficiently sum over a combinatorial number of terms in the additive expansion. Via a comparison on $15$ real datasets, we show that our method is competitive against $21$ other alternatives.
We present a new algorithm for boosting generalized additive models for location, scale and shape (GAMLSS) that allows to incorporate stability selection, an increasingly popular way to obtain stable sets of covariates while controlling the per-family error rate (PFER). The model is fitted repeatedly to subsampled data and variables with high selection frequencies are extracted. To apply stability selection to boosted GAMLSS, we develop a new "noncyclical" fitting algorithm that incorporates an additional selection step of the best-fitting distribution parameter in each iteration. This new algorithms has the additional advantage that optimizing the tuning parameters of boosting is reduced from a multi-dimensional to a one-dimensional problem with vastly decreased complexity. The performance of the novel algorithm is evaluated in an extensive simulation study. We apply this new algorithm to a study to estimate abundance of common eider in Massachusetts, USA, featuring excess zeros, overdispersion, non-linearity and spatio-temporal structures. Eider abundance is estimated via boosted GAMLSS, allowing both mean and overdispersion to be regressed on covariates. Stability selection is used to obtain a sparse set of stable predictors.