The prediction accuracy of machine learning methods is steadily increasing, but the calibration of their uncertainty predictions poses a significant challenge. Numerous works focus on obtaining well-calibrated predictive models, but less is known about reliably assessing model calibration. This limits our ability to know when algorithms for improving calibration have a real effect, and when their improvements are merely artifacts due to random noise in finite datasets. In this work, we consider detecting mis-calibration of predictive models using a finite validation dataset as a hypothesis testing problem. The null hypothesis is that the predictive model is calibrated, while the alternative hypothesis is that the deviation from calibration is sufficiently large. We find that detecting mis-calibration is only possible when the conditional probabilities of the classes are sufficiently smooth functions of the predictions. When the conditional class probabilities are Holder continuous, we propose T-Cal, a minimax optimal test for calibration based on a debiased plug-in estimator of the $\ell_2$-Expected Calibration Error (ECE). We further propose adaptive T-Cal, a version that is adaptive to unknown smoothness. We verify our theoretical findings with a broad range of experiments, including with several popular deep neural net architectures and several standard post-hoc calibration methods. T-Cal is a practical general-purpose tool, which---combined with classical tests for discrete-valued predictors---can be used to test the calibration of virtually any probabilistic classification method.
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Reinforcement Learning
Real-time inference is a challenge of real-world reinforcement learning due to temporal differences in time-varying environments: the system collects data from the past, updates the decision model in the present, and deploys it in the future. We tackle a common belief that continually updating the decision is optimal to minimize the temporal gap. We propose forecasting an online reinforcement learning framework and show that strategically pausing decision updates yields better overall performance by effectively managing aleatoric uncertainty. Theoretically, we compute an optimal ratio between policy update and hold duration, and show that a non-zero policy hold duration provides a sharper upper bound on the dynamic regret. Our experimental evaluations on three different environments also reveal that a non-zero policy hold duration yields higher rewards compared to continuous decision updates.
Optimization · Optimization and Learning under Uncertainty
We study the infinite-horizon distributionally robust (DR) control of linear systems with quadratic costs, where disturbances have unknown, possibly time-correlated distribution within a Wasserstein-2 ambiguity set. We aim to minimize the worst-case expected regret—the excess cost of a causal policy compared to a non-causal one with access to future disturbance. Though the optimal policy lacks a finite-order state-space realization (i.e., it is non-rational), it can be characterized by a finite-dimensional parameter. Leveraging this, we develop an efficient frequency-domain algorithm to compute this optimal control policy and present a convex optimization method to construct a near-optimal state-space controller that approximates the optimal non-rational controller in the $\mathit{H}_\infty$-norm. This approach avoids solving a computationally expensive semi-definite program (SDP) that scales with the time horizon in the finite-horizon setting.
Theory · Probabilistic Methods
As artificial intelligence (AI) / machine learning (ML) gain widespread adoption, practitioners are increasingly seeking means to quantify and control the risk these systems incur. This challenge is especially salient when such systems have autonomy to collect their own data, such as in black-box optimization and active learning, where their actions induce sequential feedback-loop shifts in the data distribution. Conformal prediction is a promising approach to uncertainty and risk quantification, but prior variants' validity guarantees have assumed some form of ``quasi-exchangeability'' on the data distribution, thereby excluding many types of sequential shifts. In this paper we prove that conformal prediction can theoretically be extended to *any* joint data distribution, not just exchangeable or quasi-exchangeable ones. Although the most general case is exceedingly impractical to compute, for concrete practical applications we outline a procedure for deriving specific conformal algorithms for any data distribution, and we use this procedure to derive tractable algorithms for a series of AI/ML-agent-induced covariate shifts. We evaluate the proposed algorithms empirically on synthetic black-box optimization and active learning tasks.
Optimization · Optimization and Learning under Uncertainty
Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, it is hard or impossible to know in advance which designs are feasible due to some physical or system limitations. These issues lead to an even more challenging problem of optimizing an unknown function with unknown constraints. In this paper, we observe that in such scenarios optimal solution typically lies on the boundary between feasible and infeasible regions of the design space, making it considerably more difficult than that with interior optima. Inspired by this observation, we propose BE-CBO, a new Bayesian optimization method that efficiently explores the boundary between feasible and infeasible designs. To identify the boundary, we learn the constraints with an ensemble of neural networks that outperform the standard Gaussian Processes for capturing complex boundaries. Our method demonstrates superior performance against state-of-the-art methods through comprehensive experiments on synthetic and real-world benchmarks. Code available at: https://github.com/yunshengtian/BE-CBO
Optimization · Optimization and Learning under Uncertainty
Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs, linearized Laplace approximations, and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) deep ensembles perform relatively poorly; (v) infinite-width BNNs are particularly promising, especially in high dimensions.
Reinforcement Learning · Planning
We study the problem of modeling a population of agents pursuing unknown goals subject to unknown computational constraints. In standard models of bounded rationality, sub-optimal decision-making is simulated by adding homoscedastic noise to optimal decisions rather than actually simulating constrained inference. In this work, we introduce a latent inference budget model (L-IBM) that models these constraints explicitly, via a latent variable (inferred jointly with a model of agents’ goals) that controls the runtime of an iterative inference algorithm. L-IBMs make it possible to learn agent models using data from diverse populations of suboptimal actors. In three modeling tasks—inferring navigation goals from routes, inferring communicative intents from human utterances, and predicting next moves in human chess games—we show that L-IBMs match or outperforms Boltzmann models of decision-making under uncertainty. Moreover, the inferred inference budgets are themselves meaningful, efficient to compute, and correlated with measures of player skill, partner skill and task difficulty.
Optimization · Optimization and Learning under Uncertainty
We study contextual stochastic optimization problems. Optimization problems have uncertain parameters stemming from unknown, context-dependent, distributions. Due to the inherent uncertainty in these problems, one is often interested not only in minimizing expected cost, but also to be robust and protect against worst case scenarios. We propose a novel method that combines the learning stage with knowledge of the downstream optimization task. The method prescribes decisions which aim to maximize the likelihood that the cost is below a (user-controlled) threshold. The key idea is (1) to discretize the feasible region into subsets so that the uncertain objective function can be well approximated deterministically within each subset, and (2) devise a secondary optimization problem to prescribe decisions by integrating the individual approximations determined in step (1). We provide theoretical guarantees bounding the underlying regret of decisions proposed by our method. In addition, experimental results demonstrate that our approach is competitive in terms of average regret and yields more robust solutions than other methods proposed in the literature, including up to 20 times lower worst-case cost on a real-world electricity generation problem.
Optimization · Optimization and Learning under Uncertainty
Robust optimization provides a mathematical framework for modeling and solving decision-making problems under worst-case uncertainty. This work addresses two-stage robust optimization (2RO) problems (also called *adjustable robust optimization*), wherein first-stage and second-stage decisions are made before and after uncertainty is realized, respectively. This results in a nested min-max-min optimization problem which is extremely challenging computationally, especially when the decisions are discrete. We propose Neur2RO, an efficient machine learning-driven instantiation of column-and-constraint generation (CCG), a classical iterative algorithm for 2RO. Specifically, we learn to estimate the value function of the second-stage problem via a novel neural network architecture that is easy to optimize over by design. Embedding our neural network into CCG yields high-quality solutions quickly as evidenced by experiments on two 2RO benchmarks, knapsack and capital budgeting. For knapsack, Neur2RO finds solutions that are within roughly $2$% of the best-known values in a few seconds compared to the three hours of the state-of-the-art exact branch-and-price algorithm; for larger and more complex instances, Neur2RO finds even better solutions. For capital budgeting, Neur2RO outperforms three variants of the $k$-adaptability algorithm, particularly on the largest instances, with a $10$ to $100$-fold reduction in solution time. Our code and data are available at https://github.com/khalil-research/Neur2RO.
Optimization · Optimization and Learning under Uncertainty
We consider the distributionally robust optimization (DRO) problem, wherein a learner optimizes the worst-case empirical risk achievable by reweighing the observed training examples. We present Prospect, a stochastic gradient-based algorithm that only requires tuning a single learning rate hyperparameter, and prove that it enjoys linear convergence for smooth regularized losses. This contrasts with previous algorithms that either require tuning multiple hyperparameters or potentially fail to converge due to biased gradient estimates or inadequate regularization. Empirically, we show that Prospect can converge 2-3x faster than baselines such as SGD and stochastic saddle-point methods on distribution shift and fairness benchmarks spanning tabular, vision, and language domains.
Probabilistic Methods · Variational Inference
Bayesian neural networks (BNNs) offer uncertainty quantification but come with the downside of substantially increased training and inference costs. Sparse BNNs have been investigated for efficient inference, typically by either slowly introducing sparsity throughout the training or by post-training compression of dense BNNs. The dilemma of how to cut down massive training costs remains, particularly given the requirement to learn about the uncertainty. To solve this challenge, we introduce Sparse Subspace Variational Inference (SSVI), the first fully sparse BNN framework that maintains a consistently sparse Bayesian model throughout the training and inference phases. Starting from a randomly initialized low-dimensional sparse subspace, our approach alternately optimizes the sparse subspace basis selection and its associated parameters. While basis selection is characterized as a non-differentiable problem, we approximate the optimal solution with a removal-and-addition strategy, guided by novel criteria based on weight distribution statistics. Our extensive experiments show that SSVI sets new benchmarks in crafting sparse BNNs, achieving, for instance, a 10-20× compression in model size with under 3\% performance drop, and up to 20× FLOPs reduction during training. Remarkably, SSVI also demonstrates enhanced robustness to hyperparameters, reducing the need for intricate tuning in VI and occasionally even surpassing VI-trained dense BNNs.
Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning
Synthetic data (Sim) drawn from simulators have emerged as a popular alternativefor training models where acquiring annotated real-world images is difficult. However, transferring models trained on synthetic images to real-world applicationscan be challenging due to appearance disparities. A commonly employed solution to counter this Sim2Real gap is unsupervised domain adaptation, where models are trained using labeled Sim data and unlabeled Real data. Mispredictions made by such Sim2Real adapted models are often associated with miscalibration – stemming from overconfident predictions on real data. In this paper, we introduce AUGCAL, a simple training-time patch for unsupervised adaptation that improves Sim2Real adapted models by – (1) reducing overall miscalibration, (2) reducing overconfidence in incorrect predictions and (3) improving confidence score reliability by better guiding misclassification detection – all while retaining or improving Sim2Real performance. Given a base Sim2Real adaptation algorithm, at training time, AUGCAL involves replacing vanilla Sim images with strongly augmented views (AUG intervention) and additionally optimizing for a training time calibration loss on augmented Sim predictions (CAL intervention). We motivate AUGCAL using a brief analytical justification of how to reduce miscalibration on unlabeled REAL data. Through our experiments, we empirically show the efficacy of AUGCAL across multiple adaptation methods, backbones, tasks and shifts.
Dyna-style model-based reinforcement learning contains two phases: model rollouts to generate sample for policy learning and real environment exploration using current policy for dynamics model learning. However, due to the complex real-world environment, it is inevitable to learn an imperfect dynamics model with model prediction error, which can further mislead policy learning and result in sub-optimal solutions. In this paper, we propose $\texttt{COPlanner}$, a planning-driven framework for model-based methods to address the inaccurately learned dynamics model problem with conservative model rollouts and optimistic environment exploration. $\texttt{COPlanner}$ leverages an uncertainty-aware policy-guided model predictive control (UP-MPC) component to plan for multi-step uncertainty estimation. This estimated uncertainty then serves as a penalty during model rollouts and as a bonus during real environment exploration respectively, to choose actions. Consequently, $\texttt{COPlanner}$ can avoid model uncertain regions through conservative model rollouts, thereby alleviating the influence of model error. Simultaneously, it explores high-reward model uncertain regions to reduce model error actively through optimistic real environment exploration. $\texttt{COPlanner}$ is a plug-and-play framework that can be applied to any dyna-style model-based methods. Experimental results on a series of proprioceptive and visual continuous control tasks demonstrate that both sample efficiency and asymptotic performance of strong model-based methods are significantly improved combined with $\texttt{COPlanner}$.
Optimization · Zero-order and Black-box Optimization
In Causal Bayesian Optimization (CBO), an agent intervenes on a structural causal model with known graph but unknown mechanisms to maximize a downstream reward variable. In this paper, we consider the generalization where other agents or external events also intervene on the system, which is key for enabling adaptiveness to non-stationarities such as weather changes, market forces, or adversaries. We formalize this generalization of CBO as Adversarial Causal Bayesian Optimization (ACBO) and introduce the first algorithm for ACBO with bounded regret: Causal Bayesian Optimization with Multiplicative Weights (CBO-MW). Our approach combines a classical online learning strategy with causal modeling of the rewards. To achieve this, it computes optimistic counterfactual reward estimates by propagating uncertainty through the causal graph. We derive regret bounds for CBO-MW that naturally depend on graph-related quantities. We further propose a scalable implementation for the case of combinatorial interventions and submodular rewards. Empirically, CBO-MW outperforms non-causal and non-adversarial Bayesian optimization methods on synthetic environments and environments based on real-word data. Our experiments include a realistic demonstration of how CBO-MW can be used to learn users' demand patterns in a shared mobility system and reposition vehicles in strategic areas.
Recent studies have shown that the regret of reinforcement learning (RL) can be polylogarithmic in the planning horizon $H$. However, it remains an open question whether such a result holds for adversarial RL. In this paper, we answer this question affirmatively by proposing the first horizon-free policy search algorithm. To tackle the challenges caused by exploration and adversarially chosen reward over episodes, our algorithm employs (1) a variance-uncertainty-aware weighted least square estimator for the transition kernel; and (2) an occupancy measure-based technique for the online search of a stochastic policy. We show that our algorithm achieves an $\tilde{O}\big((d+\log |\mathcal{S}|)\sqrt{K} + d^2\big)$ regret with full-information feedback, where $d$ is the dimension of a known feature mapping linearly parametrizing the unknown transition kernel of the MDP, $K$ is the number of episodes, $|\mathcal{S}|$ is the cardinality of the state space. We also provide hardness results to justify the near optimality of our algorithm and the inevitability of $\log|\mathcal{S}|$ in the regret bound.
Reinforcement Learning · Batch/Offline
Offline reinforcement learning (RL) is a compelling framework for learning optimal policies from past experiences without additional interaction with the environment. Nevertheless, offline RL inevitably faces the problem of distributional shifts, where the states and actions encountered during policy execution may not be in the training dataset distribution. A common solution involves incorporating conservatism into the policy or the value function to safeguard against uncertainties and unknowns. In this work, we focus on achieving the same objectives of conservatism but from a different perspective. We propose COmpositional COnservatism with Anchor-seeking (COCOA) for offline RL, an approach that pursues conservatism in a _compositional_ manner on top of the transductive reparameterization (Netanyahu et al., 2023), which decomposes the input variable (the state in our case) into an anchor and its difference from the original input. Our COCOA seeks both in-distribution anchors and differences by utilizing the learned reverse dynamics model, encouraging conservatism in the compositional input space for the policy or value function. Such compositional conservatism is independent of and agnostic to the prevalent _behavioral_ conservatism in offline RL. We apply COCOA to four state-of-the-art offline RL algorithms and evaluate them on the D4RL benchmark, where COCOA generally improves the performance of each algorithm. The code is available at https://github.com/runamu/compositional-conservatism.
Social Aspects · Trustworthy Machine Learning
In deep learning, test-time adaptation has gained attention as a method for model fine-tuning without the need for labeled data. A prime exemplification is the recently proposed test-time prompt tuning for large-scale vision-language models such as CLIP. Unfortunately, these prompts have been mainly developed to improve accuracy, overlooking the importance of calibration, which is a crucial aspect for quantifying prediction uncertainty. However, traditional calibration methods rely on substantial amounts of labeled data, making them impractical for test-time scenarios. To this end, this paper explores calibration during test-time prompt tuning by leveraging the inherent properties of CLIP. Through a series of observations, we find that the prompt choice significantly affects the calibration in CLIP, where the prompts leading to higher text feature dispersion result in better-calibrated predictions. Introducing the Average Text Feature Dispersion (ATFD), we establish its relationship with calibration error and present a novel method, Calibrated Test-time Prompt Tuning (C-TPT), for optimizing prompts during test-time with enhanced calibration. Through extensive experiments on different CLIP architectures and datasets, we show that C-TPT can effectively improve the calibration of test-time prompt tuning without needing labeled data. The code is publicly accessible at https://github.com/hee-suk-yoon/C-TPT.
Reinforcement Learning · Deep RL
Deploying reinforcement learning (RL) systems requires robustness to uncertainty and model misspecification, yet prior robust RL methods typically only study noise introduced independently across time. However, practical sources of uncertainty are usually coupled across time.We formally introduce temporally-coupled perturbations, presenting a novel challenge for existing robust RL methods. To tackle this challenge, we propose GRAD, a novel game-theoretic approach that treats the temporally-coupled robust RL problem as a partially-observable two-player zero-sum game. By finding an approximate equilibrium within this game, GRAD optimizes for general robustness against temporally-coupled perturbations. Experiments on continuous control tasks demonstrate that, compared with prior methods, our approach achieves a higher degree of robustness to various types of attacks on different attack domains, both in settings with temporally-coupled perturbations and decoupled perturbations.
Optimization · Optimization and Learning under Uncertainty
Fast changing states or volatile environments pose a significant challenge to online optimization, which needs to perform rapid adaptation under limited observation. In this paper, we give query and regret optimal bandit algorithms under the strict notion of strongly adaptive regret, which measures the maximum regret over any contiguous interval $I$. Due to its worst-case nature, there is an almost-linear $\Omega(|I|^{1-\epsilon})$ regret lower bound, when only one query per round is allowed [Daniely el al, ICML 2015]. Surprisingly, with just two queries per round, we give Strongly Adaptive Bandit Learner (StABL) that achieves $\widetilde{O}(\sqrt{n|I|})$ adaptive regret for multi-armed bandits with $n$ arms. The bound is tight and cannot be improved in general. Our algorithm leverages a multiplicative update scheme of varying stepsizes and a carefully chosen observation distribution to control the variance. Furthermore, we extend our results and provide optimal algorithms in the bandit convex optimization setting. Finally, we empirically demonstrate the superior performance of our algorithms under volatile environments and for downstream tasks, such as algorithm selection for hyperparameter optimization.
Reinforcement Learning · Deep RL
Primal-dual safe RL methods commonly perform iterations between the primal update of the policy and the dual update of the Lagrange Multiplier. Such a training paradigm is highly susceptible to the error in cumulative cost estimation since this estimation serves as the key bond connecting the primal and dual update processes. We show that this problem causes significant underestimation of cost when using off-policy methods, leading to the failure to satisfy the safety constraint. To address this issue, we propose conservative policy optimization, which learns a policy in a constraint-satisfying area by considering the uncertainty in cost estimation. This improves constraint satisfaction but also potentially hinders reward maximization. We then introduce local policy convexification to help eliminate such suboptimality by gradually reducing the estimation uncertainty. We provide theoretical interpretations of the joint coupling effect of these two ingredients and further verify them by extensive experiments. Results on benchmark tasks show that our method not only achieves an asymptotic performance comparable to state-of-the-art on-policy methods while using much fewer samples, but also significantly reduces constraint violation during training. Our code is available at https://github.com/ZifanWu/CAL.