We propose an efficient discrete optimization algorithm for selecting a subset of training data to induce sparsity for Gaussian process regression. The algorithm estimates this inducing set and the hyperparameters using a single objective, either the marginal likelihood or a variational free energy. The space and time complexity are linear in the training set size, and the algorithm can be applied to large regression problems on discrete or continuous domains. Empirical evaluation shows state-of-art performance in the discrete case and competitive results in the continuous case.

We study a class of generalized linear programs (GLP) in a large-scale setting, which includes simple, possibly nonsmooth convex regularizer and simple convex set constraints. By reformulating (GLP) as an equivalent convex-concave min-max problem, we show that the linear structure in the problem can be used to design an efficient, scalable first-order algorithm, to which we give the name \emph{Coordinate Linear Variance Reduction} (\textsc{clvr}; pronounced "clever"). \textsc{clvr} yields improved complexity results for (GLP) that depend on the max row norm of the linear constraint matrix in (GLP) rather than the spectral norm. When the regularization terms and constraints are separable, \textsc{clvr} admits an efficient lazy update strategy that makes its complexity bounds scale with the number of nonzero elements of the linear constraint matrix in (GLP) rather than the matrix dimensions. On the other hand, for the special case of linear programs, by exploiting sharpness, we propose a restart scheme for \textsc{clvr} to obtain empirical linear convergence. Then we show that Distributionally Robust Optimization (DRO) problems with ambiguity sets based on both $f$-divergence and Wasserstein metrics can be reformulated as (GLPs) by introducing sparsely connected auxiliary variables. We complement our theoretical guarantees with numerical experiments that verify our algorithm's practical effectiveness, in terms of wall-clock time and number of data passes.

A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast MCMC sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

Deep neural networks are vulnerable to adversarial attacks. Most $L_{0}$-norm based white-box attacks craft perturbations by the gradient of models to the input. Since the computation cost and memory limitation of calculating the Hessian matrix, the application of Hessian or approximate Hessian in white-box attacks is gradually shelved. In this work, we note that the sparsity requirement on perturbations naturally lends itself to the usage of Hessian information. We study the attack performance and computation cost of the attack method based on the Hessian with a limited number of perturbation pixels. Specifically, we propose the Limited Pixel BFGS (LP-BFGS) attack method by incorporating the perturbation pixel selection strategy and the BFGS algorithm. Pixels with top-k attribution scores calculated by the Integrated Gradient method are regarded as optimization variables of the LP-BFGS attack. Experimental results across different networks and datasets demonstrate that our approach has comparable attack ability with reasonable computation in different numbers of perturbation pixels compared with existing solutions.

We revisit in this paper the discrete-time linear quadratic regulator (LQR) problem from the perspective of receding-horizon policy gradient (RHPG), a newly developed model-free learning framework for control applications. We provide a fine-grained sample complexity analysis for RHPG to learn a control policy that is both stabilizing and $\epsilon$-close to the optimal LQR solution, and our algorithm does not require knowing a stabilizing control policy for initialization. Combined with the recent application of RHPG in learning the Kalman filter, we demonstrate the general applicability of RHPG in linear control and estimation with streamlined analyses.

The Gaussian process state-space model (GPSSM) has garnered considerable attention over the past decade. However, the standard GP with a preliminary kernel, such as the squared exponential kernel or Mat\'{e}rn kernel, that is commonly used in GPSSM studies, limits the model's representation power and substantially restricts its applicability to complex scenarios. To address this issue, we propose a new class of probabilistic state-space models called TGPSSMs, which leverage a parametric normalizing flow to enrich the GP priors in the standard GPSSM, enabling greater flexibility and expressivity. Additionally, we present a scalable variational inference algorithm that offers a flexible and optimal structure for the variational distribution of latent states. The proposed algorithm is interpretable and computationally efficient due to the sparse GP representation and the bijective nature of normalizing flow. Moreover, we incorporate a constrained optimization framework into the algorithm to enhance the state-space representation capabilities and optimize the hyperparameters, leading to superior learning and inference performance. Experimental results on synthetic and real datasets corroborate that the proposed TGPSSM outperforms several state-of-the-art methods. The accompanying source code is available at \url{https://github.com/zhidilin/TGPSSM}.

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined apriori with limited human feedback during operation. In contrast, here we present the development of a new type of human in the loop experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly, employing human feedback. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and then implement this in real time on an atomic force microscope, where the optimization proceeds to find symmetric piezoresponse amplitude hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human-augmented machine learning approaches for curiosity-driven exploration of systems across experimental domains. The analysis reported here is summarized in Colab Notebook for the purpose of tutorial and application to other data: https://github.com/arpanbiswas52/varTBO

Many real-world systems often involve physical components or operating environments with highly nonlinear and uncertain dynamics. A number of different control algorithms can be used to design optimal controllers for such systems, assuming a reasonably high-fidelity model of the actual system. However, the assumptions made on the stochastic dynamics of the model when designing the optimal controller may no longer be valid when the system is deployed in the real-world. The problem addressed by this paper is the following: Suppose we obtain an optimal trajectory by solving a control problem in the training environment, how do we ensure that the real-world system trajectory tracks this optimal trajectory with minimal amount of error in a deployment environment. In other words, we want to learn how we can adapt an optimal trained policy to distribution shifts in the environment. Distribution shifts are problematic in safety-critical systems, where a trained policy may lead to unsafe outcomes during deployment. We show that this problem can be cast as a nonlinear optimization problem that could be solved using heuristic method such as particle swarm optimization (PSO). However, if we instead consider a convex relaxation of this problem, we can learn policies that track the optimal trajectory with much better error performance, and faster computation times. We demonstrate the efficacy of our approach on tracking an optimal path using a Dubin's car model, and collision avoidance using both a linear and nonlinear model for adaptive cruise control.

Image segmentation is an important problem in many safety-critical applications. Recent studies show that modern image segmentation models are vulnerable to adversarial perturbations, while existing attack methods mainly follow the idea of attacking image classification models. We argue that image segmentation and classification have inherent differences, and design an attack framework specially for image segmentation models. Our attack framework is inspired by certified radius, which was originally used by defenders to defend against adversarial perturbations to classification models. We are the first, from the attacker perspective, to leverage the properties of certified radius and propose a certified radius guided attack framework against image segmentation models. Specifically, we first adapt randomized smoothing, the state-of-the-art certification method for classification models, to derive the pixel's certified radius. We then focus more on disrupting pixels with relatively smaller certified radii and design a pixel-wise certified radius guided loss, when plugged into any existing white-box attack, yields our certified radius-guided white-box attack. Next, we propose the first black-box attack to image segmentation models via bandit. We design a novel gradient estimator, based on bandit feedback, which is query-efficient and provably unbiased and stable. We use this gradient estimator to design a projected bandit gradient descent (PBGD) attack, as well as a certified radius-guided PBGD (CR-PBGD) attack. We prove our PBGD and CR-PBGD attacks can achieve asymptotically optimal attack performance with an optimal rate. We evaluate our certified-radius guided white-box and black-box attacks on multiple modern image segmentation models and datasets. Our results validate the effectiveness of our certified radius-guided attack framework.

We study an online joint assortment-inventory optimization problem, in which we assume that the choice behavior of each customer follows the Multinomial Logit (MNL) choice model, and the attraction parameters are unknown a priori. The retailer makes periodic assortment and inventory decisions to dynamically learn from the realized demands about the attraction parameters while maximizing the expected total profit over time. In this paper, we propose a novel algorithm that can effectively balance the exploration and exploitation in the online decision-making of assortment and inventory. Our algorithm builds on a new estimator for the MNL attraction parameters, a novel approach to incentivize exploration by adaptively tuning certain known and unknown parameters, and an optimization oracle to static single-cycle assortment-inventory planning problems with given parameters. We establish a regret upper bound for our algorithm and a lower bound for the online joint assortment-inventory optimization problem, suggesting that our algorithm achieves nearly optimal regret rate, provided that the static optimization oracle is exact. Then we incorporate more practical approximate static optimization oracles into our algorithm, and bound from above the impact of static optimization errors on the regret of our algorithm. At last, we perform numerical studies to demonstrate the effectiveness of our proposed algorithm.