Deep generative networks such as GANs and normalizing flows flourish in the context of high-dimensional tasks such as image generation. However, so far exact modeling or extrapolation of distributional properties such as the tail asymptotics generated by a generative network is not available. In this paper, we address this issue for the first time in the deep learning literature by making two novel contributions. First, we derive upper bounds for the tails that can be expressed by a generative network and demonstrate Lp-space related properties. There we show specifically that in various situations an optimal generative network does not exist. Second, we introduce and propose copula and marginal generative flows (CM flows) which allow for an exact modeling of the tail and any prior assumption on the CDF up to an approximation of the uniform distribution. Our numerical results support the use of CM flows.

In many contexts, it can be useful for domain experts to understand to what extent predictions made by a machine learning model can be trusted. In particular, estimates of trustworthiness can be useful for fraud analysts who process machine learning-generated alerts of fraudulent transactions. In this work, we present a case-based reasoning (CBR) approach that provides evidence on the trustworthiness of a prediction in the form of a visualization of similar previous instances. Different from previous works, we consider similarity of local post-hoc explanations of predictions and show empirically that our visualization can be useful for processing alerts. Furthermore, our approach is perceived useful and easy to use by fraud analysts at a major Dutch bank.

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.

We propose two optimization techniques to minimize memory usage and computation while meeting system timing constraints for real-time classification in wearable systems. Our method derives a hierarchical classifier structure for Support Vector Machine (SVM) in order to reduce the amount of computations, based on the probability distribution of output classes occurrences. Also, we propose a memory optimization technique based on SVM parameters, which results in storing fewer support vectors and as a result requiring less memory. To demonstrate the efficiency of our proposed techniques, we performed an activity recognition experiment and were able to save up to 35% and 56% in memory storage when classifying 14 and 6 different activities, respectively. In addition, we demonstrated that there is a trade-off between accuracy of classification and memory savings, which can be controlled based on application requirements.

Canonical correlation analysis (CCA) is a technique to find statistical dependencies between a pair of multivariate data. However, its application to high dimensional data is limited due to the resulting time complexity. While the conventional CCA algorithm requires polynomial time, we have developed an algorithm that approximates CCA with computational time proportional to the logarithm of the input dimensionality using quantum-inspired computation. The computational efficiency and approximation performance of the proposed quantum-inspired CCA (qiCCA) algorithm are experimentally demonstrated. Furthermore, the fast computation of qiCCA allows us to directly apply CCA even after nonlinearly mapping raw input data into very high dimensional spaces. Experiments performed using a benchmark dataset demonstrated that, by mapping the raw input data into the high dimensional spaces with second-order monomials, the proposed qiCCA extracted more correlations than linear CCA and was comparable to deep CCA and kernel CCA. These results suggest that qiCCA is considerably useful and quantum-inspired computation has the potential to unlock a new field in which exponentially large dimensional data can be analyzed.

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. Generally, these are regression problems with the input being a 1D vector composed of numerical attributes representing the material composition and/or crystal structure. While neural networks consisting of fully connected layers have been applied to such problems, their performance often suffers from the vanishing gradient problem when network depth is increased. In this paper, we study and propose design principles for building deep regression networks composed of fully connected layers with numerical vectors as input. We introduce a novel deep regression network with individual residual learning, IRNet, that places shortcut connections after each layer so that each layer learns the residual mapping between its output and input. We use the problem of learning properties of inorganic materials from numerical attributes derived from material composition and/or crystal structure to compare IRNet's performance against that of other machine learning techniques. Using multiple datasets from the Open Quantum Materials Database (OQMD) and Materials Project for training and evaluation, we show that IRNet provides significantly better prediction performance than the state-of-the-art machine learning approaches currently used by domain scientists. We also show that IRNet's use of individual residual learning leads to better convergence during the training phase than when shortcut connections are between multi-layer stacks while maintaining the same number of parameters.

Much work in robotics and operations research has focused on optimal resource distribution, where an agent dynamically decides how to sequentially distribute resources among different candidates. However, most work ignores the notion of fairness in candidate selection. In the case where a robot distributes resources to human team members, disproportionately favoring the highest performing teammate can have negative effects in team dynamics and system acceptance. We introduce a multi-armed bandit algorithm with fairness constraints, where a robot distributes resources to human teammates of different skill levels. In this problem, the robot does not know the skill level of each human teammate, but learns it by observing their performance over time. We define fairness as a constraint on the minimum rate that each human teammate is selected throughout the task. We provide theoretical guarantees on performance and perform a large-scale user study, where we adjust the level of fairness in our algorithm. Results show that fairness in resource distribution has a significant effect on users' trust in the system.

In many machine learning scenarios, supervision by gold labels is not available and consequently neural models cannot be trained directly by maximum likelihood estimation (MLE). In a weak supervision scenario, metric-augmented objectives can be employed to assign feedback to model outputs, which can be used to extract a supervision signal for training. We present several objectives for two separate weakly supervised tasks, machine translation and semantic parsing. We show that objectives should actively discourage negative outputs in addition to promoting a surrogate gold structure. This notion of bipolarity is naturally present in ramp loss objectives, which we adapt to neural models. We show that bipolar ramp loss objectives outperform other non-bipolar ramp loss objectives and minimum risk training (MRT) on both weakly supervised tasks, as well as on a supervised machine translation task. Additionally, we introduce a novel token-level ramp loss objective, which is able to outperform even the best sequence-level ramp loss on both weakly supervised tasks.

In this paper we present a novel approach for extracting a Bag-of-Words (BoW) representation based on a Neural Network codebook. The conventional BoW model is based on a dictionary (codebook) built from elementary representations which are selected randomly or by using a clustering algorithm on a training dataset. A metric is then used to assign unseen elementary representations to the closest dictionary entries in order to produce a histogram. In the proposed approach, an autoencoder (AE) encompasses the role of both the dictionary creation and the assignment metric. The dimension of the encoded layer of the AE corresponds to the size of the dictionary and the output of its neurons represents the assignment metric. Experimental results for the continuous emotion prediction task on the AVEC 2017 audio dataset have shown an improvement of the Concordance Correlation Coefficient (CCC) from 0.225 to 0.322 for arousal dimension and from 0.244 to 0.368 for valence dimension relative to the conventional BoW version implemented in a baseline system.

This paper studies the capacity limits of graph neural networks (GNN). Rather than focusing on a specific architecture, the networks considered here are those that fall within the message-passing framework, a model that encompasses several state-of-the-art networks. Two main results are presented. First, GNN are shown to be Turing universal under sufficient conditions on their depth, width, node identification, and layer expressiveness. In addition, it is discovered that GNN can lose a significant portion of their power when their depth and width is restricted. The proposed impossibility statements stem from a new technique that enables the re-purposing of seminal results from theoretical computer science. This leads to lower bounds for an array of decision, optimization, and estimation problems involving graphs. Strikingly, several of these problems are deemed impossible unless the product of a GNN's depth and width exceeds the graph size; this dependence remains significant even for tasks that appear simple or when considering approximation.