When using machine learning for fault detection, a common problem is the fact that most data sets are very unbalanced, with the minority class (a fault) being the interesting one. In this paper, we investigate the usage of Venn-Abers predictors, looking specifically at the effect on the minority class predictions. A key property of Venn-Abers predictors is that they output well-calibrated probability intervals. In the experiments, we apply Venn-Abers calibration to decision trees, random forests and XGBoost models, showing how both overconfident and underconfident models are corrected. In addition, the benefit of using the valid probability intervals produced by Venn-Abers for decision support is demonstrated. When using techniques producing opaque underlying models, e.g., random forest and XGBoost, each prediction will consist of not only the label, but also a valid probability interval, where the width is an indication of the confidence in the estimate. Adding Venn-Abers on top of a decision tree allows inspection and analysis of the model, to understand both the underlying relationship, and finding out in which parts of feature space that the model is accurate and/or confident.

The increased predictive power of machine learning models comes at the cost of increased complexity and loss of interpretability, particularly in comparison to parametric statistical models. This trade-off has led to the emergence of eXplainable AI (XAI) which provides methods, such as local explanations (LEs) and local variable attributions (LVAs), to shed light on how a model use predictors to arrive at a prediction. These provide a point estimate of the linear variable importance in the vicinity of a single observation. However, LVAs tend not to effectively handle association between predictors. To understand how the interaction between predictors affects the variable importance estimate, we can convert LVAs into linear projections and use the radial tour. This is also useful for learning how a model has made a mistake, or the effect of outliers, or the clustering of observations. The approach is illustrated with examples from categorical (penguin species, chocolate types) and quantitative (soccer/football salaries, house prices) response models. The methods are implemented in the R package cheem, available on CRAN.

One of the most popular ML algorithms, AdaBoost, can be derived from the dual of a relative entropy minimization problem subject to the fact that the positive weights on the examples sum to one. Essentially, harder examples receive higher probabilities. We generalize this setup to the recently introduced {\it tempered exponential measure}s (TEMs) where normalization is enforced on a specific power of the measure and not the measure itself. TEMs are indexed by a parameter $t$ and generalize exponential families ($t=1$). Our algorithm, $t$-AdaBoost, recovers AdaBoost~as a special case ($t=1$). We show that $t$-AdaBoost retains AdaBoost's celebrated exponential convergence rate when $t\in [0,1)$ while allowing a slight improvement of the rate's hidden constant compared to $t=1$. $t$-AdaBoost partially computes on a generalization of classical arithmetic over the reals and brings notable properties like guaranteed bounded leveraging coefficients for $t\in [0,1)$. From the loss that $t$-AdaBoost minimizes (a generalization of the exponential loss), we show how to derive a new family of {\it tempered} losses for the induction of domain-partitioning classifiers like decision trees. Crucially, strict properness is ensured for all while their boosting rates span the full known spectrum. Experiments using $t$-AdaBoost+trees display that significant leverage can be achieved by tuning $t$.

Fair representation learning (FRL) is a popular class of methods aiming to produce fair classifiers via data preprocessing. Recent regulatory directives stress the need for FRL methods that provide practical certificates, i.e., provable upper bounds on the unfairness of any downstream classifier trained on preprocessed data, which directly provides assurance in a practical scenario. Creating such FRL methods is an important challenge that remains unsolved. In this work, we address that challenge and introduce FARE (Fairness with Restricted Encoders), the first FRL method with practical fairness certificates. FARE is based on our key insight that restricting the representation space of the encoder enables the derivation of practical guarantees, while still permitting favorable accuracy-fairness tradeoffs for suitable instantiations, such as one we propose based on fair trees. To produce a practical certificate, we develop and apply a statistical procedure that computes a finite sample high-confidence upper bound on the unfairness of any downstream classifier trained on FARE embeddings. In our comprehensive experimental evaluation, we demonstrate that FARE produces practical certificates that are tight and often even comparable with purely empirical results obtained by prior methods, which establishes the practical value of our approach.

Random forests and, more generally, (decision\nobreakdash-)tree ensembles are widely used methods for classification and regression. Recent algorithmic advances allow to compute decision trees that are optimal for various measures such as their size or depth. We are not aware of such research for tree ensembles and aim to contribute to this area. Mainly, we provide two novel algorithms and corresponding lower bounds. First, we are able to carry over and substantially improve on tractability results for decision trees, obtaining a $(6\delta D S)^S \cdot poly$-time algorithm, where $S$ is the number of cuts in the tree ensemble, $D$ the largest domain size, and $\delta$ is the largest number of features in which two examples differ. To achieve this, we introduce the witness-tree technique which also seems promising for practice. Second, we show that dynamic programming, which has been successful for decision trees, may also be viable for tree ensembles, providing an $\ell^n \cdot poly$-time algorithm, where $\ell$ is the number of trees and $n$ the number of examples. Finally, we compare the number of cuts necessary to classify training data sets for decision trees and tree ensembles, showing that ensembles may need exponentially fewer cuts for increasing number of trees.

Recently there has been a growing body of research on decision-aware predictive modelling (see for example [5, 4, 15, 16, 18, 21, 25]). A traditional'predict, then optimize' framework treats the prediction estimation and decision optimization problem independently. As such, an'objective mismatch' [20] can occur whereby improved prediction accuracy does not result in improved decision accuracy. Conversely, the smart'predict, then optimize' (SPO) [15] framework optimizes prediction models in order to minimize the final downstream decision regret. To date, the SPO framework has been studied in a general setting for linear and decision tree regression models [15, 16]. In this paper we present dboost, a general purpose framework that combines the strength of gradient boosting with the SPO framework. Previous work [19] considers gradient boosting for integrated prediction and optimization problems but only considers a small subset of optimization problems with linear inequality constraints.

Random Forests are powerful ensemble learning algorithms widely used in various machine learning tasks. However, they have a tendency to overfit noisy or irrelevant features, which can result in decreased generalization performance. Post-hoc regularization techniques aim to mitigate this issue by modifying the structure of the learned ensemble after its training. Here, we propose Bayesian post-hoc regularization to leverage the reliable patterns captured by leaf nodes closer to the root, while potentially reducing the impact of more specific and potentially noisy leaf nodes deeper in the tree. This approach allows for a form of pruning that does not alter the general structure of the trees but rather adjusts the influence of leaf nodes based on their proximity to the root node. We have evaluated the performance of our method on various machine learning data sets. Our approach demonstrates competitive performance with the state-of-the-art methods and, in certain cases, surpasses them in terms of predictive accuracy and generalization.

Responsible use of machine learning requires models to be audited for undesirable properties. While a body of work has proposed using explanations for auditing, how to do so and why has remained relatively ill-understood. This work formalizes the role of explanations in auditing and investigates if and how model explanations can help audits. Specifically, we propose explanation-based algorithms for auditing linear classifiers and decision trees for feature sensitivity. Our results illustrate that Counterfactual explanations are extremely helpful for auditing. While Anchors and decision paths may not be as beneficial in the worst-case, in the average-case they do aid a lot.

This research paper investigates the effectiveness of simple linear models versus complex machine learning techniques in breast cancer diagnosis, emphasizing the importance of interpretability and computational efficiency in the medical domain. We focus on Logistic Regression (LR), Decision Trees (DT), and Support Vector Machines (SVM) and optimize their performance using the UCI Machine Learning Repository dataset. Our findings demonstrate that the simpler linear model, LR, outperforms the more complex DT and SVM techniques, with a test score mean of 97.28%, a standard deviation of 1.62%, and a computation time of 35.56 ms. In comparison, DT achieved a test score mean of 93.73%, and SVM had a test score mean of 96.44%. The superior performance of LR can be attributed to its simplicity and interpretability, which provide a clear understanding of the relationship between input features and the outcome. This is particularly valuable in the medical domain, where interpretability is crucial for decision-making. Moreover, the computational efficiency of LR offers advantages in terms of scalability and real-world applicability. The results of this study highlight the power of simplicity in the context of breast cancer diagnosis and suggest that simpler linear models like LR can be more effective, interpretable, and computationally efficient than their complex counterparts, making them a more suitable choice for medical applications.

The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is reached with an infinitely large basis set, i.e., in the limit of a complete basis set (CBS). Our aim in this work is to find a machine-learning model that extrapolates finite basis-size calculations to the CBS limit. We start with a data set of 63 binary solids investigated with two all-electron DFT codes, exciting and FHI-aims, which employ very different types of basis sets. A quantile-random-forest model is used to estimate the total-energy correction with respect to a fully converged calculation as a function of the basis-set size. The random-forest model achieves a symmetric mean absolute percentage error of lower than 25% for both codes and outperforms previous approaches in the literature. Our approach also provides prediction intervals, which quantify the uncertainty of the models' predictions.