A major challenge in cluster analysis is that the number of data clusters is mostly unknown and it must be estimated prior to clustering the observed data. In real-world applications, the observed data is often subject to heavy tailed noise and outliers which obscure the true underlying structure of the data. Consequently, estimating the number of clusters becomes challenging. To this end, we derive a robust cluster enumeration criterion by formulating the problem of estimating the number of clusters as maximization of the posterior probability of multivariate $t_\nu$ candidate models. We utilize Bayes' theorem and asymptotic approximations to come up with a robust criterion that possesses a closed-form expression. Further, we refine the derivation and provide a robust cluster enumeration criterion for the finite sample regime. The robust criteria require an estimate of cluster parameters for each candidate model as an input. Hence, we propose a two-step cluster enumeration algorithm that uses the expectation maximization algorithm to partition the data and estimate cluster parameters prior to the calculation of one of the robust criteria. The performance of the proposed algorithm is tested and compared to existing cluster enumeration methods using numerical and real data experiments.

This paper presents a novel adaptive resonance theory (ART)-based modular architecture for unsupervised learning, namely the distributed dual vigilance fuzzy ART (DDVFA). DDVFA consists of a global ART system whose nodes are local fuzzy ART modules. It is equipped with the distinctive features of distributed higher-order activation and match functions, using dual vigilance parameters responsible for cluster similarity and data quantization. Together, these allow DDVFA to perform unsupervised modularization, create multi-prototype clustering representations, retrieve arbitrarily-shaped clusters, and control its compactness. Another important contribution is the reduction of order-dependence, an issue that affects any agglomerative clustering method. This paper demonstrates two approaches for mitigating order-dependence: preprocessing using visual assessment of cluster tendency (VAT) or postprocessing using a novel Merge ART module. The former is suitable for batch processing, whereas the latter can be used in online learning. Experimental results in the online learning mode carried out on 30 benchmark data sets show that DDVFA cascaded with Merge ART statistically outperformed the best other ART-based systems when samples were randomly presented. Conversely, they were found to be statistically equivalent in the offline mode when samples were pre-processed using VAT. Remarkably, performance comparisons to non-ART-based clustering algorithms show that DDVFA (which learns incrementally) was also statistically equivalent to the non-incremental (offline) methods of DBSCAN, single linkage hierarchical agglomerative clustering (HAC), and k-means, while retaining the appealing properties of ART. Links to the source code and data are provided. Considering the algorithm's simplicity, online learning capability, and performance, it is an ideal choice for many agglomerative clustering applications.

The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variational principle has opened the door for a nearly fully automated toolkit for selecting models that predict the long-time kinetics from molecular dynamics simulations. However, one yet-unoptimized step of the pipeline involves choosing the features, or collective variables, from which the model should be constructed. In order to build intuitive models, these collective variables are often sought to be interpretable and familiar features, such as torsional angles or contact distances in a protein structure. However, previous approaches for evaluating the chosen features rely on constructing a full MSM, which in turn requires additional hyperparameters to be chosen, and hence leads to a computationally expensive framework. Here, we present a method to optimize the feature choice directly, without requiring the construction of the final kinetic model. We demonstrate our rigorous preprocessing algorithm on a canonical set of twelve fast-folding protein simulations, and show that our procedure leads to more efficient model selection.

It has long been observed that for practically any computational problem that has been intensely studied, different instances are best solved using different algorithms. This is particularly pronounced for computationally hard problems, where in most cases, no single algorithm defines the state of the art; instead, there is a set of algorithms with complementary strengths. This performance complementarity can be exploited in various ways, one of which is based on the idea of selecting, from a set of given algorithms, for each problem instance to be solved the one expected to perform best. The task of automatically selecting an algorithm from a given set is known as the per-instance algorithm selection problem and has been intensely studied over the past 15 years, leading to major improvements in the state of the art in solving a growing number of discrete combinatorial problems, including propositional satisfiability and AI planning. Per-instance algorithm selection also shows much promise for boosting performance in solving continuous and mixed discrete/continuous optimisation problems. This survey provides an overview of research in automated algorithm selection, ranging from early and seminal works to recent and promising application areas. Different from earlier work, it covers applications to discrete and continuous problems, and discusses algorithm selection in context with conceptually related approaches, such as algorithm configuration, scheduling or portfolio selection. Since informative and cheaply computable problem instance features provide the basis for effective per-instance algorithm selection systems, we also provide an overview of such features for discrete and continuous problems. Finally, we provide perspectives on future work in the area and discuss a number of open research challenges.

Strong regulations in the financial industry mean that any decisions based on machine learning need to be explained. This precludes the use of powerful supervised techniques such as neural networks. In this study we propose a new unsupervised and semi-supervised technique known as the topological hierarchical decomposition (THD). This process breaks a dataset down into ever smaller groups, where groups are associated with a simplicial complex that approximate the underlying topology of a dataset. We apply THD to the FICO machine learning challenge dataset, consisting of anonymized home equity loan applications using the MAPPER algorithm to build simplicial complexes. We identify different groups of individuals unable to pay back loans, and illustrate how the distribution of feature values in a simplicial complex can be used to explain the decision to grant or deny a loan by extracting illustrative explanations from two THDs on the dataset.

Tissue microarray (TMA) images have been used increasingly often in cancer studies and the validation of biomarkers. TACOMA---a cutting-edge automatic scoring algorithm for TMA images---is comparable to pathologists in terms of accuracy and repeatability. Here we consider how this algorithm may be further improved. Inspired by the recent success of deep learning, we propose to incorporate representations learnable through computation. We explore representations of a group nature through unsupervised learning, e.g., hierarchical clustering and recursive space partition. Information carried by clustering or spatial partitioning may be more concrete than the labels when the data are heterogeneous, or could help when the labels are noisy. The use of such information could be viewed as regularization in model fitting. It is motivated by major challenges in TMA image scoring---heterogeneity and label noise, and the cluster assumption in semi-supervised learning. Using this information on TMA images of breast cancer, we have reduced the error rate of TACOMA by about 6%. Further simulations on synthetic data provide insights on when such representations would likely help. Although we focus on TMAs, learnable representations of this type are expected to be applicable in other settings.

We leverage automatic differentiation (AD) and probabilistic programming languages to develop an end-to-end optimization algorithm for batch triangulation of a large number of unknown objects. Given noisy detections extracted from noisily geo-located street level imagery without depth information, we jointly estimate the number and location of objects of different types, together with parameters for sensor noise characteristics and prior distribution of objects conditioned on side information. The entire algorithm is framed as nested stochastic variational inference. An inner loop solves a soft data association problem via loopy belief propagation; a middle loop performs soft EM clustering using a regularized Newton solver (leveraging an AD framework); an outer loop backpropagates through the inner loops to train global parameters. We place priors over sensor parameters for different traffic object types, and demonstrate improvements with richer priors incorporating knowledge of the environment. We test our algorithm on detections of road signs observed by cars with mounted cameras, though in practice this technique can be used for any geo-tagged images. We assume images do not have depth information (e.g. from lidar or stereo cameras). The detections were extracted by neural image detectors and classifiers, and we independently triangulate each type of sign (e.g. stop, traffic light). We find that our model is more robust to DNN misclassifications than current methods, generalizes across sign types, and can use geometric information to increase precision (e.g. Stop signs seldom occur on highways). Our algorithm outperforms our current production baseline based on k-means clustering. We show that variational inference training allows generalization by learning sign-specific parameters.

Hyperspectral images (HSI) contain a wealth of information over hundreds of contiguous spectral bands, making it possible to classify materials through subtle spectral discrepancies. However, the classification of this rich spectral information is accompanied by the challenges like high dimensionality, singularity, limited training samples, lack of labeled data samples, heteroscedasticity and nonlinearity. To address these challenges, we propose a semi-supervised graph based dimensionality reduction method named `semi-supervised spatial spectral regularized manifold local scaling cut' (S3RMLSC). The underlying idea of the proposed method is to exploit the limited labeled information from both the spectral and spatial domains along with the abundant unlabeled samples to facilitate the classification task by retaining the original distribution of the data. In S3RMLSC, a hierarchical guided filter (HGF) is initially used to smoothen the pixels of the HSI data to preserve the spatial pixel consistency. This step is followed by the construction of linear patches from the nonlinear manifold by using the maximal linear patch (MLP) criterion. Then the inter-patch and intra-patch dissimilarity matrices are constructed in both spectral and spatial domains by regularized manifold local scaling cut (RMLSC) and neighboring pixel manifold local scaling cut (NPMLSC) respectively. Finally, we obtain the projection matrix by optimizing the updated semi-supervised spatial-spectral between-patch and total-patch dissimilarity. The effectiveness of the proposed DR algorithm is illustrated with publicly available real-world HSI datasets.

Due to the complexity of cancer, clustering algorithms have been used to disentangle the observed heterogeneity and identify cancer subtypes that can be treated specifically. While kernel based clustering approaches allow the use of more than one input matrix, which is an important factor when considering a multidimensional disease like cancer, the clustering results remain hard to evaluate and, in many cases, it is unclear which piece of information had which impact on the final result. In this paper, we propose an extension of multiple kernel learning clustering that enables the characterization of each identified patient cluster based on the features that had the highest impact on the result. To this end, we combine feature clustering with multiple kernel dimensionality reduction and introduce FIPPA, a score which measures the feature cluster impact on a patient cluster. Results: We applied the approach to different cancer types described by four different data types with the aim of identifying integrative patient subtypes and understanding which features were most important for their identification. Our results show that our method does not only have state-of-the-art performance according to standard measures (e.g., survival analysis), but, based on the high impact features, it also produces meaningful explanations for the molecular bases of the subtypes. This could provide an important step in the validation of potential cancer subtypes and enable the formulation of new hypotheses concerning individual patient groups. Similar analysis are possible for other disease phenotypes.

Abstract-- We use multiple measures of graph complexity to evaluate the realism of synthetically-generated networks of human activity, in comparison with several stylized network models as well as a collection of empirical networks from the literature. The synthetic networks are generated by integrating data about human populations from several sources, including the Census, transportation surveys, and geographical data. The resulting networks represent an approximation of daily or weekly human interaction. Our results indicate that the synthetically generated graphs according to our methodology are closer to the real world graphs, as measured across multiple structural measures, than a range of stylized graphs generated using common network models from the literature. I. INTRODUCTION Artificially generated graphs benefit from high demand in several application domains, wherever the phenomena of interest are driven by interactions between people, including health and medicine, communications, the economy, and national security. Lack of access to appropriate network data hampers the research community's ability to develop algorithms toanalyze and gain insight from these transactional graph datasets. Due to the access restrictions to real network data, there is value in crafting methods of synthetically generated data which faithfully represent behaviors of real world processes. As such, many stylized methods for creating graphs with rigorously understood structural properties have been established, making collective steady progress towards better approximating structures of real world processes. Despite this progress, these relatively simple stylized methods aren't universally applicable and suffer from lack of realism for some applications. We are particularly interested in creating realistic graphs which represent a complex set of interrelated processes involving a common subset of actors (i.e., the coherent alignment of disparate subgraphs which have many vertices in common and which represent different types of underlying activity).