Although Bayesian Optimization (BO) has been employed for accelerating materials design in computational materials engineering, existing works are restricted to problems with quantitative variables. However, real designs of materials systems involve both qualitative and quantitative design variables representing material compositions, microstructure morphology, and processing conditions. For mixed-variable problems, existing Bayesian Optimization (BO) approaches represent qualitative factors by dummy variables first and then fit a standard Gaussian process (GP) model with numerical variables as the surrogate model. This approach is restrictive theoretically and fails to capture complex correlations between qualitative levels. We present in this paper the integration of a novel latent-variable (LV) approach for mixed-variable GP modeling with the BO framework for materials design. LVGP is a fundamentally different approach that maps qualitative design variables to underlying numerical LV in GP, which has strong physical justification. It provides flexible parameterization and representation of qualitative factors and shows superior modeling accuracy compared to the existing methods. We demonstrate our approach through testing with numerical examples and materials design examples. It is found that in all test examples the mapped LVs provide intuitive visualization and substantial insight into the nature and effects of the qualitative factors. Though materials designs are used as examples, the method presented is generic and can be utilized for other mixed variable design optimization problems that involve expensive physics-based simulations.

The critical locus of the loss function of a neural network is determined by the geometry of the functional space and by the parameterization of this space by the network's weights. We introduce a natural distinction between pure critical points, which only depend on the functional space, and spurious critical points, which arise from the parameterization. We apply this perspective to revisit and extend the literature on the loss function of linear neural networks. For this type of network, the functional space is either the set of all linear maps from input to output space, or a determinantal variety, i.e., a set of linear maps with bounded rank. We use geometric properties of determinantal varieties to derive new results on the landscape of linear networks with different loss functions and different parameterizations.

There is significant interest in using modern neural networks for scientific applications due to their effectiveness in modeling highly complex, non-linear problems in a data-driven fashion. However, a common challenge is to verify the scientific plausibility or validity of outputs predicted by a neural network. This work advocates the use of known scientific constraints as a lens into evaluating, exploring, and understanding such predictions for the problem of inertial confinement fusion.

Video-based emotion recognition is a challenging task because it requires to distinguish the small deformations of the human face that represent emotions, while being invariant to stronger visual differences due to different identities. State-of-the-art methods normally use complex deep learning models such as recurrent neural networks (RNNs, LSTMs, GRUs), convolutional neural networks (CNNs, C3D, residual networks) and their combination. In this paper, we propose a simpler approach that combines a CNN pre-trained on a public dataset of facial images with (1) a spatial attention mechanism, to localize the most important regions of the face for a given emotion, and (2) temporal softmax pooling, to select the most important frames of the given video. Results on the challenging EmotiW dataset show that this approach can achieve higher accuracy than more complex approaches.

Feature selection is an important and challenging task in high dimensional clustering. For example, in genomics, there may only be a small number of genes that are differentially expressed, which are informative to the overall clustering structure. Existing feature selection methods, such as Sparse K-means, rarely tackle the problem of accounting features that can only separate a subset of clusters. In genomics, it is highly likely that a gene can only define one subtype against all the other subtypes or distinguish a pair of subtypes but not others. In this paper, we propose a K-means based clustering algorithm that discovers informative features as well as which cluster pairs are separable by each selected features. The method is essentially an EM algorithm, in which we introduce lasso-type constraints on each cluster pair in the M step, and make the E step possible by maximizing the raw cross-cluster distance instead of minimizing the intra-cluster distance. The results were demonstrated on simulated data and a leukemia gene expression dataset.

A key element of understanding the efficacy of overparameterized neural networks is characterizing how they represent functions as the number of weights in the network approaches infinity. In this paper, we characterize the norm required to realize a function $f:\mathbb{R}^d\rightarrow\mathbb{R}$ as a single hidden-layer ReLU network with an unbounded number of units (infinite width), but where the Euclidean norm of the weights is bounded, including precisely characterizing which functions can be realized with finite norm. This was settled for univariate univariate functions in Savarese et al. (2019), where it was shown that the required norm is determined by the L1-norm of the second derivative of the function. We extend the characterization to multivariate functions (i.e., networks with d input units), relating the required norm to the L1-norm of the Radon transform of a (d+1)/2-power Laplacian of the function. This characterization allows us to show that all functions in Sobolev spaces $W^{s,1}(\mathbb{R})$, $s\geq d+1$, can be represented with bounded norm, to calculate the required norm for several specific functions, and to obtain a depth separation result. These results have important implications for understanding generalization performance and the distinction between neural networks and more traditional kernel learning.

Recently, there has been significant interest in linear regression in the situation where predictors and responses are not observed in matching pairs corresponding to the same statistical unit as a consequence of separate data collection and uncertainty in data integration. Mismatched pairs can considerably impact the model fit and disrupt the estimation of regression parameters. In this paper, we present a method to adjust for such mismatches under ``partial shuffling" in which a sufficiently large fraction of (predictors, response)-pairs are observed in their correct correspondence. The proposed approach is based on a pseudo-likelihood in which each term takes the form of a two-component mixture density. Expectation-Maximization schemes are proposed for optimization, which (i) scale favorably in the number of samples, and (ii) achieve excellent statistical performance relative to an oracle that has access to the correct pairings as certified by simulations and case studies. In particular, the proposed approach can tolerate considerably larger fraction of mismatches than existing approaches, and enables estimation of the noise level as well as the fraction of mismatches. Inference for the resulting estimator (standard errors, confidence intervals) can be based on established theory for composite likelihood estimation. Along the way, we also propose a statistical test for the presence of mismatches and establish its consistency under suitable conditions.

To understand how rich dynamics emerge in neural populations, we require models which exhibit a wide range of dynamics while remaining interpretable in terms of connectivity and single-neuron dynamics. However, it has been challenging to fit such mechanistic spiking networks at the single neuron scale to empirical population data. To close this gap, we propose to fit such data at a meso scale, using a mechanistic but low-dimensional and hence statistically tractable model. The mesoscopic representation is obtained by approximating a population of neurons as multiple homogeneous `pools' of neurons, and modelling the dynamics of the aggregate population activity within each pool. We derive the likelihood of both single-neuron and connectivity parameters given this activity, which can then be used to either optimize parameters by gradient ascent on the log-likelihood, or to perform Bayesian inference using Markov Chain Monte Carlo (MCMC) sampling. We illustrate this approach using a model of generalized integrate-and-fire neurons for which mesoscopic dynamics have been previously derived, and show that both single-neuron and connectivity parameters can be recovered from simulated data. In particular, our inference method extracts posterior correlations between model parameters, which define parameter subsets able to reproduce the data. We compute the Bayesian posterior for combinations of parameters using MCMC sampling and investigate how the approximations inherent to a mesoscopic population model impact the accuracy of the inferred single-neuron parameters.

This article is an overview of supervised machine learning problems for regression and classification. Topics include: kernel methods, training by stochastic gradient descent, deep learning architecture, losses for classification, statistical learning theory, and dimension independent generalization bounds. Implicit regularization in deep learning examples are presented, including data augmentation, adversarial training, and additive noise. These methods are re-framed as explicit gradient regularization.

Generating visualizations and interpretations from high-dimensional data is a common problem in many fields. Two key approaches for tackling this problem are clustering and representation learning. There are very performant deep clustering models on the one hand and interpretable representation learning techniques, often relying on latent topological structures such as self-organizing maps, on the other hand. However, current methods do not yet successfully combine these two approaches. We present a new deep architecture for probabilistic clustering, VarPSOM, and its extension to time series data, VarTPSOM. We show that they achieve superior clustering performance compared to current deep clustering methods on static MNIST/Fashion-MNIST data as well as medical time series, while inducing an interpretable representation. Moreover, on the medical time series, VarTPSOM successfully predicts future trajectories in the original data space.