arXiv subjects

Yi-An Ma

Publications and source records attributed to Yi-An Ma.

At least 37 records · Page 2Linked to original sources

arXiv2025

Diffusion-BBO: Diffusion-Based Inverse Modeling for Online Black-Box Optimization

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.

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arXiv2024

Log-concave Sampling from a Convex Body with a Barrier: a Robust and Unified Dikin Walk

We consider the problem of sampling from a $d$-dimensional log-concave distribution $π(θ) \propto \exp(-f(θ))$ for $L$-Lipschitz $f$, constrained to a convex body with an efficiently computable self-concordant barrier function, contained in a ball of radius $R$ with a $w$-warm start. We propose a \emph{robust} sampling framework that computes spectral approximations to the Hessian of the barrier functions in each iteration. We prove that for polytopes that are described by $n$ hyperplanes, sampling with the Lee-Sidford barrier function mixes within $\widetilde O((d^2+dL^2R^2)\log(w/δ))$ steps with a per step cost of $\widetilde O(nd^{ω-1})$, where $ω\approx 2.37$ is the fast matrix multiplication exponent. Compared to the prior work of Mangoubi and Vishnoi, our approach gives faster mixing time as we are able to design a generalized soft-threshold Dikin walk beyond log-barrier. We further extend our result to show how to sample from a $d$-dimensional spectrahedron, the constrained set of a semidefinite program, specified by the set $\{x\in \mathbb{R}^d: \sum_{i=1}^d x_i A_i \succeq C \}$ where $A_1,\ldots,A_d, C$ are $n\times n$ real symmetric matrices. We design a walk that mixes in $\widetilde O((nd+dL^2R^2)\log(w/δ))$ steps with a per iteration cost of $\widetilde O(n^ω+n^2d^{3ω-5})$. We improve the mixing time bound of prior best Dikin walk due to Narayanan and Rakhlin that mixes in $\widetilde O((n^2d^3+n^2dL^2R^2)\log(w/δ))$ steps.

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arXiv2024

Multi-Fidelity Residual Neural Processes for Scalable Surrogate Modeling

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

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arXiv2024

Discovering Mixtures of Structural Causal Models from Time Series Data

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.

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arXiv2024

Faster Sampling via Stochastic Gradient Proximal Sampler

Stochastic gradients have been widely integrated into Langevin-based methods to improve their scalability and efficiency in solving large-scale sampling problems. However, the proximal sampler, which exhibits much faster convergence than Langevin-based algorithms in the deterministic setting Lee et al. (2021), has yet to be explored in its stochastic variants. In this paper, we study the Stochastic Proximal Samplers (SPS) for sampling from non-log-concave distributions. We first establish a general framework for implementing stochastic proximal samplers and establish the convergence theory accordingly. We show that the convergence to the target distribution can be guaranteed as long as the second moment of the algorithm trajectory is bounded and restricted Gaussian oracles can be well approximated. We then provide two implementable variants based on Stochastic gradient Langevin dynamics (SGLD) and Metropolis-adjusted Langevin algorithm (MALA), giving rise to SPS-SGLD and SPS-MALA. We further show that SPS-SGLD and SPS-MALA can achieve $ε$-sampling error in total variation (TV) distance within $\tilde{\mathcal{O}}(dε^{-2})$ and $\tilde{\mathcal{O}}(d^{1/2}ε^{-2})$ gradient complexities, which outperform the best-known result by at least an $\tilde{\mathcal{O}}(d^{1/3})$ factor. This enhancement in performance is corroborated by our empirical studies on synthetic data with various dimensions, demonstrating the efficiency of our proposed algorithm.

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arXiv2024

Reverse Transition Kernel: A Flexible Framework to Accelerate Diffusion Inference

To generate data from trained diffusion models, most inference algorithms, such as DDPM, DDIM, and other variants, rely on discretizing the reverse SDEs or their equivalent ODEs. In this paper, we view such approaches as decomposing the entire denoising diffusion process into several segments, each corresponding to a reverse transition kernel (RTK) sampling subproblem. Specifically, DDPM uses a Gaussian approximation for the RTK, resulting in low per-subproblem complexity but requiring a large number of segments (i.e., subproblems), which is conjectured to be inefficient. To address this, we develop a general RTK framework that enables a more balanced subproblem decomposition, resulting in $\tilde O(1)$ subproblems, each with strongly log-concave targets. We then propose leveraging two fast sampling algorithms, the Metropolis-Adjusted Langevin Algorithm (MALA) and Underdamped Langevin Dynamics (ULD), for solving these strongly log-concave subproblems. This gives rise to the RTK-MALA and RTK-ULD algorithms for diffusion inference. In theory, we further develop the convergence guarantees for RTK-MALA and RTK-ULD in total variation (TV) distance: RTK-ULD can achieve $ε$ target error within $\tilde{\mathcal O}(d^{1/2}ε^{-1})$ under mild conditions, and RTK-MALA enjoys a $\mathcal{O}(d^{2}\log(d/ε))$ convergence rate under slightly stricter conditions. These theoretical results surpass the state-of-the-art convergence rates for diffusion inference and are well supported by numerical experiments.

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arXiv2024

Tractable MCMC for Private Learning with Pure and Gaussian Differential Privacy

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.

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arXiv2024

Reverse Diffusion Monte Carlo

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.

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arXiv2024

Learning Granger Causality from Instance-wise Self-attentive Hawkes Processes

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.

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arXiv2024

On the Convergence of Black-Box Variational Inference

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.

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arXiv2023

A Gradient-Based Optimization Method Using the Koopman Operator

In this paper, we propose a novel approach to solving optimization problems by reformulating the optimization problem into a dynamical system, followed by the adaptive spectral Koopman (ASK) method. The Koopman operator, employed in our approach, approximates the evolution of an ordinary differential equation (ODE) using a finite number of eigenfunctions and eigenvalues. We begin by providing a brief overview of the Koopman operator and the ASK method. Subsequently, we adapt the ASK method for solving a general optimization problem. Moreover, we provide an error bound to aid in understanding the performance of the proposed approach, marking the initial step in a more comprehensive numerical analysis. Experimentally, we demonstrate the applicability and accuracy of our method across a diverse range of optimization problems, including min-max problems. Our approach consistently yields smaller gradient norms and higher success rates in finding critical points compared to state-of-the-art gradient-based methods. We also observe the proposed method works particularly well when the dynamical properties of the system can be effectively modeled by the system's behaviors in a neighborhood of critical points.

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arXiv2023

A Central Limit Theorem for Algorithmic Estimator of Saddle Point

In this work, we study the asymptotic randomness of an algorithmic estimator of the saddle point of a globally convex-concave and locally strongly-convex strongly-concave objective. Specifically, we show that the averaged iterates of a Stochastic Extra-Gradient (SEG) method for a Saddle Point Problem (SPP) converges almost surely to the saddle point and follows a Central Limit Theorem (CLT) with optimal covariance under martingale-difference noise and the state(decision)-dependent Markov noise. To ensure the stability of the algorithm dynamics under the state-dependent Markov noise, we propose a variant of SEG with truncated varying sets. Interestingly, we show that a state-dependent Markovian data sequence can cause Stochastic Gradient Descent Ascent (SGDA) to diverge even if the target objective is strongly-convex strongly-concave. The main novelty of this work is establishing a CLT for SEG for a stochastic SPP, especially under sate-dependent Markov noise. This is the first step towards online inference of SPP with numerous potential applications including games, robust strategic classification, and reinforcement learning. We illustrate our results through numerical experiments.

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arXiv2023

Posterior Sampling with Delayed Feedback for Reinforcement Learning with Linear Function Approximation

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.

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arXiv2023

On Convergence of Federated Averaging Langevin Dynamics

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.

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arXiv2023

Statistical and Computational Trade-offs in Variational Inference: A Case Study in Inferential Model Selection

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).

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arXiv2023

Optimization on Pareto sets: On a theory of multi-objective optimization

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.

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arXiv2023

Langevin Thompson Sampling with Logarithmic Communication: Bandits and Reinforcement Learning

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.

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arXiv2023

The Adaptive Spectral Koopman Method for Dynamical Systems

Dynamical systems have a wide range of applications in mechanics, electrical engineering, chemistry, and so on. In this work, we propose the adaptive spectral Koopman (ASK) method to solve nonlinear autonomous dynamical systems. This novel numerical method leverages the spectral-collocation (i.e., pseudo-spectral) method and properties of the Koopman operator to obtain the solution of a dynamical system. Specifically, this solution is represented as a linear combination of the multiplication of Koopman operator's eigenfunctions and eigenvalues, and these eigenpairs are approximated by the spectral method. Unlike conventional time evolution algorithms such as Euler's scheme and the Runge-Kutta scheme, ASK is mesh-free, and hence is more flexible when evaluating the solution. Numerical experiments demonstrate high accuracy of ASK for solving one-, two- and three-dimensional dynamical systems.

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