We study the problem of detecting adverse drug events in electronic healthcare records. The challenge in this work is to aggregate heterogeneous data types involving diagnosis codes, drug codes, as well as lab measurements. An earlier framework proposed for the same problem demonstrated promising predictive performance for the random forest classifier by using only lab measurements as data features. We extend this framework, by additionally including diagnosis and drug prescription codes, concurrently. In addition, we employ a recursive feature selection mechanism on top, that extracts the top-k most important features. Our experimental evaluation on five medical datasets of adverse drug events and six different classifiers, suggests that the integration of these additional features provides substantial and statistically significant improvements in terms of AUC, while employing medically relevant features.

Since its inception in the 1980s, ID3 has become one of the most successful and widely used algorithms for learning decision trees. However, its theoretical properties remain poorly understood. In this work, we analyze the heuristic of growing a decision tree with ID3 for a limited number of iterations $t$ and given that nodes are split as in the case of exact information gain and probability computations. In several settings, we provide theoretical and empirical evidence that the TopDown variant of ID3, introduced by Kearns and Mansour (1996), produces trees with optimal or near-optimal test error among all trees with $t$ internal nodes. We prove optimality in the case of learning conjunctions under product distributions and learning read-once DNFs with 2 terms under the uniform distribition. Using efficient dynamic programming algorithms, we empirically show that TopDown generates trees that are near-optimal ($\sim \%1$ difference from optimal test error) in a large number of settings for learning read-once DNFs under product distributions.

This work demonstrates the execution of a novel process model for knowledge discovery and data mining for metabolomics (MeKDDaM). It aims to illustrate MeKDDaM process model applicability using four different real-world applications and to highlight its strengths and unique features. The demonstrated applications provide coverage for metabolite profiling, target analysis, and metabolic fingerprinting. The data analysed in these applications were captured by chromatographic separation and mass spectrometry technique (LC-MS), Fourier transform infrared spectroscopy (FT-IR), and nuclear magnetic resonance spectroscopy (NMR) and involve the analysis of plant, animal, and human samples. The process was executed using both data-driven and hypothesis-driven data mining approaches in order to perform various data mining goals and tasks by applying a number of data mining techniques. The applications were selected to achieve a range of analytical goals and research questions and to provide coverage for metabolite profiling, target analysis, and metabolic fingerprinting using datasets that were captured by NMR, LC-MS, and FT-IR using samples of a plant, animal, and human origin. The process was applied using an implementation environment which was created in order to provide a computer-aided realisation of the process model execution.

In the past years, many new explanation methods have been proposed to achieve interpretability of machine learning predictions. However, the utility of these methods in practical applications has not been researched extensively. In this paper we present the results of a human-grounded evaluation of SHAP, an explanation method that has been well-received in the XAI and related communities. In particular, we study whether this local model-agnostic explanation method can be useful for real human domain experts to assess the correctness of positive predictions, i.e. alerts generated by a classifier. We performed experimentation with three different groups of participants (159 in total), who had basic knowledge of explainable machine learning. We performed a qualitative analysis of recorded reflections of experiment participants performing alert processing with and without SHAP information. The results suggest that the SHAP explanations do impact the decision-making process, although the model's confidence score remains to be a leading source of evidence. We statistically test whether there is a significant difference in task utility metrics between tasks for which an explanation was available and tasks in which it was not provided. As opposed to common intuitions, we did not find a significant difference in alert processing performance when a SHAP explanation is available compared to when it is not.

Geodesic distance is the shortest path between two points in a Riemannian manifold. Manifold learning algorithms, such as Isomap, seek to learn a manifold that preserves geodesic distances. However, such methods operate on the ambient dimensionality, and are therefore fragile to noise dimensions. We developed an unsupervised random forest method (URerF) to approximately learn geodesic distances in linear and nonlinear manifolds with noise. URerF operates on low-dimensional sparse linear combinations of features, rather than the full observed dimensionality. To choose the optimal split in a computationally efficient fashion, we developed a fast Bayesian Information Criterion statistic for Gaussian mixture models. We introduce geodesic precision-recall curves which quantify performance relative to the true latent manifold. Empirical results on simulated and real data demonstrate that URerF is robust to high-dimensional noise, where as other methods, such as Isomap, UMAP, and FLANN, quickly deteriorate in such settings. In particular, URerF is able to estimate geodesic distances on a real connectome dataset better than other approaches.

In this paper, we introduce a novel method to generate interpretable regression function estimators. The idea is based on called data-dependent coverings. The aim is to extract from the data a covering of the feature space instead of a partition. The estimator predicts the empirical conditional expectation over the cells of the partitions generated from the coverings. Thus, such estimator has the same form as those issued from data-dependent partitioning algorithms. We give sufficient conditions to ensure the consistency, avoiding the sufficient condition of shrinkage of the cells that appears in the former literature. Doing so, we reduce the number of covering elements. We show that such coverings are interpretable and each element of the covering is tagged as significant or insignificant. The proof of the consistency is based on a control of the error of the empirical estimation of conditional expectations which is interesting on its own.

Understanding how "black-box" models arrive at their predictions has sparked significant interest from both within and outside the AI community. Our work focuses on doing this by generating local explanations about individual predictions for tree-based ensembles, specifically Gradient Boosting Decision Trees (GBDTs). Given a correctly predicted instance in the training set, we wish to generate a counterfactual explanation for this instance, that is, the minimal perturbation of this instance such that the prediction flips to the opposite class. Most existing methods for counterfactual explanations are (1) model-agnostic, so they do not take into account the structure of the original model, and/or (2) involve building a surrogate model on top of the original model, which is not guaranteed to represent the original model accurately. There exists a method specifically for random forests; we wish to extend this method for GBDTs. This involves accounting for (1) the sequential dependency between trees and (2) training on the negative gradients instead of the original labels.

Gradient boosting decision tree (GBDT) is a widely-used machine learning algorithm in both data analytic competitions and real-world industrial applications. Further, driven by the rapid increase in data volume, efforts have been made to train GBDT in a distributed setting to support large-scale workloads. However, we find it surprising that the existing systems manage the training dataset in different ways, but none of them have studied the impact of data management. To that end, this paper aims to study the pros and cons of different data management methods regarding the performance of distributed GBDT. We first introduce a quadrant categorization of data management policies based on data partitioning and data storage. Then we conduct an in-depth systematic analysis and summarize the advantageous scenarios of the quadrants. Based on the analysis, we further propose a novel distributed GBDT system named Vero, which adopts the unexplored composition of vertical partitioning and row-store and suits for many large-scale cases. To validate our analysis empirically, we implement different quadrants in the same code base and compare them under extensive workloads, and finally compare Vero with other state-of-the-art systems over a wide range of datasets. Our theoretical and experimental results provide a guideline on choosing a proper data management policy for a given workload.

Despite its success and popularity, machine learning is now recognized as vulnerable to evasion attacks, i.e., carefully crafted perturbations of test inputs designed to force prediction errors. In this paper we focus on evasion attacks against decision tree ensembles, which are among the most successful predictive models for dealing with non-perceptual problems. Even though they are powerful and interpretable, decision tree ensembles have received only limited attention by the security and machine learning communities so far, leading to a sub-optimal state of the art for adversarial learning techniques. We thus propose Treant, a novel decision tree learning algorithm that, on the basis of a formal threat model, minimizes an evasion-aware loss function at each step of the tree construction. Treant is based on two key technical ingredients: robust splitting and attack invariance, which jointly guarantee the soundness of the learning process. Experimental results on three publicly available datasets show that Treant is able to generate decision tree ensembles that are at the same time accurate and nearly insensitive to evasion attacks, outperforming state-of-the-art adversarial learning techniques.

Information-theoretic quantities, such as mutual information and conditional entropy, are useful statistics for measuring the dependence between two random variables. However, estimating these quantities in a non-parametric fashion is difficult, especially when the variables are high-dimensional, a mixture of continuous and discrete values, or both. In this paper, we propose a decision forest method, Conditional Forests (CF), to estimate these quantities. By combining quantile regression forests with honest sampling, and introducing a finite sample correction, CF improves finite sample bias in a range of settings. We demonstrate through simulations that CF achieves smaller bias and variance in both low- and high-dimensional settings for estimating posteriors, conditional entropy, and mutual information. We then use CF to estimate the amount of information between neuron class and other ceulluar feautres.