Modern machine learning algorithms, especially deep learning based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search based approaches to automating this laborious and compute intensive task, the fundamental learning theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data driven setting. We assume that we have a series of deep learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter; our analysis relies on subtle concepts including tools from differential/algebraic geometry and constrained optimization. This can be used to show that the learning theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.

We study the problem of online learning in Stackelberg games with side information between a leader and a sequence of followers. In every round the leader observes contextual information and commits to a mixed strategy, after which the follower best-responds. We provide learning algorithms for the leader which achieve $O(T^{1/2})$ regret under bandit feedback, an improvement from the previously best-known rates of $O(T^{2/3})$. Our algorithms rely on a reduction to linear contextual bandits in the utility space: In each round, a linear contextual bandit algorithm recommends a utility vector, which our algorithm inverts to determine the leader's mixed strategy. We extend our algorithms to the setting in which the leader's utility function is unknown, and also apply it to the problems of bidding in second-price auctions with side information and online Bayesian persuasion with public and private states. Finally, we observe that our algorithms empirically outperform previous results on numerical simulations.

Decision trees are a popular tool in machine learning and yield easy-to-understand models. Several techniques have been proposed in the literature for learning a decision tree classifier, with different techniques working well for data from different domains. In this work, we develop approaches to design decision tree learning algorithms given repeated access to data from the same domain. We propose novel parameterized classes of node splitting criteria in top-down algorithms, which interpolate between popularly used entropy and Gini impurity based criteria, and provide theoretical bounds on the number of samples needed to learn the splitting function appropriate for the data at hand. We also study the sample complexity of tuning prior parameters in Bayesian decision tree learning, and extend our results to decision tree regression. We further consider the problem of tuning hyperparameters in pruning the decision tree for classical pruning algorithms including min-cost complexity pruning. We also study the interpretability of the learned decision trees and introduce a data-driven approach for optimizing the explainability versus accuracy trade-off using decision trees. Finally, we demonstrate the significance of our approach on real world datasets by learning data-specific decision trees which are simultaneously more accurate and interpretable.

Algorithms for playing in Stackelberg games have been deployed in real-world domains including airport security, anti-poaching efforts, and cyber-crime prevention. However, these algorithms often fail to take into consideration the additional information available to each player (e.g. traffic patterns, weather conditions, network congestion), a salient feature of reality which may significantly affect both players' optimal strategies. We formalize such settings as Stackelberg games with side information, in which both players observe an external context before playing. The leader commits to a (context-dependent) strategy, and the follower best-responds to both the leader's strategy and the context. We focus on the online setting in which a sequence of followers arrive over time, and the context may change from round-to-round. In sharp contrast to the non-contextual version, we show that it is impossible for the leader to achieve good performance (measured by regret) in the full adversarial setting. Motivated by our impossibility result, we show that no-regret learning is possible in two natural relaxations: the setting in which the sequence of followers is chosen stochastically and the sequence of contexts is adversarial, and the setting in which the sequence of contexts is stochastic and the sequence of followers is chosen by an adversary.

Unlabeled data is a key component of modern machine learning. In general, the role of unlabeled data is to impose a form of smoothness, usually from the similarity information encoded in a base kernel, such as the $\epsilon$-neighbor kernel or the adjacency matrix of a graph. This work revisits the classical idea of spectrally transformed kernel regression (STKR), and provides a new class of general and scalable STKR estimators able to leverage unlabeled data. Intuitively, via spectral transformation, STKR exploits the data distribution for which unlabeled data can provide additional information. First, we show that STKR is a principled and general approach, by characterizing a universal type of "target smoothness", and proving that any sufficiently smooth function can be learned by STKR. Second, we provide scalable STKR implementations for the inductive setting and a general transformation function, while prior work is mostly limited to the transductive setting. Third, we derive statistical guarantees for two scenarios: STKR with a known polynomial transformation, and STKR with kernel PCA when the transformation is unknown. Overall, we believe that this work helps deepen our understanding of how to work with unlabeled data, and its generality makes it easier to inspire new methods.

As larger deep learning models are hard to interpret, there has been a recent focus on generating explanations of these black-box models. In contrast, we may have apriori explanations of how models should behave. In this paper, we formalize this notion as learning from explanation constraints and provide a learning theoretic framework to analyze how such explanations can improve the learning of our models. One may naturally ask, "When would these explanations be helpful?" Our first key contribution addresses this question via a class of models that satisfies these explanation constraints in expectation over new data. We provide a characterization of the benefits of these models (in terms of the reduction of their Rademacher complexities) for a canonical class of explanations given by gradient information in the settings of both linear models and two layer neural networks. In addition, we provide an algorithmic solution for our framework, via a variational approximation that achieves better performance and satisfies these constraints more frequently, when compared to simpler augmented Lagrangian methods to incorporate these explanations. We demonstrate the benefits of our approach over a large array of synthetic and real-world experiments.

We study online meta-learning with bandit feedback, with the goal of improving performance across multiple tasks if they are similar according to some natural similarity measure. As the first to target the adversarial online-within-online partial-information setting, we design meta-algorithms that combine outer learners to simultaneously tune the initialization and other hyperparameters of an inner learner for two important cases: multi-armed bandits (MAB) and bandit linear optimization (BLO). For MAB, the meta-learners initialize and set hyperparameters of the Tsallis-entropy generalization of Exp3, with the task-averaged regret improving if the entropy of the optima-in-hindsight is small. For BLO, we learn to initialize and tune online mirror descent (OMD) with self-concordant barrier regularizers, showing that task-averaged regret varies directly with an action space-dependent measure they induce. Our guarantees rely on proving that unregularized follow-the-leader combined with two levels of low-dimensional hyperparameter tuning is enough to learn a sequence of affine functions of non-Lipschitz and sometimes non-convex Bregman divergences bounding the regret of OMD.

The problem of designing learners that provide guarantees that their predictions are provably correct is of increasing importance in machine learning. However, learning theoretic guarantees have only been considered in very specific settings. In this work, we consider the design and analysis of reliable learners in challenging test-time environments as encountered in modern machine learning problems: namely `adversarial' test-time attacks (in several variations) and `natural' distribution shifts. In this work, we provide a reliable learner with provably optimal guarantees in such settings. We discuss computationally feasible implementations of the learner and further show that our algorithm achieves strong positive performance guarantees on several natural examples: for example, linear separators under log-concave distributions or smooth boundary classifiers under smooth probability distributions.

Solving a linear system $Ax=b$ is a fundamental scientific computing primitive for which numerous solvers and preconditioners have been developed. These come with parameters whose optimal values depend on the system being solved and are often impossible or too expensive to identify; thus in practice sub-optimal heuristics are used. We consider the common setting in which many related linear systems need to be solved, e.g. during a single numerical simulation. In this scenario, can we sequentially choose parameters that attain a near-optimal overall number of iterations, without extra matrix computations? We answer in the affirmative for Successive Over-Relaxation (SOR), a standard solver whose parameter $\omega$ has a strong impact on its runtime. For this method, we prove that a bandit online learning algorithm -- using only the number of iterations as feedback -- can select parameters for a sequence of instances such that the overall cost approaches that of the best fixed $\omega$ as the sequence length increases. Furthermore, when given additional structural information, we show that a contextual bandit method asymptotically achieves the performance of the instance-optimal policy, which selects the best $\omega$ for each instance. Our work provides the first learning-theoretic treatment of high-precision linear system solvers and the first end-to-end guarantees for data-driven scientific computing, demonstrating theoretically the potential to speed up numerical methods using well-understood learning algorithms.

Data-driven algorithm design is a promising, learning-based approach for beyond worst-case analysis of algorithms with tunable parameters. An important open problem is the design of computationally efficient data-driven algorithms for combinatorial algorithm families with multiple parameters. As one fixes the problem instance and varies the parameters, the "dual" loss function typically has a piecewise-decomposable structure, i.e. is well-behaved except at certain sharp transition boundaries. In this work we initiate the study of techniques to develop efficient ERM learning algorithms for data-driven algorithm design by enumerating the pieces of the sum dual loss functions for a collection of problem instances. The running time of our approach scales with the actual number of pieces that appear as opposed to worst case upper bounds on the number of pieces. Our approach involves two novel ingredients -- an output-sensitive algorithm for enumerating polytopes induced by a set of hyperplanes using tools from computational geometry, and an execution graph which compactly represents all the states the algorithm could attain for all possible parameter values. We illustrate our techniques by giving algorithms for pricing problems, linkage-based clustering and dynamic-programming based sequence alignment.