We propose a MAP Bayesian approach to perform and evaluate a co-clustering of mixed-type data tables. The proposed model infers an optimal segmentation of all variables then performs a co-clustering by minimizing a Bayesian model selection cost function. One advantage of this approach is that it is user parameter-free. Another main advantage is the proposed criterion which gives an exact measure of the model quality, measured by probability of fitting it to the data. Continuous optimization of this criterion ensures finding better and better models while avoiding data over-fitting. The experiments conducted on real data show the interest of this co-clustering approach in exploratory data analysis of large data sets.

This is an integrative review that address the question, "What makes for a good explanation?" with reference to AI systems. Pertinent literatures are vast. Thus, this review is necessarily selective. That said, most of the key concepts and issues are expressed in this Report. The Report encapsulates the history of computer science efforts to create systems that explain and instruct (intelligent tutoring systems and expert systems). The Report expresses the explainability issues and challenges in modern AI, and presents capsule views of the leading psychological theories of explanation. Certain articles stand out by virtue of their particular relevance to XAI, and their methods, results, and key points are highlighted. It is recommended that AI/XAI researchers be encouraged to include in their research reports fuller details on their empirical or experimental methods, in the fashion of experimental psychology research reports: details on Participants, Instructions, Procedures, Tasks, Dependent Variables (operational definitions of the measures and metrics), Independent Variables (conditions), and Control Conditions.

In this work, we study consistency properties of $\alpha$-R\'enyi approximate posteriors, a class of variational Bayesian methods that approximate an intractable Bayesian posterior with a member of a tractable family of distributions, the latter chosen to minimize the $\alpha$-R\'enyi divergence from the true posterior. Unique to our work is that we consider settings with $\alpha > 1$, resulting in approximations that upperbound the log-likelihood, and result in approximations with a wider spread than traditional variational approaches that minimize the Kullback-Liebler divergence from the posterior. We provide sufficient conditions under which consistency holds, centering around the existence of a 'good' sequence of distributions in the approximating family. We discuss examples where this holds and show how the existence of such a good sequence implies posterior consistency in the limit of an infinite number of observations.

We present a new method for design problems wherein the goal is to maximize or specify the value of one or more properties of interest. For example, in protein design, one may wish to find the protein sequence that maximizes fluorescence. We assume access to one or more, potentially black box, stochastic "oracle" predictive functions, each of which maps from input (e.g., protein sequences) design space to a distribution over a property of interest (e.g. protein fluorescence). At first glance, this problem can be framed as one of optimizing the oracle(s) with respect to the input. However, many state-of-the-art predictive models, such as neural networks, are known to suffer from pathologies, especially for data far from the training distribution. Thus we need to modulate the optimization of the oracle inputs with prior knowledge about what makes `realistic' inputs (e.g., proteins that stably fold). Herein, we propose a new method to solve this problem, Conditioning by Adaptive Sampling, which yields state-of-the-art results on a protein fluorescence problem, as compared to other recently published approaches. Formally, our method achieves its success by using model-based adaptive sampling to estimate the conditional distribution of the input sequences given the desired properties.

With the rapid development of digital information, the data volume generated by humans and machines is growing exponentially. Along with this trend, machine learning algorithms have been formed and evolved continuously to discover new information and knowledge from different data sources. Learning algorithms using hyperboxes as fundamental representational and building blocks are a branch of machine learning methods. These algorithms have enormous potential for high scalability and online adaptation of predictors built using hyperbox data representations to the dynamically changing environments and streaming data. This paper aims to give a comprehensive survey of literature on hyperbox-based machine learning models. In general, according to the architecture and characteristic features of the resulting models, the existing hyperbox-based learning algorithms may be grouped into three major categories: fuzzy min-max neural networks, hyperbox-based hybrid models, and other algorithms based on hyperbox representation. Within each of these groups, this paper shows a brief description of the structure of models, associated learning algorithms, and an analysis of their advantages and drawbacks. Main applications of these hyperbox-based models to the real-world problems are also described in this paper. Finally, we discuss some open problems and identify potential future research directions in this field.

Recently, many adversarial examples have emerged for Deep Neural Networks (DNNs) causing misclassifications. However, in-depth work still needs to be performed to demonstrate such attacks and security vulnerabilities for spiking neural networks (SNNs), i.e. the 3rd generation NNs. This paper aims at addressing the fundamental questions:"Are SNNs vulnerable to the adversarial attacks as well?" and "if yes, to what extent?" Using a Spiking Deep Belief Network (SDBN) for the MNIST database classification, we show that the SNN accuracy decreases accordingly to the noise magnitude in data poisoning random attacks applied to the test images. Moreover, SDBNs generalization capabilities increase by applying noise to the training images. We develop a novel black box attack methodology to automatically generate imperceptible and robust adversarial examples through a greedy algorithm, which is first of its kind for SNNs.

Despite the huge success of deep neural networks (NNs), finding good mechanisms for quantifying their prediction uncertainty is still an open problem. Bayesian neural networks are one of the most popular approaches to uncertainty quantification. On the other hand, it was recently shown that ensembles of NNs, which belong to the class of mixture models, can be used to quantify prediction uncertainty. In this paper, we build upon these two approaches. First, we increase the mixture model's flexibility by replacing the fixed mixing weights by an adaptive, input-dependent distribution (specifying the probability of each component) represented by NNs, and by considering uncountably many mixture components. The resulting class of models can be seen as the continuous counterpart to mixture density networks and is therefore referred to as compound density networks (CDNs). We employ both maximum likelihood and variational Bayesian inference to train CDNs, and empirically show that they yield better uncertainty estimates on out-of-distribution data and are more robust to adversarial examples than the previous approaches.

We propose to meta-learn causal structures based on how fast a learner adapts to new distributions arising from sparse distributional changes, e.g. due to interventions, actions of agents and other sources of non-stationarities. We show that under this assumption, the correct causal structural choices lead to faster adaptation to modified distributions because the changes are concentrated in one or just a few mechanisms when the learned knowledge is modularized appropriately. This leads to sparse expected gradients and a lower effective number of degrees of freedom needing to be relearned while adapting to the change. It motivates using the speed of adaptation to a modified distribution as a meta-learning objective. We demonstrate how this can be used to determine the cause-effect relationship between two observed variables. The distributional changes do not need to correspond to standard interventions (clamping a variable), and the learner has no direct knowledge of these interventions. We show that causal structures can be parameterized via continuous variables and learned end-to-end. We then explore how these ideas could be used to also learn an encoder that would map low-level observed variables to unobserved causal variables leading to faster adaptation out-of-distribution, learning a representation space where one can satisfy the assumptions of independent mechanisms and of small and sparse changes in these mechanisms due to actions and non-stationarities.

Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace costly and mission-critical experiments by models, a high mean accuracy is not enough: Outliers can derail a discovery campaign, thus models need reliably predict when it will fail, even when the training data is biased; experiments are expensive, thus models need to be data-efficient and suggest informative training sets using active learning. We show that uncertainty quantification and active learning can be achieved by Bayesian semi-supervised graph convolutional neural networks. The Bayesian approach estimates uncertainty in a statistically principled way through sampling from the posterior distribution. Semi-supervised learning disentangles representation learning and regression, keeping uncertainty estimates accurate in the low data limit and allowing the model to start active learning from a small initial pool of training data. Our study highlights the promise of Bayesian deep learning for chemistry.

Click to learn more about video blogger Laura Kahn. This is Lesson 11 in the Data Science in 90 Seconds video blog series from host Laura Kahn. The series covers some of the most prominent questions in Data Science such as Supervised and Unsupervised Learning, K-Means Clustering, Naive Bayes, Decision Trees and Random Forests, Ridge Regression, kNN and more.