Yi-An Ma

Kyurae Kim, Yian Ma, Jacob R. Gardner · deepmind

We prove that black-box variational inference (BBVI) with control variates, particularly the sticking-the-landing (STL) estimator, converges at a geometric (traditionally called "linear") rate under perfect variational family specification. In particular, we prove a quadratic bound on the gradient variance of the STL estimator, one which encompasses misspecified variational families. Combined with previous works on the quadratic variance condition, this directly implies convergence of BBVI with the use of projected stochastic gradient descent. For the projection operator, we consider a domain with triangular scale matrices, which the projection onto is computable in $Θ(d)$ time, where $d$ is the dimensionality of the target posterior. We also improve existing analysis on the regular closed-form entropy gradient estimators, which enables comparison against the STL estimator, providing explicit non-asymptotic complexity guarantees for both.

Xunpeng Huang, Hanze Dong, Yifan Hao et al.

We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching problem into a mean estimation one. By estimating the means of the regularized posterior distributions, we derive a novel Monte Carlo sampling algorithm called reverse diffusion Monte Carlo (rdMC), which is distinct from the Markov chain Monte Carlo (MCMC) methods. We determine the sample size from the error tolerance and the properties of the posterior distribution to yield an algorithm that can approximately sample the target distribution with any desired accuracy. Additionally, we demonstrate and prove under suitable conditions that sampling with rdMC can be significantly faster than that with MCMC. For multi-modal target distributions such as those in Gaussian mixture models, rdMC greatly improves over the Langevin-style MCMC sampling methods both theoretically and in practice. The proposed rdMC method offers a new perspective and solution beyond classical MCMC algorithms for the challenging complex distributions.

Chaoyue Liu, Dmitriy Drusvyatskiy, Mikhail Belkin et al.

Modern machine learning paradigms, such as deep learning, occur in or close to the interpolation regime, wherein the number of model parameters is much larger than the number of data samples. In this work, we propose a regularity condition within the interpolation regime which endows the stochastic gradient method with the same worst-case iteration complexity as the deterministic gradient method, while using only a single sampled gradient (or a minibatch) in each iteration. In contrast, all existing guarantees require the stochastic gradient method to take small steps, thereby resulting in a much slower linear rate of convergence. Finally, we demonstrate that our condition holds when training sufficiently wide feedforward neural networks with a linear output layer.

Dongxia Wu, Matteo Chinazzi, Alessandro Vespignani et al.

Science and engineering fields use computer simulation extensively. These simulations are often run at multiple levels of sophistication to balance accuracy and efficiency. Multi-fidelity surrogate modeling reduces the computational cost by fusing different simulation outputs. Cheap data generated from low-fidelity simulators can be combined with limited high-quality data generated by an expensive high-fidelity simulator. Existing methods based on Gaussian processes rely on strong assumptions of the kernel functions and can hardly scale to high-dimensional settings. We propose Multi-fidelity Hierarchical Neural Processes (MF-HNP), a unified neural latent variable model for multi-fidelity surrogate modeling. MF-HNP inherits the flexibility and scalability of Neural Processes. The latent variables transform the correlations among different fidelity levels from observations to latent space. The predictions across fidelities are conditionally independent given the latent states. It helps alleviate the error propagation issue in existing methods. MF-HNP is flexible enough to handle non-nested high dimensional data at different fidelity levels with varying input and output dimensions. We evaluate MF-HNP on epidemiology and climate modeling tasks, achieving competitive performance in terms of accuracy and uncertainty estimation. In contrast to deep Gaussian Processes with only low-dimensional (< 10) tasks, our method shows great promise for speeding up high-dimensional complex simulations (over 7000 for epidemiology modeling and 45000 for climate modeling).

Nikki Lijing Kuang, Ming Yin, Mengdi Wang et al. · princeton

Recent studies in reinforcement learning (RL) have made significant progress by leveraging function approximation to alleviate the sample complexity hurdle for better performance. Despite the success, existing provably efficient algorithms typically rely on the accessibility of immediate feedback upon taking actions. The failure to account for the impact of delay in observations can significantly degrade the performance of real-world systems due to the regret blow-up. In this work, we tackle the challenge of delayed feedback in RL with linear function approximation by employing posterior sampling, which has been shown to empirically outperform the popular UCB algorithms in a wide range of regimes. We first introduce Delayed-PSVI, an optimistic value-based algorithm that effectively explores the value function space via noise perturbation with posterior sampling. We provide the first analysis for posterior sampling algorithms with delayed feedback in RL and show our algorithm achieves $\widetilde{O}(\sqrt{d^3H^3 T} + d^2H^2 E[τ])$ worst-case regret in the presence of unknown stochastic delays. Here $E[τ]$ is the expected delay. To further improve its computational efficiency and to expand its applicability in high-dimensional RL problems, we incorporate a gradient-based approximate sampling scheme via Langevin dynamics for Delayed-LPSVI, which maintains the same order-optimal regret guarantee with $\widetilde{O}(dHK)$ computational cost. Empirical evaluations are performed to demonstrate the statistical and computational efficacy of our algorithms.

Amin Karbasi, Nikki Lijing Kuang, Yi-An Ma et al.

Thompson sampling (TS) is widely used in sequential decision making due to its ease of use and appealing empirical performance. However, many existing analytical and empirical results for TS rely on restrictive assumptions on reward distributions, such as belonging to conjugate families, which limits their applicability in realistic scenarios. Moreover, sequential decision making problems are often carried out in a batched manner, either due to the inherent nature of the problem or to serve the purpose of reducing communication and computation costs. In this work, we jointly study these problems in two popular settings, namely, stochastic multi-armed bandits (MABs) and infinite-horizon reinforcement learning (RL), where TS is used to learn the unknown reward distributions and transition dynamics, respectively. We propose batched $\textit{Langevin Thompson Sampling}$ algorithms that leverage MCMC methods to sample from approximate posteriors with only logarithmic communication costs in terms of batches. Our algorithms are computationally efficient and maintain the same order-optimal regret guarantees of $\mathcal{O}(\log T)$ for stochastic MABs, and $\mathcal{O}(\sqrt{T})$ for RL. We complement our theoretical findings with experimental results.

Yi-An Ma, Teodor Vanislavov Marinov, Tong Zhang

This paper considers the generalization performance of differentially private convex learning. We demonstrate that the convergence analysis of Langevin algorithms can be used to obtain new generalization bounds with differential privacy guarantees for DP-SGD. More specifically, by using some recently obtained dimension-independent convergence results for stochastic Langevin algorithms with convex objective functions, we obtain $O(n^{-1/4})$ privacy guarantees for DP-SGD with the optimal excess generalization error of $\tilde{O}(n^{-1/2})$ for certain classes of overparameterized smooth convex optimization problems. This improves previous DP-SGD results for such problems that contain explicit dimension dependencies, so that the resulting generalization bounds become unsuitable for overparameterized models used in practical applications.

Kush Bhatia, Nikki Lijing Kuang, Yi-An Ma et al.

Variational inference has recently emerged as a popular alternative to the classical Markov chain Monte Carlo (MCMC) in large-scale Bayesian inference. The core idea is to trade statistical accuracy for computational efficiency. In this work, we study these statistical and computational trade-offs in variational inference via a case study in inferential model selection. Focusing on Gaussian inferential models (or variational approximating families) with diagonal plus low-rank precision matrices, we initiate a theoretical study of the trade-offs in two aspects, Bayesian posterior inference error and frequentist uncertainty quantification error. From the Bayesian posterior inference perspective, we characterize the error of the variational posterior relative to the exact posterior. We prove that, given a fixed computation budget, a lower-rank inferential model produces variational posteriors with a higher statistical approximation error, but a lower computational error; it reduces variance in stochastic optimization and, in turn, accelerates convergence. From the frequentist uncertainty quantification perspective, we consider the precision matrix of the variational posterior as an uncertainty estimate, which involves an additional statistical error originating from the sampling uncertainty of the data. As a consequence, for small datasets, the inferential model need not be full-rank to achieve optimal estimation error (even with unlimited computation budget).

Abhishek Roy, Geelon So, Yi-An Ma

In multi-objective optimization, a single decision vector must balance the trade-offs between many objectives. Solutions achieving an optimal trade-off are said to be Pareto optimal: these are decision vectors for which improving any one objective must come at a cost to another. But as the set of Pareto optimal vectors can be very large, we further consider a more practically significant Pareto-constrained optimization problem, where the goal is to optimize a preference function constrained to the Pareto set. We investigate local methods for solving this constrained optimization problem, which poses significant challenges because the constraint set is (i) implicitly defined, and (ii) generally non-convex and non-smooth, even when the objectives are. We define notions of optimality and stationarity, and provide an algorithm with a last-iterate convergence rate of $O(K^{-1/2})$ to stationarity when the objectives are strongly convex and Lipschitz smooth.

Sumanth Varambally, Yi-An Ma, Rose Yu

Discovering causal relationships from time series data is significant in fields such as finance, climate science, and neuroscience. However, contemporary techniques rely on the simplifying assumption that data originates from the same causal model, while in practice, data is heterogeneous and can stem from different causal models. In this work, we relax this assumption and perform causal discovery from time series data originating from a mixture of causal models. We propose a general variational inference-based framework called MCD to infer the underlying causal models as well as the mixing probability of each sample. Our approach employs an end-to-end training process that maximizes an evidence-lower bound for the data likelihood. We present two variants: MCD-Linear for linear relationships and independent noise, and MCD-Nonlinear for nonlinear causal relationships and history-dependent noise. We demonstrate that our method surpasses state-of-the-art benchmarks in causal discovery tasks through extensive experimentation on synthetic and real-world datasets, particularly when the data emanates from diverse underlying causal graphs. Theoretically, we prove the identifiability of such a model under some mild assumptions.

Ruijia Niu, Dongxia Wu, Kai Kim et al.

Multi-fidelity surrogate modeling aims to learn an accurate surrogate at the highest fidelity level by combining data from multiple sources. Traditional methods relying on Gaussian processes can hardly scale to high-dimensional data. Deep learning approaches utilize neural network based encoders and decoders to improve scalability. These approaches share encoded representations across fidelities without including corresponding decoder parameters. This hinders inference performance, especially in out-of-distribution scenarios when the highest fidelity data has limited domain coverage. To address these limitations, we propose Multi-fidelity Residual Neural Processes (MFRNP), a novel multi-fidelity surrogate modeling framework. MFRNP explicitly models the residual between the aggregated output from lower fidelities and ground truth at the highest fidelity. The aggregation introduces decoders into the information sharing step and optimizes lower fidelity decoders to accurately capture both in-fidelity and cross-fidelity information. We show that MFRNP significantly outperforms state-of-the-art in learning partial differential equations and a real-world climate modeling task. Our code is published at: https://github.com/Rose-STL-Lab/MFRNP

Yingyu Lin, Yi-An Ma, Yu-Xiang Wang et al.

Posterior sampling, i.e., exponential mechanism to sample from the posterior distribution, provides $\varepsilon$-pure differential privacy (DP) guarantees and does not suffer from potentially unbounded privacy breach introduced by $(\varepsilon,δ)$-approximate DP. In practice, however, one needs to apply approximate sampling methods such as Markov chain Monte Carlo (MCMC), thus re-introducing the unappealing $δ$-approximation error into the privacy guarantees. To bridge this gap, we propose the Approximate SAample Perturbation (abbr. ASAP) algorithm which perturbs an MCMC sample with noise proportional to its Wasserstein-infinity ($W_\infty$) distance from a reference distribution that satisfies pure DP or pure Gaussian DP (i.e., $δ=0$). We then leverage a Metropolis-Hastings algorithm to generate the sample and prove that the algorithm converges in $W_\infty$ distance. We show that by combining our new techniques with a localization step, we obtain the first nearly linear-time algorithm that achieves the optimal rates in the DP-ERM problem with strongly convex and smooth losses.

Veeramakali Vignesh Manivannan, Yasaman Jafari, Srikar Eranky et al.

The use of Large Language Models (LLMs) in climate science has recently gained significant attention. However, a critical issue remains: the lack of a comprehensive evaluation framework capable of assessing the quality and scientific validity of model outputs. To address this issue, we develop ClimaGen (Climate QA Generator), an adaptive learning framework that generates question-answer pairs from graduate textbooks with climate scientists in the loop. As a result, we present ClimaQA-Gold, an expert-annotated benchmark dataset alongside ClimaQA-Silver, a large-scale, comprehensive synthetic QA dataset for climate science. Finally, we develop evaluation strategies and compare different LLMs on our benchmarks. Our results offer novel insights into various approaches used to enhance knowledge of climate LLMs. The source code is publicly available at https://github.com/Rose-STL-Lab/genie-climaqa

Kun Wang, Sumanth Varambally, Duncan Watson-Parris et al.

Many important phenomena in scientific fields like climate, neuroscience, and epidemiology are naturally represented as spatiotemporal gridded data with complex interactions. Inferring causal relationships from these data is a challenging problem compounded by the high dimensionality of such data and the correlations between spatially proximate points. We present SPACY (SPAtiotemporal Causal discoverY), a novel framework based on variational inference, designed to model latent time series and their causal relationships from spatiotemporal data. SPACY alleviates the high-dimensional challenge by discovering causal structures in the latent space. To aggregate spatially proximate, correlated grid points, we use spatial factors, parametrized by spatial kernel functions, to map observational time series to latent representations. Theoretically, we generalize the problem to a continuous spatial domain and establish identifiability when the observations arise from a nonlinear, invertible function of the product of latent series and spatial factors. Using this approach, we avoid assumptions that are often unverifiable, including those about instantaneous effects or sufficient variability. Empirically, SPACY outperforms state-of-the-art baselines on synthetic data, even in challenging settings where existing methods struggle, while remaining scalable for large grids. SPACY also identifies key known phenomena from real-world climate data. An implementation of SPACY is available at https://github.com/Rose-STL-Lab/SPACY/

Lingkai Kong, Yuanqi Du, Wenhao Mu et al.

Addressing real-world optimization problems becomes particularly challenging when analytic objective functions or constraints are unavailable. While numerous studies have addressed the issue of unknown objectives, limited research has focused on scenarios where feasibility constraints are not given explicitly. Overlooking these constraints can lead to spurious solutions that are unrealistic in practice. To deal with such unknown constraints, we propose to perform optimization within the data manifold using diffusion models. To constrain the optimization process to the data manifold, we reformulate the original optimization problem as a sampling problem from the product of the Boltzmann distribution defined by the objective function and the data distribution learned by the diffusion model. Depending on the differentiability of the objective function, we propose two different sampling methods. For differentiable objectives, we propose a two-stage framework that begins with a guided diffusion process for warm-up, followed by a Langevin dynamics stage for further correction. For non-differentiable objectives, we propose an iterative importance sampling strategy using the diffusion model as the proposal distribution. Comprehensive experiments on a synthetic dataset, six real-world black-box optimization datasets, and a multi-objective molecule optimization dataset show that our method achieves better or comparable performance with previous state-of-the-art baselines.

Xunpeng Huang, Difan Zou, Hanze Dong et al.

To sample from a general target distribution $p_*\propto e^{-f_*}$ beyond the isoperimetric condition, Huang et al. (2023) proposed to perform sampling through reverse diffusion, giving rise to Diffusion-based Monte Carlo (DMC). Specifically, DMC follows the reverse SDE of a diffusion process that transforms the target distribution to the standard Gaussian, utilizing a non-parametric score estimation. However, the original DMC algorithm encountered high gradient complexity, resulting in an exponential dependency on the error tolerance $ε$ of the obtained samples. In this paper, we demonstrate that the high complexity of DMC originates from its redundant design of score estimation, and proposed a more efficient algorithm, called RS-DMC, based on a novel recursive score estimation method. In particular, we first divide the entire diffusion process into multiple segments and then formulate the score estimation step (at any time step) as a series of interconnected mean estimation and sampling subproblems accordingly, which are correlated in a recursive manner. Importantly, we show that with a proper design of the segment decomposition, all sampling subproblems will only need to tackle a strongly log-concave distribution, which can be very efficient to solve using the Langevin-based samplers with a provably rapid convergence rate. As a result, we prove that the gradient complexity of RS-DMC only has a quasi-polynomial dependency on $ε$, which significantly improves exponential gradient complexity in Huang et al. (2023). Furthermore, under commonly used dissipative conditions, our algorithm is provably much faster than the popular Langevin-based algorithms. Our algorithm design and theoretical framework illuminate a novel direction for addressing sampling problems, which could be of broader applicability in the community.

Dongxia Wu, Tsuyoshi Idé, Aurélie Lozano et al.

We address the problem of learning Granger causality from asynchronous, interdependent, multi-type event sequences. In particular, we are interested in discovering instance-level causal structures in an unsupervised manner. Instance-level causality identifies causal relationships among individual events, providing more fine-grained information for decision-making. Existing work in the literature either requires strong assumptions, such as linearity in the intensity function, or heuristically defined model parameters that do not necessarily meet the requirements of Granger causality. We propose Instance-wise Self-Attentive Hawkes Processes (ISAHP), a novel deep learning framework that can directly infer the Granger causality at the event instance level. ISAHP is the first neural point process model that meets the requirements of Granger causality. It leverages the self-attention mechanism of the transformer to align with the principles of Granger causality. We empirically demonstrate that ISAHP is capable of discovering complex instance-level causal structures that cannot be handled by classical models. We also show that ISAHP achieves state-of-the-art performance in proxy tasks involving type-level causal discovery and instance-level event type prediction.

Jasmine Chiat Ling Ong, Yilin Ning, Mingxuan Liu et al.

The integration of generative AI (GenAI) and large language models (LLMs) in healthcare presents both unprecedented opportunities and challenges, necessitating innovative regulatory approaches. GenAI and LLMs offer broad applications, from automating clinical workflows to personalizing diagnostics. However, the non-deterministic outputs, broad functionalities and complex integration of GenAI and LLMs challenge existing medical device regulatory frameworks, including the total product life cycle (TPLC) approach. Here we discuss the constraints of the TPLC approach to GenAI and LLM-based medical device regulation, and advocate for global collaboration in regulatory science research. This serves as the foundation for developing innovative approaches including adaptive policies and regulatory sandboxes, to test and refine governance in real-world settings. International harmonization, as seen with the International Medical Device Regulators Forum, is essential to manage implications of LLM on global health, including risks of widening health inequities driven by inherent model biases. By engaging multidisciplinary expertise, prioritizing iterative, data-driven approaches, and focusing on the needs of diverse populations, global regulatory science research enables the responsible and equitable advancement of LLM innovations in healthcare.

Xunpeng Huang, Yingyu Lin, Nikki Lijing Kuang et al.

Continuous diffusion models have demonstrated remarkable performance in data generation across various domains, yet their efficiency remains constrained by two critical limitations: (1) the local adjacency structure of the forward Markov process, which restricts long-range transitions in the data space, and (2) inherent biases introduced during the simulation of time-inhomogeneous reverse denoising processes. To address these challenges, we propose Quantized Transition Diffusion (QTD), a novel approach that integrates data quantization with discrete diffusion dynamics. Our method first transforms the continuous data distribution $p_*$ into a discrete one $q_*$ via histogram approximation and binary encoding, enabling efficient representation in a structured discrete latent space. We then design a continuous-time Markov chain (CTMC) with Hamming distance-based transitions as the forward process, which inherently supports long-range movements in the original data space. For reverse-time sampling, we introduce a \textit{truncated uniformization} technique to simulate the reverse CTMC, which can provably provide unbiased generation from $q_*$ under minimal score assumptions. Through a novel KL dynamic analysis of the reverse CTMC, we prove that QTD can generate samples with $O(d\ln^2(d/ε))$ score evaluations in expectation to approximate the $d$--dimensional target distribution $p_*$ within an $ε$ error tolerance. Our method not only establishes state-of-the-art inference efficiency but also advances the theoretical foundations of diffusion-based generative modeling by unifying discrete and continuous diffusion paradigms.

Nishant Jain, Xunpeng Huang, Yian Ma et al.

Consistency models have recently emerged as a compelling alternative to traditional SDE-based diffusion models. They offer a significant acceleration in generation by producing high-quality samples in very few steps. Despite their empirical success, a proper theoretic justification for their speed-up is still lacking. In this work, we address the gap by providing a theoretical analysis of consistency models capable of mapping inputs at a given time to arbitrary points along the reverse trajectory. We show that one can achieve a KL divergence of order $ O(\varepsilon^2) $ using only $ O\left(\log\left(\frac{d}{\varepsilon}\right)\right) $ iterations with a constant step size. Additionally, under minimal assumptions on the data distribution (non smooth case) an increasingly common setting in recent diffusion model analyses we show that a similar KL convergence guarantee can be obtained, with the number of steps scaling as $ O\left(d \log\left(\frac{d}{\varepsilon}\right)\right) $. Going further, we also provide a theoretical analysis for estimation of such consistency models, concluding that accurate learning is feasible using small discretization steps, both in smooth and non-smooth settings. Notably, our results for the non-smooth case yield best in class convergence rates compared to existing SDE or ODE based analyses under minimal assumptions.

Yingyu Lin, Erchi Wang, Yi-An Ma et al.

We propose a framework to convert $(\varepsilon, δ)$-approximate Differential Privacy (DP) mechanisms into $(\varepsilon', 0)$-pure DP mechanisms under certain conditions, a process we call ``purification.'' This algorithmic technique leverages randomized post-processing with calibrated noise to eliminate the $δ$ parameter while achieving near-optimal privacy-utility tradeoff for pure DP. It enables a new design strategy for pure DP algorithms: first run an approximate DP algorithm with certain conditions, and then purify. This approach allows one to leverage techniques such as strong composition and propose-test-release that require $δ>0$ in designing pure-DP methods with $δ=0$. We apply this framework in various settings, including Differentially Private Empirical Risk Minimization (DP-ERM), stability-based release, and query release tasks. To the best of our knowledge, this is the first work with a statistically and computationally efficient reduction from approximate DP to pure DP. Finally, we illustrate the use of this reduction for proving lower bounds under approximate DP constraints with explicit dependence in $δ$, avoiding the sophisticated fingerprinting code construction.

Haoqiang Kang, Yizhe Zhang, Nikki Lijing Kuang et al.

Large Language Models (LLMs) demonstrate their reasoning ability through chain-of-thought (CoT) generation. However, LLM's autoregressive decoding may limit the ability to revisit and refine earlier tokens in a holistic manner, which can also lead to inefficient exploration for diverse solutions. In this paper, we propose LaDiR (Latent Diffusion Reasoner), a novel reasoning framework that unifies the expressiveness of continuous latent representation with the iterative refinement capabilities of latent diffusion models for an existing LLM. We first construct a structured latent reasoning space using a Variational Autoencoder (VAE) that encodes text reasoning steps into blocks of thought tokens, preserving semantic information and interpretability while offering compact but expressive representations. Subsequently, we utilize a latent diffusion model that learns to denoise a block of latent thought tokens with a blockwise bidirectional attention mask, enabling longer horizon and iterative refinement with adaptive test-time compute. This design allows efficient parallel generation of diverse reasoning trajectories, allowing the model to plan and revise the reasoning process holistically. We conduct evaluations on a suite of mathematical reasoning and planning benchmarks. Empirical results show that LaDiR consistently improves accuracy, diversity, and interpretability over existing autoregressive, diffusion-based, and latent reasoning methods, revealing a new paradigm for text reasoning with latent diffusion.

Sumanth Varambally, Marshall Fisher, Jas Thakker et al.

Foundation models for weather science are pre-trained on vast amounts of structured numerical data and outperform traditional weather forecasting systems. However, these models lack language-based reasoning capabilities, limiting their utility in interactive scientific workflows. Large language models (LLMs) excel at understanding and generating text but cannot reason about high-dimensional meteorological datasets. We bridge this gap by building a novel agentic framework for weather science. Our framework includes a Python code-based environment for agents (ZephyrusWorld) to interact with weather data, featuring tools like an interface to WeatherBench 2 dataset, geoquerying for geographical masks from natural language, weather forecasting, and climate simulation capabilities. We design Zephyrus, a multi-turn LLM-based weather agent that iteratively analyzes weather datasets, observes results, and refines its approach through conversational feedback loops. We accompany the agent with a new benchmark, ZephyrusBench, with a scalable data generation pipeline that constructs diverse question-answer pairs across weather-related tasks, from basic lookups to advanced forecasting, extreme event detection, and counterfactual reasoning. Experiments on this benchmark demonstrate the strong performance of Zephyrus agents over text-only baselines, outperforming them by up to 35 percentage points in correctness. However, on harder tasks, Zephyrus performs similarly to text-only baselines, highlighting the challenging nature of our benchmark and suggesting promising directions for future work.

Kyurae Kim, Yi-An Ma, Trevor Campbell et al.

We prove that, given a mean-field location-scale variational family, black-box variational inference (BBVI) with the reparametrization gradient converges at a rate that is nearly independent of explicit dimension dependence. Specifically, for a $d$-dimensional strongly log-concave and log-smooth target, the number of iterations for BBVI with a sub-Gaussian family to obtain a solution $ε$-close to the global optimum has a dimension dependence of $\mathrm{O}(\log d)$. This is a significant improvement over the $\mathrm{O}(d)$ dependence of full-rank location-scale families. For heavy-tailed families, we prove a weaker $\mathrm{O}(d^{2/k})$ dependence, where $k$ is the number of finite moments of the family. Additionally, if the Hessian of the target log-density is constant, the complexity is free of any explicit dimension dependence. We also prove that our bound on the gradient variance, which is key to our result, cannot be improved using only spectral bounds on the Hessian of the target log-density.

Xunpeng Huang, Yujin Han, Difan Zou et al.

Diffusion models have demonstrated appealing performance in both image and video generation. However, many works discover that they struggle to capture important, high-level relationships that are present in the real world. For example, they fail to learn physical laws from data, and even fail to understand that the objects in the world exist in a stable fashion. This is due to the fact that important conditional dependence structures are not adequately captured in the vanilla diffusion models. In this work, we initiate an in-depth study on strengthening the diffusion model to capture the conditional dependence structures in the data. In particular, we examine the efficacy of the auto-regressive (AR) diffusion models for such purpose and develop the first theoretical results on the sampling error of AR diffusion models under (possibly) the mildest data assumption. Our theoretical findings indicate that, compared with typical diffusion models, the AR variant produces samples with a reduced gap in approximating the data conditional distribution. On the other hand, the overall inference time of the AR-diffusion models is only moderately larger than that for the vanilla diffusion models, making them still practical for large scale applications. We also provide empirical results showing that when there is clear conditional dependence structure in the data, the AR diffusion models captures such structure, whereas vanilla DDPM fails to do so. On the other hand, when there is no obvious conditional dependence across patches of the data, AR diffusion does not outperform DDPM.

Yilin Ning, Yian Ma, Mingxuan Liu et al.

Fairness in artificial intelligence (AI) prediction models is increasingly emphasized to support responsible adoption in high-stakes domains such as health care and criminal justice. Guidelines and implementation frameworks highlight the importance of both predictive accuracy and equitable outcomes. However, current fairness toolkits often evaluate classification performance disparities in isolation, with limited attention to other critical aspects such as calibration. To address these gaps, we present seeBias, an R package for comprehensive evaluation of model fairness and predictive performance. seeBias offers an integrated evaluation across classification, calibration, and other performance domains, providing a more complete view of model behavior. It includes customizable visualizations to support transparent reporting and responsible AI implementation. Using public datasets from criminal justice and healthcare, we demonstrate how seeBias supports fairness evaluations, and uncovers disparities that conventional fairness metrics may overlook. The R package is available on GitHub, and a Python version is under development.

Dongxia Wu, Nikki Lijing Kuang, Ruijia Niu et al.

Online black-box optimization (BBO) aims to optimize an objective function by iteratively querying a black-box oracle in a sample-efficient way. While prior studies focus on forward approaches such as Gaussian Processes (GPs) to learn a surrogate model for the unknown objective function, they struggle with steering clear of out-of-distribution and invalid designs in scientific discovery tasks. Recently, inverse modeling approaches that map the objective space to the design space with conditional diffusion models have demonstrated impressive capability in learning the data manifold. However, these approaches proceed in an offline fashion with pre-collected data. How to design inverse approaches for online BBO to actively query new data and improve the sample efficiency remains an open question. In this work, we propose Diffusion-BBO, a sample-efficient online BBO framework leveraging the conditional diffusion model as the inverse surrogate model. Diffusion-BBO employs a novel acquisition function Uncertainty-aware Exploration (UaE) to propose scores in the objective space for conditional sampling. We theoretically prove that Diffusion-BBO with UaE achieves a near-optimal solution for online BBO. We also empirically demonstrate that Diffusion-BBO with UaE outperforms existing online BBO baselines across 6 scientific discovery tasks.

Amartya Sanyal, Yaxi Hu, Yaodong Yu et al.

"Accuracy-on-the-line" is a widely observed phenomenon in machine learning, where a model's accuracy on in-distribution (ID) and out-of-distribution (OOD) data is positively correlated across different hyperparameters and data configurations. But when does this useful relationship break down? In this work, we explore its robustness. The key observation is that noisy data and the presence of nuisance features can be sufficient to shatter the Accuracy-on-the-line phenomenon. In these cases, ID and OOD accuracy can become negatively correlated, leading to "Accuracy-on-the-wrong-line". This phenomenon can also occur in the presence of spurious (shortcut) features, which tend to overshadow the more complex signal (core, non-spurious) features, resulting in a large nuisance feature space. Moreover, scaling to larger datasets does not mitigate this undesirable behavior and may even exacerbate it. We formally prove a lower bound on Out-of-distribution (OOD) error in a linear classification model, characterizing the conditions on the noise and nuisance features for a large OOD error. We finally demonstrate this phenomenon across both synthetic and real datasets with noisy data and nuisance features.

Kyurae Kim, Joohwan Ko, Yi-An Ma et al.

Optimization objectives in the form of a sum of intractable expectations are rising in importance (e.g., diffusion models, variational autoencoders, and many more), a setting also known as "finite sum with infinite data." For these problems, a popular strategy is to employ SGD with doubly stochastic gradients (doubly SGD): the expectations are estimated using the gradient estimator of each component, while the sum is estimated by subsampling over these estimators. Despite its popularity, little is known about the convergence properties of doubly SGD, except under strong assumptions such as bounded variance. In this work, we establish the convergence of doubly SGD with independent minibatching and random reshuffling under general conditions, which encompasses dependent component gradient estimators. In particular, for dependent estimators, our analysis allows fined-grained analysis of the effect correlations. As a result, under a per-iteration computational budget of $b \times m$, where $b$ is the minibatch size and $m$ is the number of Monte Carlo samples, our analysis suggests where one should invest most of the budget in general. Furthermore, we prove that random reshuffling (RR) improves the complexity dependence on the subsampling noise.

Kyurae Kim, Jisu Oh, Kaiwen Wu et al.

We provide the first convergence guarantee for full black-box variational inference (BBVI), also known as Monte Carlo variational inference. While preliminary investigations worked on simplified versions of BBVI (e.g., bounded domain, bounded support, only optimizing for the scale, and such), our setup does not need any such algorithmic modifications. Our results hold for log-smooth posterior densities with and without strong log-concavity and the location-scale variational family. Also, our analysis reveals that certain algorithm design choices commonly employed in practice, particularly, nonlinear parameterizations of the scale of the variational approximation, can result in suboptimal convergence rates. Fortunately, running BBVI with proximal stochastic gradient descent fixes these limitations, and thus achieves the strongest known convergence rate guarantees. We evaluate this theoretical insight by comparing proximal SGD against other standard implementations of BBVI on large-scale Bayesian inference problems.

Dongxia Wu, Ruijia Niu, Matteo Chinazzi et al.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Ruoqi Shen, Liyao Gao, Yi-An Ma

Early stopping is a simple and widely used method to prevent over-training neural networks. We develop theoretical results to reveal the relationship between the optimal early stopping time and model dimension as well as sample size of the dataset for certain linear models. Our results demonstrate two very different behaviors when the model dimension exceeds the number of features versus the opposite scenario. While most previous works on linear models focus on the latter setting, we observe that the dimension of the model often exceeds the number of features arising from data in common deep learning tasks and propose a model to study this setting. We demonstrate experimentally that our theoretical results on optimal early stopping time corresponds to the training process of deep neural networks.

Wei Deng, Qian Zhang, Yi-An Ma et al.

We propose a federated averaging Langevin algorithm (FA-LD) for uncertainty quantification and mean predictions with distributed clients. In particular, we generalize beyond normal posterior distributions and consider a general class of models. We develop theoretical guarantees for FA-LD for strongly log-concave distributions with non-i.i.d data and study how the injected noise and the stochastic-gradient noise, the heterogeneity of data, and the varying learning rates affect the convergence. Such an analysis sheds light on the optimal choice of local updates to minimize communication costs. Important to our approach is that the communication efficiency does not deteriorate with the injected noise in the Langevin algorithms. In addition, we examine in our FA-LD algorithm both independent and correlated noise used over different clients. We observe there is a trade-off between the pairs among communication, accuracy, and data privacy. As local devices may become inactive in federated networks, we also show convergence results based on different averaging schemes where only partial device updates are available. In such a case, we discover an additional bias that does not decay to zero.

Yoav Freund, Yi-An Ma, Tong Zhang

There has been a surge of works bridging MCMC sampling and optimization, with a specific focus on translating non-asymptotic convergence guarantees for optimization problems into the analysis of Langevin algorithms in MCMC sampling. A conspicuous distinction between the convergence analysis of Langevin sampling and that of optimization is that all known convergence rates for Langevin algorithms depend on the dimensionality of the problem, whereas the convergence rates for optimization are dimension-free for convex problems. Whether a dimension independent convergence rate can be achieved by Langevin algorithm is thus a long-standing open problem. This paper provides an affirmative answer to this problem for large classes of either Lipschitz or smooth convex problems with normal priors. By viewing Langevin algorithm as composite optimization, we develop a new analysis technique that leads to dimension independent convergence rates for such problems.

Ghassen Jerfel, Serena Wang, Clara Fannjiang et al.

Variational Inference (VI) is a popular alternative to asymptotically exact sampling in Bayesian inference. Its main workhorse is optimization over a reverse Kullback-Leibler divergence (RKL), which typically underestimates the tail of the posterior leading to miscalibration and potential degeneracy. Importance sampling (IS), on the other hand, is often used to fine-tune and de-bias the estimates of approximate Bayesian inference procedures. The quality of IS crucially depends on the choice of the proposal distribution. Ideally, the proposal distribution has heavier tails than the target, which is rarely achievable by minimizing the RKL. We thus propose a novel combination of optimization and sampling techniques for approximate Bayesian inference by constructing an IS proposal distribution through the minimization of a forward KL (FKL) divergence. This approach guarantees asymptotic consistency and a fast convergence towards both the optimal IS estimator and the optimal variational approximation. We empirically demonstrate on real data that our method is competitive with variational boosting and MCMC.

Dongxia Wu, Ruijia Niu, Matteo Chinazzi et al.

Stochastic simulations such as large-scale, spatiotemporal, age-structured epidemic models are computationally expensive at fine-grained resolution. While deep surrogate models can speed up the simulations, doing so for stochastic simulations and with active learning approaches is an underexplored area. We propose Interactive Neural Process (INP), a deep Bayesian active learning framework for learning deep surrogate models to accelerate stochastic simulations. INP consists of two components, a spatiotemporal surrogate model built upon Neural Process (NP) family and an acquisition function for active learning. For surrogate modeling, we develop Spatiotemporal Neural Process (STNP) to mimic the simulator dynamics. For active learning, we propose a novel acquisition function, Latent Information Gain (LIG), calculated in the latent space of NP based models. We perform a theoretical analysis and demonstrate that LIG reduces sample complexity compared with random sampling in high dimensions. We also conduct empirical studies on three complex spatiotemporal simulators for reaction diffusion, heat flow, and infectious disease. The results demonstrate that STNP outperforms the baselines in the offline learning setting and LIG achieves the state-of-the-art for Bayesian active learning.

Dongxia Wu, Liyao Gao, Xinyue Xiong et al.

Deep learning is gaining increasing popularity for spatiotemporal forecasting. However, prior works have mostly focused on point estimates without quantifying the uncertainty of the predictions. In high stakes domains, being able to generate probabilistic forecasts with confidence intervals is critical to risk assessment and decision making. Hence, a systematic study of uncertainty quantification (UQ) methods for spatiotemporal forecasting is missing in the community. In this paper, we describe two types of spatiotemporal forecasting problems: regular grid-based and graph-based. Then we analyze UQ methods from both the Bayesian and the frequentist point of view, casting in a unified framework via statistical decision theory. Through extensive experiments on real-world road network traffic, epidemics, and air quality forecasting tasks, we reveal the statistical and computational trade-offs for different UQ methods: Bayesian methods are typically more robust in mean prediction, while confidence levels obtained from frequentist methods provide more extensive coverage over data variations. Computationally, quantile regression type methods are cheaper for a single confidence interval but require re-training for different intervals. Sampling based methods generate samples that can form multiple confidence intervals, albeit at a higher computational cost.

Dongxia Wu, Liyao Gao, Xinyue Xiong et al.

We introduce DeepGLEAM, a hybrid model for COVID-19 forecasting. DeepGLEAM combines a mechanistic stochastic simulation model GLEAM with deep learning. It uses deep learning to learn the correction terms from GLEAM, which leads to improved performance. We further integrate various uncertainty quantification methods to generate confidence intervals. We demonstrate DeepGLEAM on real-world COVID-19 mortality forecasting tasks.

Alexander D'Amour, Katherine Heller, Dan Moldovan et al.

ML models often exhibit unexpectedly poor behavior when they are deployed in real-world domains. We identify underspecification as a key reason for these failures. An ML pipeline is underspecified when it can return many predictors with equivalently strong held-out performance in the training domain. Underspecification is common in modern ML pipelines, such as those based on deep learning. Predictors returned by underspecified pipelines are often treated as equivalent based on their training domain performance, but we show here that such predictors can behave very differently in deployment domains. This ambiguity can lead to instability and poor model behavior in practice, and is a distinct failure mode from previously identified issues arising from structural mismatch between training and deployment domains. We show that this problem appears in a wide variety of practical ML pipelines, using examples from computer vision, medical imaging, natural language processing, clinical risk prediction based on electronic health records, and medical genomics. Our results show the need to explicitly account for underspecification in modeling pipelines that are intended for real-world deployment in any domain.

Michael W. Dusenberry, Ghassen Jerfel, Yeming Wen et al.

Bayesian neural networks (BNNs) demonstrate promising success in improving the robustness and uncertainty quantification of modern deep learning. However, they generally struggle with underfitting at scale and parameter efficiency. On the other hand, deep ensembles have emerged as alternatives for uncertainty quantification that, while outperforming BNNs on certain problems, also suffer from efficiency issues. It remains unclear how to combine the strengths of these two approaches and remediate their common issues. To tackle this challenge, we propose a rank-1 parameterization of BNNs, where each weight matrix involves only a distribution on a rank-1 subspace. We also revisit the use of mixture approximate posteriors to capture multiple modes, where unlike typical mixtures, this approach admits a significantly smaller memory increase (e.g., only a 0.4% increase for a ResNet-50 mixture of size 10). We perform a systematic empirical study on the choices of prior, variational posterior, and methods to improve training. For ResNet-50 on ImageNet, Wide ResNet 28-10 on CIFAR-10/100, and an RNN on MIMIC-III, rank-1 BNNs achieve state-of-the-art performance across log-likelihood, accuracy, and calibration on the test sets and out-of-distribution variants.

Eric Mazumdar, Aldo Pacchiano, Yi-an Ma et al.

Thompson sampling for multi-armed bandit problems is known to enjoy favorable performance in both theory and practice. However, it suffers from a significant limitation computationally, arising from the need for samples from posterior distributions at every iteration. We propose two Markov Chain Monte Carlo (MCMC) methods tailored to Thompson sampling to address this issue. We construct quickly converging Langevin algorithms to generate approximate samples that have accuracy guarantees, and we leverage novel posterior concentration rates to analyze the regret of the resulting approximate Thompson sampling algorithm. Further, we specify the necessary hyperparameters for the MCMC procedure to guarantee optimal instance-dependent frequentist regret while having low computational complexity. In particular, our algorithms take advantage of both posterior concentration and a sample reuse mechanism to ensure that only a constant number of iterations and a constant amount of data is needed in each round. The resulting approximate Thompson sampling algorithm has logarithmic regret and its computational complexity does not scale with the time horizon of the algorithm.

Wenlong Mou, Yi-An Ma, Martin J. Wainwright et al.

We propose a Markov chain Monte Carlo (MCMC) algorithm based on third-order Langevin dynamics for sampling from distributions with log-concave and smooth densities. The higher-order dynamics allow for more flexible discretization schemes, and we develop a specific method that combines splitting with more accurate integration. For a broad class of $d$-dimensional distributions arising from generalized linear models, we prove that the resulting third-order algorithm produces samples from a distribution that is at most $\varepsilon > 0$ in Wasserstein distance from the target distribution in $O\left(\frac{d^{1/4}}{ \varepsilon^{1/2}} \right)$ steps. This result requires only Lipschitz conditions on the gradient. For general strongly convex potentials with $α$-th order smoothness, we prove that the mixing time scales as $O \left(\frac{d^{1/4}}{\varepsilon^{1/2}} + \frac{d^{1/2}}{\varepsilon^{1/(α- 1)}} \right)$.

Kush Bhatia, Yi-An Ma, Anca D. Dragan et al.

We study the problem of robustly estimating the posterior distribution for the setting where observed data can be contaminated with potentially adversarial outliers. We propose Rob-ULA, a robust variant of the Unadjusted Langevin Algorithm (ULA), and provide a finite-sample analysis of its sampling distribution. In particular, we show that after $T= \tilde{\mathcal{O}}(d/\varepsilon_{\textsf{acc}})$ iterations, we can sample from $p_T$ such that $\text{dist}(p_T, p^*) \leq \varepsilon_{\textsf{acc}} + \tilde{\mathcal{O}}(ε)$, where $ε$ is the fraction of corruptions. We corroborate our theoretical analysis with experiments on both synthetic and real-world data sets for mean estimation, regression and binary classification.

Yi-An Ma, Niladri Chatterji, Xiang Cheng et al.

We formulate gradient-based Markov chain Monte Carlo (MCMC) sampling as optimization on the space of probability measures, with Kullback-Leibler (KL) divergence as the objective functional. We show that an underdamped form of the Langevin algorithm performs accelerated gradient descent in this metric. To characterize the convergence of the algorithm, we construct a Lyapunov functional and exploit hypocoercivity of the underdamped Langevin algorithm. As an application, we show that accelerated rates can be obtained for a class of nonconvex functions with the Langevin algorithm.

Yi-An Ma, Yuansi Chen, Chi Jin et al.

Optimization algorithms and Monte Carlo sampling algorithms have provided the computational foundations for the rapid growth in applications of statistical machine learning in recent years. There is, however, limited theoretical understanding of the relationships between these two kinds of methodology, and limited understanding of relative strengths and weaknesses. Moreover, existing results have been obtained primarily in the setting of convex functions (for optimization) and log-concave functions (for sampling). In this setting, where local properties determine global properties, optimization algorithms are unsurprisingly more efficient computationally than sampling algorithms. We instead examine a class of nonconvex objective functions that arise in mixture modeling and multi-stable systems. In this nonconvex setting, we find that the computational complexity of sampling algorithms scales linearly with the model dimension while that of optimization algorithms scales exponentially.

Christopher Aicher, Yi-An Ma, Nicholas J. Foti et al.

State space models (SSMs) are a flexible approach to modeling complex time series. However, inference in SSMs is often computationally prohibitive for long time series. Stochastic gradient MCMC (SGMCMC) is a popular method for scalable Bayesian inference for large independent data. Unfortunately when applied to dependent data, such as in SSMs, SGMCMC's stochastic gradient estimates are biased as they break crucial temporal dependencies. To alleviate this, we propose stochastic gradient estimators that control this bias by performing additional computation in a `buffer' to reduce breaking dependencies. Furthermore, we derive error bounds for this bias and show a geometric decay under mild conditions. Using these estimators, we develop novel SGMCMC samplers for discrete, continuous and mixed-type SSMs with analytic message passing. Our experiments on real and synthetic data demonstrate the effectiveness of our SGMCMC algorithms compared to batch MCMC, allowing us to scale inference to long time series with millions of time points.

Xin Wang, Fisher Yu, Lisa Dunlap et al.

Larger networks generally have greater representational power at the cost of increased computational complexity. Sparsifying such networks has been an active area of research but has been generally limited to static regularization or dynamic approaches using reinforcement learning. We explore a mixture of experts (MoE) approach to deep dynamic routing, which activates certain experts in the network on a per-example basis. Our novel DeepMoE architecture increases the representational power of standard convolutional networks by adaptively sparsifying and recalibrating channel-wise features in each convolutional layer. We employ a multi-headed sparse gating network to determine the selection and scaling of channels for each input, leveraging exponential combinations of experts within a single convolutional network. Our proposed architecture is evaluated on four benchmark datasets and tasks, and we show that Deep-MoEs are able to achieve higher accuracy with lower computation than standard convolutional networks.

Niladri S. Chatterji, Nicolas Flammarion, Yi-An Ma et al.

We provide convergence guarantees in Wasserstein distance for a variety of variance-reduction methods: SAGA Langevin diffusion, SVRG Langevin diffusion and control-variate underdamped Langevin diffusion. We analyze these methods under a uniform set of assumptions on the log-posterior distribution, assuming it to be smooth, strongly convex and Hessian Lipschitz. This is achieved by a new proof technique combining ideas from finite-sum optimization and the analysis of sampling methods. Our sharp theoretical bounds allow us to identify regimes of interest where each method performs better than the others. Our theory is verified with experiments on real-world and synthetic datasets.

Felix X. -F. Ye, Yi-an Ma, Hong Qian

Inference in hidden Markov model has been challenging in terms of scalability due to dependencies in the observation data. In this paper, we utilize the inherent memory decay in hidden Markov models, such that the forward and backward probabilities can be carried out with subsequences, enabling efficient inference over long sequences of observations. We formulate this forward filtering process in the setting of the random dynamical system and there exist Lyapunov exponents in the i.i.d random matrices production. And the rate of the memory decay is known as $λ_2-λ_1$, the gap of the top two Lyapunov exponents almost surely. An efficient and accurate algorithm is proposed to numerically estimate the gap after the soft-max parametrization. The length of subsequences $B$ given the controlled error $ε$ is $B=\log(ε)/(λ_2-λ_1)$. We theoretically prove the validity of the algorithm and demonstrate the effectiveness with numerical examples. The method developed here can be applied to widely used algorithms, such as mini-batch stochastic gradient method. Moreover, the continuity of Lyapunov spectrum ensures the estimated $B$ could be reused for the nearby parameter during the inference.

Yi-An Ma, Nicholas J. Foti, Emily B. Fox

Stochastic gradient MCMC (SG-MCMC) algorithms have proven useful in scaling Bayesian inference to large datasets under an assumption of i.i.d data. We instead develop an SG-MCMC algorithm to learn the parameters of hidden Markov models (HMMs) for time-dependent data. There are two challenges to applying SG-MCMC in this setting: The latent discrete states, and needing to break dependencies when considering minibatches. We consider a marginal likelihood representation of the HMM and propose an algorithm that harnesses the inherent memory decay of the process. We demonstrate the effectiveness of our algorithm on synthetic experiments and an ion channel recording data, with runtimes significantly outperforming batch MCMC.