The optimization of expensive to evaluate, black-box, mixed-variable functions, i.e. functions that have continuous and discrete inputs, is a difficult and yet pervasive problem in science and engineering. In Bayesian optimization (BO), special cases of this problem that consider fully continuous or fully discrete domains have been widely studied. However, few methods exist for mixed-variable domains. In this paper, we introduce MiVaBo, a novel BO algorithm for the efficient optimization of mixed-variable functions that combines a linear surrogate model based on expressive feature representations with Thompson sampling. We propose two methods to optimize its acquisition function, a challenging problem for mixed-variable domains, and we show that MiVaBo can handle complex constraints over the discrete part of the domain that other methods cannot take into account. Moreover, we provide the first convergence analysis of a mixed-variable BO algorithm. Finally, we show that MiVaBo is significantly more sample efficient than state-of-the-art mixed-variable BO algorithms on hyperparameter tuning tasks.

Importance weighting is a general way to adjust Monte Carlo integration to account for draws from the wrong distribution, but the resulting estimate can be noisy when the importance ratios have a heavy right tail. This routinely occurs when there are aspects of the target distribution that are not well captured by the approximating distribution, in which case more stable estimates can be obtained by modifying extreme importance ratios. We present a new method for stabilizing importance weights using a generalized Pareto distribution fit to the upper tail of the distribution of the simulated importance ratios. The method, which empirically performs better than existing methods for stabilizing importance sampling estimates, includes stabilized effective sample size estimates, Monte Carlo error estimates and convergence diagnostics.

We propose and investigate feasibility of a novel task that consists in finding e-sports talent using multimodal Twitch chat and video stream data. In that, we focus on predicting the ranks of Counter-Strike: Global Offensive (CS:GO) gamers who broadcast their games on Twitch. During January 2019-April 2019, we have built two Twitch stream collections: One for 425 publicly ranked CS:GO gamers and one for 9,928 unranked CS:GO gamers. We extract neural features from video, audio and text chat data and estimate modality-specific probabilities for a gamer to be top-ranked during the data collection time-frame. A hierarchical Bayesian model is then used to pool the evidence across modalities and generate estimates of intrinsic skill for each gamer. Our modeling is validated through correlating the intrinsic skill predictions with May 2019 ranks of the publicly profiled gamers.

In team-based invasion sports such as soccer and basketball, analytics is important for teams to understand their performance and for audiences to understand matches better. The present work focuses on performing visual analytics to evaluate the value of any kind of event occurring in a sports match with a continuous parameter space. Here, the continuous parameter space involves the time, location, score, and other parameters. Because the spatiotemporal data used in such analytics is a low-level representation and has a very large size, however, traditional analytics may need to discretize the continuous parameter space (e.g., subdivide the playing area) or use a local feature to limit the analysis to specific events (e.g., only shots). These approaches make evaluation impossible for any kind of event with a continuous parameter space. To solve this problem, we consider a whole match as a Markov chain of significant events, so that event values can be estimated with a continuous parameter space by solving the Markov chain with a machine learning model. The significant events are first extracted by considering the time-varying distribution of players to represent the whole match. Then, the extracted events are redefined as different states with the continuous parameter space and built as a Markov chain so that a Markov reward process can be applied. Finally, the Markov reward process is solved by a customized fitted-value iteration algorithm so that the event values with the continuous parameter space can be predicted by a regression model. As a result, the event values can be visually inspected over the whole playing field under arbitrary given conditions. Experimental results with real soccer data show the effectiveness of the proposed system.

Many people think that artificial intelligence and machine learning are recent phenomena. However, these techniques and ideas actually go back deep into human history. Machine learning has always been an important tool for data mining for humanity, it was given different names in different eras. The key to machine learning is not machines but mathematics. There is nothing special about silicon and electricity.

Machines learning techniques plays a preponderant role in dealing with massive amount of data and are employed in almost every possible domain. Building a high quality machine learning model to be deployed in production is a challenging task, from both, the subject matter experts and the machine learning practitioners. For a broader adoption and scalability of machine learning systems, the construction and configuration of machine learning workflow need to gain in automation. In the last few years, several techniques have been developed in this direction, known as autoML. In this paper, we present a two-stage optimization process to build data pipelines and configure machine learning algorithms. First, we study the impact of data pipelines compared to algorithm configuration in order to show the importance of data preprocessing over hyperparameter tuning. The second part presents policies to efficiently allocate search time between data pipeline construction and algorithm configuration. Those policies are agnostic from the metaoptimizer. Last, we present a metric to determine if a data pipeline is specific or independent from the algorithm, enabling fine-grain pipeline pruning and meta-learning for the coldstart problem.

Understanding the dynamics of brain tumor progression is essential for optimal treatment planning. Cast in a mathematical formulation, it is typically viewed as evaluation of a system of partial differential equations, wherein the physiological processes that govern the growth of the tumor are considered. To personalize the model, i.e. find a relevant set of parameters, with respect to the tumor dynamics of a particular patient, the model is informed from empirical data, e.g., medical images obtained from diagnostic modalities, such as magnetic-resonance imaging. Existing model-observation coupling schemes require a large number of forward integrations of the biophysical model and rely on simplifying assumption on the functional form, linking the output of the model with the image information. In this work, we propose a learning-based technique for the estimation of tumor growth model parameters from medical scans. The technique allows for explicit evaluation of the posterior distribution of the parameters by sequentially training a mixture-density network, relaxing the constraint on the functional form and reducing the number of samples necessary to propagate through the forward model for the estimation. We test the method on synthetic and real scans of rats injected with brain tumors to calibrate the model and to predict tumor progression.

When it comes to clustering nonconvex shapes, two paradigms are used to find the most suitable clustering: minimum cut and maximum density. The most popular algorithms incorporating these paradigms are Spectral Clustering and DBSCAN. Both paradigms have their pros and cons. While minimum cut clusterings are sensitive to noise, density-based clusterings have trouble handling clusters with varying densities. In this paper, we propose \textsc{SpectACl}: a method combining the advantages of both approaches, while solving the two mentioned drawbacks. Our method is easy to implement, such as spectral clustering, and theoretically founded to optimize a proposed density criterion of clusterings. Through experiments on synthetic and real-world data, we demonstrate that our approach provides robust and reliable clusterings.

Equation discovery methods enable modelers to combine domain-specific knowledge and system identification to construct models most suitable for a selected modeling task. The method described and evaluated in this paper can be used as a nonlinear system identification method for gray-box modeling. It consists of two interlaced parts of modeling that are computer-aided. The first performs computer-aided identification of a model structure composed of elements selected from user-specified domain-specific modeling knowledge, while the second part performs parameter estimation. In this paper, recent developments of the equation discovery method called process-based modeling, suited for nonlinear system identification, are elaborated and illustrated on two continuous-time case studies. The first case study illustrates the use of the process-based modeling on synthetic data while the second case-study evaluates on measured data for a standard system-identification benchmark. The experimental results clearly demonstrate the ability of process-based modeling to reconstruct both model structure and parameters from measured data.

Single-particle electron cryomicroscopy is an essential tool for high-resolution 3D reconstruction of proteins and other biological macromolecules. An important challenge in cryo-EM is the reconstruction of non-rigid molecules with parts that move and deform. Traditional reconstruction methods fail in these cases, resulting in smeared reconstructions of the moving parts. This poses a major obstacle for structural biologists, who need high-resolution reconstructions of entire macromolecules, moving parts included. To address this challenge, we present a new method for the reconstruction of macromolecules exhibiting continuous heterogeneity. The proposed method uses projection images from multiple viewing directions to construct a graph Laplacian through which the manifold of three-dimensional conformations is analyzed. The 3D molecular structures are then expanded in a basis of Laplacian eigenvectors, using a novel generalized tomographic reconstruction algorithm to compute the expansion coefficients. These coefficients, which we name spectral volumes, provide a high-resolution visualization of the molecular dynamics. We provide a theoretical analysis and evaluate the method empirically on several simulated data sets.