Targeted Variance Reduction: Robust Bayesian Optimization of Black-Box Simulators with Noise Parameters

The optimization of a black-box simulator over control parameters $\mathbf{x}$ arises in a myriad of scientific applications. In such applications, the simulator often takes the form $f(\mathbf{x},\boldsymbol{\theta})$, where $\boldsymbol{\theta}$ are parameters that are uncertain in practice. Robust optimization aims to optimize the objective $\mathbb{E}[f(\mathbf{x},\boldsymbol{\Theta})]$, where $\boldsymbol{\Theta} \sim \mathcal{P}$ is a random variable that models uncertainty on $\boldsymbol{\theta}$. For this, existing black-box methods typically employ a two-stage approach for selecting the next point $(\mathbf{x},\boldsymbol{\theta})$, where $\mathbf{x}$ and $\boldsymbol{\theta}$ are optimized separately via different acquisition functions. As such, these approaches do not employ a joint acquisition over $(\mathbf{x},\boldsymbol{\theta})$, and thus may fail to fully exploit control-to-noise interactions for effective robust optimization. To address this, we propose a new Bayesian optimization method called Targeted Variance Reduction (TVR). The TVR leverages a novel joint acquisition function over $(\mathbf{x},\boldsymbol{\theta})$, which targets variance reduction on the objective within the desired region of improvement. Under a Gaussian process surrogate on $f$, the TVR acquisition can be evaluated in closed form, and reveals an insightful exploration-exploitation-precision trade-off for robust black-box optimization. The TVR can further accommodate a broad class of non-Gaussian distributions on $\mathcal{P}$ via a careful integration of normalizing flows. We demonstrate the improved performance of TVR over the state-of-the-art in a suite of numerical experiments and an application to the robust design of automobile brake discs under operational uncertainty.

$e^{\text{RPCA}}$: Robust Principal Component Analysis for Exponential Family Distributions

Robust Principal Component Analysis (RPCA) is a widely used method for recovering low-rank structure from data matrices corrupted by significant and sparse outliers. These corruptions may arise from occlusions, malicious tampering, or other causes for anomalies, and the joint identification of such corruptions with low-rank background is critical for process monitoring and diagnosis. However, existing RPCA methods and their extensions largely do not account for the underlying probabilistic distribution for the data matrices, which in many applications are known and can be highly non-Gaussian. We thus propose a new method called Robust Principal Component Analysis for Exponential Family distributions ($e^{\text{RPCA}}$), which can perform the desired decomposition into low-rank and sparse matrices when such a distribution falls within the exponential family. We present a novel alternating direction method of multiplier optimization algorithm for efficient $e^{\text{RPCA}}$ decomposition. The effectiveness of $e^{\text{RPCA}}$ is then demonstrated in two applications: the first for steel sheet defect detection, and the second for crime activity monitoring in the Atlanta metropolitan area.

Trigonometric Quadrature Fourier Features for Scalable Gaussian Process Regression

Fourier feature approximations have been successfully applied in the literature for scalable Gaussian Process (GP) regression. In particular, Quadrature Fourier Features (QFF) derived from Gaussian quadrature rules have gained popularity in recent years due to their improved approximation accuracy and better calibrated uncertainty estimates compared to Random Fourier Feature (RFF) methods. However, a key limitation of QFF is that its performance can suffer from well-known pathologies related to highly oscillatory quadrature, resulting in mediocre approximation with limited features. We address this critical issue via a new Trigonometric Quadrature Fourier Feature (TQFF) method, which uses a novel non-Gaussian quadrature rule specifically tailored for the desired Fourier transform. We derive an exact quadrature rule for TQFF, along with kernel approximation error bounds for the resulting feature map. We then demonstrate the improved performance of our method over RFF and Gaussian QFF in a suite of numerical experiments and applications, and show the TQFF enjoys accurate GP approximations over a broad range of length-scales using fewer features.

Additive Multi-Index Gaussian process modeling, with application to multi-physics surrogate modeling of the quark-gluon plasma

The Quark-Gluon Plasma (QGP) is a unique phase of nuclear matter, theorized to have filled the Universe shortly after the Big Bang. A critical challenge in studying the QGP is that, to reconcile experimental observables with theoretical parameters, one requires many simulation runs of a complex physics model over a high-dimensional parameter space. Each run is computationally very expensive, requiring thousands of CPU hours, thus limiting physicists to only several hundred runs. Given limited training data for high-dimensional prediction, existing surrogate models often yield poor predictions with high predictive uncertainties, leading to imprecise scientific findings. To address this, we propose a new Additive Multi-Index Gaussian process (AdMIn-GP) model, which leverages a flexible additive structure on low-dimensional embeddings of the parameter space. This is guided by prior scientific knowledge that the QGP is dominated by multiple distinct physical phenomena (i.e., multiphysics), each involving a small number of latent parameters. The AdMIn-GP models for such embedded structures within a flexible Bayesian nonparametric framework, which facilitates efficient model fitting via a carefully constructed variational inference approach with inducing points. We show the effectiveness of the AdMIn-GP via a suite of numerical experiments and our QGP application, where we demonstrate considerably improved surrogate modeling performance over existing models.

Hierarchical shrinkage Gaussian processes: applications to computer code emulation and dynamical system recovery

In many areas of science and engineering, computer simulations are widely used as proxies for physical experiments, which can be infeasible or unethical. Such simulations can often be computationally expensive, and an emulator can be trained to efficiently predict the desired response surface. A widely-used emulator is the Gaussian process (GP), which provides a flexible framework for efficient prediction and uncertainty quantification. Standard GPs, however, do not capture structured sparsity on the underlying response surface, which is present in many applications, particularly in the physical sciences. We thus propose a new hierarchical shrinkage GP (HierGP), which incorporates such structure via cumulative shrinkage priors within a GP framework. We show that the HierGP implicitly embeds the well-known principles of effect sparsity, heredity and hierarchy for analysis of experiments, which allows our model to identify structured sparse features from the response surface with limited data. We propose efficient posterior sampling algorithms for model training and prediction, and prove desirable consistency properties for the HierGP. Finally, we demonstrate the improved performance of HierGP over existing models, in a suite of numerical experiments and an application to dynamical system recovery.

PERCEPT: a new online change-point detection method using topological data analysis

Topological data analysis (TDA) provides a set of data analysis tools for extracting embedded topological structures from complex high-dimensional datasets. In recent years, TDA has been a rapidly growing field which has found success in a wide range of applications, including signal processing, neuroscience and network analysis. In these applications, the online detection of changes is of crucial importance, but this can be highly challenging since such changes often occur in a low-dimensional embedding within high-dimensional data streams. We thus propose a new method, called PERsistence diagram-based ChangE-PoinT detection (PERCEPT), which leverages the learned topological structure from TDA to sequentially detect changes. PERCEPT follows two key steps: it first learns the embedded topology as a point cloud via persistence diagrams, then applies a non-parametric monitoring approach for detecting changes in the resulting point cloud distributions. This yields a non-parametric, topology-aware framework which can efficiently detect online changes from high-dimensional data streams. We investigate the effectiveness of PERCEPT over existing methods in a suite of numerical experiments where the data streams have an embedded topological structure. We then demonstrate the usefulness of PERCEPT in two applications in solar flare monitoring and human gesture detection.

BacHMMachine: An Interpretable and Scalable Model for Algorithmic Harmonization for Four-part Baroque Chorales

Algorithmic harmonization - the automated harmonization of a musical piece given its melodic line - is a challenging problem that has garnered much interest from both music theorists and computer scientists. One genre of particular interest is the four-part Baroque chorales of J.S. Bach. Methods for algorithmic chorale harmonization typically adopt a black-box, "data-driven" approach: they do not explicitly integrate principles from music theory but rely on a complex learning model trained with a large amount of chorale data. We propose instead a new harmonization model, called BacHMMachine, which employs a "theory-driven" framework guided by music composition principles, along with a "data-driven" model for learning compositional features within this framework. As its name suggests, BacHMMachine uses a novel Hidden Markov Model based on key and chord transitions, providing a probabilistic framework for learning key modulations and chordal progressions from a given melodic line. This allows for the generation of creative, yet musically coherent chorale harmonizations; integrating compositional principles allows for a much simpler model that results in vast decreases in computational burden and greater interpretability compared to state-of-the-art algorithmic harmonization methods, at no penalty to quality of harmonization or musicality. We demonstrate this improvement via comprehensive experiments and Turing tests comparing BacHMMachine to existing methods.

Gaussian Process Subspace Regression for Model Reduction

Subspace-valued functions arise in a wide range of problems, including parametric reduced order modeling (PROM). In PROM, each parameter point can be associated with a subspace, which is used for Petrov-Galerkin projections of large system matrices. Previous efforts to approximate such functions use interpolations on manifolds, which can be inaccurate and slow. To tackle this, we propose a novel Bayesian nonparametric model for subspace prediction: the Gaussian Process Subspace regression (GPS) model. This method is extrinsic and intrinsic at the same time: with multivariate Gaussian distributions on the Euclidean space, it induces a joint probability model on the Grassmann manifold, the set of fixed-dimensional subspaces. The GPS adopts a simple yet general correlation structure, and a principled approach for model selection. Its predictive distribution admits an analytical form, which allows for efficient subspace prediction over the parameter space. For PROM, the GPS provides a probabilistic prediction at a new parameter point that retains the accuracy of local reduced models, at a computational complexity that does not depend on system dimension, and thus is suitable for online computation. We give four numerical examples to compare our method to subspace interpolation, as well as two methods that interpolate local reduced models. Overall, GPS is the most data efficient, more computationally efficient than subspace interpolation, and gives smooth predictions with uncertainty quantification.

Sequential change-point detection for mutually exciting point processes over networks

We present a new CUSUM procedure for sequentially detecting change-point in the self and mutual exciting processes, a.k.a. Hawkes networks using discrete events data. Hawkes networks have become a popular model for statistics and machine learning due to their capability in modeling irregularly observed data where the timing between events carries a lot of information. The problem of detecting abrupt changes in Hawkes networks arises from various applications, including neuronal imaging, sensor network, and social network monitoring. Despite this, there has not been a computationally and memory-efficient online algorithm for detecting such changes from sequential data. We present an efficient online recursive implementation of the CUSUM statistic for Hawkes processes, both decentralized and memory-efficient, and establish the theoretical properties of this new CUSUM procedure. We then show that the proposed CUSUM method achieves better performance than existing methods, including the Shewhart procedure based on count data, the generalized likelihood ratio (GLR) in the existing literature, and the standard score statistic. We demonstrate this via a simulated example and an application to population code change-detection in neuronal networks.

TSEC: a framework for online experimentation under experimental constraints

Thompson sampling is a popular algorithm for solving multi-armed bandit problems, and has been applied in a wide range of applications, from website design to portfolio optimization. In such applications, however, the number of choices (or arms) $N$ can be large, and the data needed to make adaptive decisions require expensive experimentation. One is then faced with the constraint of experimenting on only a small subset of $K \ll N$ arms within each time period, which poses a problem for traditional Thompson sampling. We propose a new Thompson Sampling under Experimental Constraints (TSEC) method, which addresses this so-called "arm budget constraint". TSEC makes use of a Bayesian interaction model with effect hierarchy priors, to model correlations between rewards on different arms. This fitted model is then integrated within Thompson sampling, to jointly identify a good subset of arms for experimentation and to allocate resources over these arms. We demonstrate the effectiveness of TSEC in two problems with arm budget constraints. The first is a simulated website optimization study, where TSEC shows noticeable improvements over industry benchmarks. The second is a portfolio optimization application on industry-based exchange-traded funds, where TSEC provides more consistent and greater wealth accumulation over standard investment strategies.