We study deployment-efficient reward-free exploration with linear function approximation, where the goal is to explore a linear Markov Decision Process (MDP) without revealing the reward function, while minimizing the number of distinct policies implemented during learning. By ``deployment efficient'', we mean algorithms that require few policies deployed during exploration -- crucial in real-world applications where such deployments are costly or disruptive. We design a novel reinforcement learning algorithm that achieves near-optimal deployment efficiency for linear MDPs in the reward-free setting, using at most $H$ exploration policies during execution (where $H$ is the horizon length), while maintaining sample complexity polynomial in feature dimension and horizon length. Unlike previous approaches with similar deployment efficiency guarantees, our algorithm's sample complexity is independent of the reachability or explorability coefficients of the underlying MDP, which can be arbitrarily small and lead to unbounded sample complexity in certain cases -- directly addressing an open problem from prior work. Our technical contributions include a data-dependent method for truncating state-action pairs in linear MDPs, efficient offline policy evaluation and optimization algorithms for these truncated MDPs, and a careful integration of these components to implement reward-free exploration with linear function approximation without sacrificing deployment efficiency.
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Theory · Game Theory
We study the problem of designing procurement auctions for the strategic uncapacitated facility location problem: a company needs to procure a set of facility locations in order to serve its customers and each facility location is owned by a strategic agent. Each owner has a private cost for providing access to their facility (e.g., renting it or selling it to the company) and needs to be compensated accordingly. The goal is to design truthful auctions that decide which facilities the company should procure and how much to pay the corresponding owners, aiming to minimize the total cost, i.e., the monetary cost paid to the owners and the connection cost suffered by the customers (their distance to the nearest facility). We evaluate the performance of these auctions using the \emph{frugality ratio}. We first analyze the performance of the classic VCG auction in this context and prove that its frugality ratio is exactly $3$. We then leverage the learning-augmented framework and design auctions that are augmented with predictions regarding the owners' private costs. Specifically, we propose a family of learning-augmented auctions that achieve significant payment reductions when the predictions are accurate, leading to much better frugality ratios. At the same time, we demonstrate that these auctions remain robust even if the predictions are arbitrarily inaccurate, and maintain reasonable frugality ratios even under adversarially chosen predictions. We finally provide a family of ``error-tolerant'' auctions that maintain improved frugality ratios even if the predictions are only approximately accurate, and we provide upper bounds on their frugality ratio as a function of the prediction error.
Probabilistic Methods · Bayesian Models and Methods
Uncertainty-aware meta-learning aims not only for rapid adaptation to new tasks but also for reliable uncertainty estimation under limited supervision. Neural Processes (NPs) offer a flexible solution by learning implicit stochastic processes directly from data, often using a global latent variable to capture functional uncertainty. However, we empirically find that variational posteriors for this global latent variable are frequently miscalibrated, limiting both predictive accuracy and the reliability of uncertainty estimates. To address this issue, we propose Test Time Scaling for Neural Processes (TTSNPs), a sequential inference framework based on Sequential Monte Carlo Sampler (SMCS) that refines latent samples at test time without modifying the pre-trained NP model. TTSNPs iteratively transform variational samples into better approximations of the true posterior using neural transition kernels, significantly improving both prediction quality and uncertainty calibration. This makes NPs more robust and trustworthy, extending applicability to various scenarios requiring well-calibrated uncertainty estimates.
Probabilistic Methods · Gaussian Processes
Gaussian processes (GPs) are widely used for regression and optimization tasks such as Bayesian optimization (BO) due to their expressiveness and principled uncertainty estimates. However, in settings with large datasets corrupted by outliers, standard GPs and their sparse approximations struggle with computational tractability and robustness. We introduce Robust Computation-aware Gaussian Process (RCaGP), a novel GP model that jointly addresses these challenges by combining a principled treatment of approximation-induced uncertainty with robust generalized Bayesian updating. The key insight is that robustness and approximation-awareness are not orthogonal but intertwined: approximations can exacerbate the impact of outliers, and mitigating one without the other is insufficient. Unlike previous work that focuses narrowly on either robustness or approximation quality, RCaGP combines both in a principled and scalable framework, thus effectively managing both outliers and computational uncertainties introduced by approximations such as low-rank matrix multiplications. Our model ensures more conservative and reliable uncertainty estimates, a property we rigorously demonstrate. Additionally, we establish a robustness property and show that the mean function is key to preserving it, motivating a tailored model selection scheme for robust mean functions. Empirical results confirm that solving these challenges jointly leads to superior performance across both clean and outlier-contaminated settings, both on regression and high-throughput Bayesian optimization benchmarks.
Theory · Reinforcement Learning and Planning
Online reinforcement learning (RL) with complex function approximations such as transformers and deep neural networks plays a significant role in the modern practice of artificial intelligence. Despite its popularity and importance, balancing the fundamental trade-off between exploration and exploitation remains a long-standing challenge; in particular, we are still in lack of efficient and practical schemes that are backed by theoretical performance guarantees. Motivated by recent developments in exploration via optimistic regularization, this paper provides an interpretation of the principle of optimism through the lens of primal-dual optimization. From this fresh perspective, we set forth a new value-incentivized actor-critic (VAC) method, which optimizes a single easy-to-optimize objective integrating exploration and exploitation --- it promotes state-action and policy estimates that are both consistent with collected data transitions and result in higher value functions. Theoretically, the proposed VAC method has near-optimal regret guarantees under linear Markov decision processes (MDPs) in both finite-horizon and infinite-horizon settings, which can be extended to the general function approximation setting under appropriate assumptions.
Optimization · Optimization and Learning under Uncertainty
As deep learning models continue to scale, the growing computational demands have amplified the need for effective coreset selection techniques. Coreset selection aims to accelerate training by identifying small, representative subsets of data that approximate the performance of the full dataset. Among various approaches, gradient-based methods stand out due to their strong theoretical underpinnings and practical benefits, particularly under limited data budgets. However, these methods face challenges such as naïve stochastic gradient descent (SGD) acting as a surprisingly strong baseline and the breakdown of representativeness due to loss curvature mismatches over time. In this work, we propose a novel framework that addresses these limitations. First, we establish a connection between posterior sampling and loss landscapes, enabling robust coreset selection even in high-data-corruption scenarios. Second, we introduce a smoothed loss function based on posterior sampling onto the model weights, enhancing stability and generalization while maintaining computational efficiency. We also present a novel convergence analysis for our sampling-based coreset selection method. Finally, through extensive experiments, we demonstrate how our approach achieves faster training and enhanced generalization across diverse datasets than the current state of the art.
Deep Learning · Everything Else
Motivated by applications for set containment problems, we consider the following fundamental problem: can we design set-to-vector functions so that the natural partial order on sets is preserved, namely $S\subseteq T \text{ if and only if } F(S)\leq F(T) $. We call functions satisfying this property \emph{Monotone and Separating (MAS)} set functions. We establish lower and upper bounds for the vector dimension necessary to obtain MAS functions, as a function of the cardinality of the multisets and the underlying ground set. In the important case of an infinite ground set, we show that MAS functions do not exist, but provide a model called \our\ which provably enjoys a relaxed MAS property we name 'weakly MAS' and is stable in the sense of Holder continuity. We also show that MAS functions can be used to construct universal models which are monotone by construction, and can approximate all monotone set functions. Experimentally, we consider a variety of set containtment tasks. The experiments show the benefit of using our \our\ model, in comparsion with standard set models which do not incorporate set containment as an inductive bias.
Probabilistic Methods
Latent stochastic differential equation (SDE) models are important tools for the unsupervised discovery of dynamical systems from data, with applications ranging from engineering to neuroscience. In these complex domains, exact posterior inference of the latent state path is typically intractable, motivating the use of approximate methods such as variational inference (VI). However, existing VI methods for inference in latent SDEs often suffer from slow convergence and numerical instability. Here, we propose SDE Inference via Natural Gradients (SING), a method that leverages natural gradient VI to efficiently exploit the underlying geometry of the model and variational posterior. SING enables fast and reliable inference in latent SDE models by approximating intractable integrals and parallelizing computations in time. We provide theoretical guarantees that SING will approximately optimize the intractable, continuous-time objective of interest. Moreover, we demonstrate that better state inference enables more accurate estimation of nonlinear drift functions using, for example, Gaussian process SDE models. SING outperforms prior methods in state inference and drift estimation on a variety of datasets, including a challenging application to modeling neural dynamics in freely behaving animals. Altogether, our results illustrate the potential of SING as a tool for accurate inference in complex dynamical systems, especially those characterized by limited prior knowledge and non-conjugate structure.
Applications · Time Series
State-Space Models (SSMs) have proven to be powerful tools for online function approximation and for modeling long-range dependencies in sequential data. While recent methods such as HiPPO have demonstrated strong performance using a few polynomial bases, they remain limited by their reliance on closed-form solutions for specific, well-behaved bases. The SaFARi framework generalizes this approach, enabling the construction of SSMs from arbitrary frames, including non-orthogonal and redundant ones, thus allowing an infinite diversity of possible "species'' within the SSM family. In this paper, we introduce WaLRUS (Wavelets for Long-range Representation Using SSMs), a new species of SaFARi built from Daubechies wavelet frames. We instantiate two variants, scaled-Walrus and translated-Walrus, and show that their multiresolution and localized nature offers significant advantages in representing non-smooth and transient signals. We compare Walrus to HiPPO-based models and demonstrate improved accuracy, better numerical properties, and more efficient implementations for online function approximation tasks.
Deep Learning · Graph Neural Networks
Random walk neural networks (RWNNs) have emerged as a promising approach for graph representation learning, leveraging recent advances in sequence models to process random walks. However, under realistic sampling constraints, RWNNs often fail to capture global structure even in small graphs due to incomplete node and edge coverage, limiting their expressivity. To address this, we propose \textit{random search neural networks} (RSNNs), which operate on random searches, each of which guarantees full node coverage. Theoretically, we demonstrate that in sparse graphs, only $O(\log |V|)$ searches are needed to achieve full edge coverage, substantially reducing sampling complexity compared to the $O(|V|)$ walks required by RWNNs (assuming walk lengths scale with graph size). Furthermore, when paired with universal sequence models, RSNNs are universal approximators. We lastly show RSNNs are probabilistically invariant to graph isomorphisms, ensuring their expectation is an isomorphism-invariant graph function. Empirically, RSNNs consistently outperform RWNNs on molecular and protein benchmarks, achieving comparable or superior performance with up to 16$\times$ fewer sampled sequences. Our work bridges theoretical and practical advances in random walk based approaches, offering an efficient and expressive framework for learning on sparse graphs.
Decomposing motor units through elimination for real-time intention driven assistive neurotechnology
Applications · Neuroscience, Cognitive Science
Extracting neural signals at the single motor neuron level provides an optimal control signal for neuroprosthetic applications. However, current algorithms to decompose motor units from high-density electromyography (HD-EMG) are time-consuming and inconsistent, limiting their application to controlled scenarios in a research setting. We introduce MUelim, an algorithm for efficient motor unit decomposition that uses approximate joint diagonalization with a subtractive approach to rapidly identify and refine candidate sources. The algorithm incorporates an extend-lag procedure to augment data for enhanced source separability prior to diagonalization. By systematically iterating and eliminating redundant or noisy sources, MUelim achieves high decomposition accuracy while significantly reducing computational complexity, making it well-suited for real-time applications. We validate MUelim by demonstrating its ability to extract motor units in both simulated and physiological HD-EMG grid data. Across six healthy participants performing ramp and maximum voluntary contraction paradigms, MUelim achieves up to a 36$\times$ speed increase compared to existing state-of-the-art methods while decomposing a similar number of high signal-to-noise sources. Furthermore, we showcase a real-world application of MUelim in a clinical setting in which an individual with spinal cord injury controlled an EMG-driven neuroprosthetic to perform functional tasks. We demonstrate the ability to decode motor intent in real-time using a spiking neural network trained on the decomposed motor unit spike trains to trigger functional electrical stimulation patterns that evoke hand movements during task practice therapy. We show that motor unit-based decoding enables nuanced motor control, highlighting the potential of MUelim to advance assistive neurotechnology and rehabilitation through precise, intention-driven neuroprosthetic systems.
Probabilistic Methods · Bayesian Models and Methods
Density estimation is essential for generative modeling, particularly with the rise of modern neural networks. While existing methods capture complex data distributions, they often lack interpretability and uncertainty quantification. Bayesian nonparametric methods, especially the \polya tree, offer a robust framework that addresses these issues by accurately capturing function behavior over small intervals. Traditional techniques like Markov chain Monte Carlo (MCMC) face high computational complexity and scalability limitations, hindering the use of Bayesian nonparametric methods in deep learning. To tackle this, we introduce the variational \polya tree (VPT) model, which employs stochastic variational inference to compute posterior distributions. This model provides a flexible, nonparametric Bayesian prior that captures latent densities and works well with stochastic gradient optimization. We also leverage the joint distribution likelihood for a more precise variational posterior approximation than traditional mean-field methods. We evaluate the model performance on both real data and images, and demonstrate its competitiveness with other state-of-the-art deep density estimation methods. We also explore its ability in enhancing interpretability and uncertainty quantification. Code is available at \url{https://github.com/howardchanth/var-polya-tree}.
Theory · Learning Theory
Optimal transport (OT) provides a powerful framework for comparing and transforming probability distributions, with wide applications in generative modeling, AI4Science and statistical inference. However, existing estimation theory typically requires stringent smoothness conditions on the underlying Brenier potentials and assumes bounded distribution supports, limiting practical applicability. In this paper, we introduce a unified theoretical framework for semi-dual OT map estimation that relaxes both of these restrictions. Building on sieved convex conjugate, our framework has two key contributions: (i) a new map stability bounds that holds without any second-order regularity assumptions on the true Brenier potentials, and (ii) an oracle inequality that cleanly decomposes the estimation error into statistical error, sieved bias, and approximation error. Specifically, our approximation error is measured in the $L^\infty$ norm rather than Sobolev norm in the existing results, aligning more naturally with classical approximation theory. Leveraging these tools, we provide statistical error of semi-dual estimators with mild and verifiable conditions on the true OT map. Moreover, we establish the first theoretical guarantee for deep neural network OT map estimator between general distributions, with Tanh network function class as an example.
Social Aspects · Fairness, Equity, Justice and Safety
Proportional fairness criteria inspired by democratic ideals of proportional representation have received growing attention in the clustering literature. Prior work has investigated them in two separate paradigms. Chen et al. [ICML 2019] study _centroid clustering_, in which each data point's loss is determined by its distance to a representative point (centroid) chosen in its cluster. Caragiannis et al. [NeurIPS 2024] study _non-centroid clustering_, in which each data point's loss is determined by its maximum distance to any other data point in its cluster. We generalize both paradigms to introduce _semi-centroid clustering_, in which each data point's loss is a combination of its centroid and non-centroid losses, and study two proportional fairness criteria---the core and, its relaxation, fully justified representation (FJR). Our main result is a novel algorithm which achieves a constant approximation to the core, in polynomial time, even when the distance metrics used for centroid and non-centroid loss measurements are different. We also derive improved results for more restricted loss functions and the weaker FJR criterion, and establish lower bounds in each case.
Probabilistic Methods · Gaussian Processes
Gaussian processes (GPs) play an essential role in biostatistics, scientific machine learning, and Bayesian optimization for their ability to provide probabilistic predictions and model uncertainty. However, GP inference struggles to scale to large datasets (which are common in modern applications), since it requires the solution of a linear system whose size scales quadratically with the number of samples in the dataset. We propose an approximate, distributed, accelerated sketch-and-project algorithm ($\texttt{ADASAP}$) for solving these linear systems, which improves scalability. We use the theory of determinantal point processes to show that the posterior mean induced by sketch-and-project rapidly converges to the true posterior mean. In particular, this yields the first efficient, condition number-free algorithm for estimating the posterior mean along the top spectral basis functions, showing that our approach is principled for GP inference. $\texttt{ADASAP}$ outperforms state-of-the-art solvers based on conjugate gradient and coordinate descent across several benchmark datasets and a large-scale Bayesian optimization task. Moreover, $\texttt{ADASAP}$ scales to a dataset with $> 3 \cdot 10^8$ samples, a feat which has not been accomplished in the literature.
Deep Learning · Generative Models and Autoencoders
The discovery of the *lazy neuron phenomenon* (Li et al., 2022), where fewer than 10% of the feedforward networks (FFN) parameters in trained Transformers are activated per token, has spurred significant interests in *activation sparsity* for enhancing large model efficiency. While notable progress has been made in translating such sparsity to wall-time benefits across CPUs, GPUs, and TPUs, modern Transformers have moved away from the ReLU activation function crucial to this phenomenon. Existing efforts on re-introducing activation sparsity, e.g., by reverting to ReLU or applying top-k masking, often degrade model quality, increase parameter count, or complicate training. Sparse attention, the application of sparse activation to the attention mechanism, often face similar challenges. This paper introduces the Spark Transformer, a novel architecture that achieves high activation sparsity in both FFN and the attention mechanism while maintaining model quality, parameter count, and standard training procedures. Our method realizes sparsity via top-$k$ masking for explicit control over sparsity level. Crucially, we introduce *statistical top-k*, a hardware-accelerator-friendly, linear-time approximate algorithm that avoids costly sorting and mitigates significant training slowdown from standard top-k operators. Furthermore, Spark Transformer reallocates existing FFN parameters and attention key embeddings to form a low-cost predictor for identifying activated entries. This design not only mitigates quality loss from enforced sparsity, but also enhances wall-time benefit. Pretrained with the Gemma-2 recipe, Spark Transformer demonstrates competitive performance on standard benchmarks while exhibiting significant sparsity: only 8\% of FFN neurons are activated, and each token attends to a maximum of 256 tokens. This translates to a 2.5x reduction in FLOPs, leading to decoding wall-time speedups of up to 1.79x on CPU and 1.40xon GPU.
Deep Learning · Everything Else
Neural networks are widely used for image–related tasks but typically demand considerable computing power. Once a network has been trained, however, its memory‑ and compute‑footprint can be reduced by compression. In this work, we focus on compression through tensorization and low‑rank representations. Whereas classical approaches search for a low‑rank approximation by minimizing an isotropic norm such as the Frobenius norm in weight‑space, we use data‑informed norms that measure the error in function space. Concretely, we minimize the change in the layer’s output distribution, which can be expressed as $\lVert (W - \widetilde{W}) \Sigma^{1/2}\rVert_F$ where $\Sigma^{1/2}$ is the square root of the covariance matrix of the layer’s input and $W$, $\widetilde{W}$ are the original and compressed weights. We propose new alternating least square algorithms for the two most common tensor decompositions (Tucker‑2 and CPD) that directly optimize the new norm. Unlike conventional compression pipelines, which almost always require post‑compression fine‑tuning, our data‑informed approach often achieves competitive accuracy without any fine‑tuning. We further show that the same covariance‑based norm can be transferred from one dataset to another with only a minor accuracy drop, enabling compression even when the original training dataset is unavailable. Experiments on several CNN architectures (ResNet‑18/50, and GoogLeNet) and datasets (ImageNet, FGVC‑Aircraft, Cifar10, and Cifar100) confirm the advantages of the proposed method.
Deep Learning · Everything Else
Training data attribution (TDA) provides insights into which training data is responsible for a learned model behavior. Gradient-based TDA methods such as influence functions and unrolled differentiation both involve a computation that resembles an inverse Hessian-vector product (iHVP), which is difficult to approximate efficiently. We introduce an algorithm (ASTRA) which uses the EKFAC-preconditioner on Neumann series iterations to arrive at an accurate iHVP approximation for TDA. ASTRA is easy to tune, requires fewer iterations than Neumann series iterations, and is more accurate than EKFAC-based approximations. Using ASTRA, we show that improving the accuracy of the iHVP approximation can significantly improve TDA performance.
Applications · Physics
Effectively leveraging prior knowledge of a system’s physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.
Optimization · Discrete Optimization
We consider the problem of maximizing a submodular function with access to a _noisy_ value oracle for the function instead of an exact value oracle. Similar to prior work, we assume that the noisy oracle is persistent in that multiple calls to the oracle for a specific set always return the same value. In this model, Hassidim and Singer (2017) design a $(1-1/e)$-approximation algorithm for monotone submodular maximization subject to a cardinality constraint, and Huang et al (2022) design a $(1-1/e)/2$-approximation algorithm for monotone submodular maximization subject to any arbitrary matroid constraint. In this paper, we design a meta-algorithm that allows us to take any "robust" algorithm for exact submodular maximization as a black box and transform it into an algorithm for the noisy setting while retaining the approximation guarantee. By using the meta-algorithm with the measured continuous greedy algorithm, we obtain a $(1-1/e)$-approximation (resp. $1/e$-approximation) for monotone (resp. non-monotone) submodular maximization subject to a matroid constraint under noise. Furthermore, by using the meta-algorithm with the double greedy algorithm, we obtain a $1/2$-approximation for unconstrained (non-monotone) submodular maximization under noise.