Uncertainty quantification (UQ) in scientific machine learning (SciML) combines the powerful predictive power of SciML with methods for quantifying the reliability of the learned models. However, two major challenges remain: limited interpretability and expensive training procedures. We provide a new interpretation for UQ problems by establishing a new theoretical connection between some Bayesian inference problems arising in SciML and viscous Hamilton-Jacobi partial differential equations (HJ PDEs). Namely, we show that the posterior mean and covariance can be recovered from the spatial gradient and Hessian of the solution to a viscous HJ PDE. As a first exploration of this connection, we specialize to Bayesian inference problems with linear models, Gaussian likelihoods, and Gaussian priors. In this case, the associated viscous HJ PDEs can be solved using Riccati ODEs, and we develop a new Riccati-based methodology that provides computational advantages when continuously updating the model predictions. Specifically, our Riccati-based approach can efficiently add or remove data points to the training set invariant to the order of the data and continuously tune hyperparameters. Moreover, neither update requires retraining on or access to previously incorporated data. We provide several examples from SciML involving noisy data and \textit{epistemic uncertainty} to illustrate the potential advantages of our approach. In particular, this approach's amenability to data streaming applications demonstrates its potential for real-time inferences, which, in turn, allows for applications in which the predicted uncertainty is used to dynamically alter the learning process.

The notion of Laplacian of a graph can be generalized to simplicial complexes and hypergraphs, and contains information on the topology of these structures. Even for a graph, the consideration of associated simplicial complexes is interesting to understand its shape. Whereas the Laplacian of a graph has a simple probabilistic interpretation as the generator of a continuous time Markov chain on the graph, things are not so direct when considering simplicial complexes. We define here new Markov chains on simplicial complexes. For a given order~$k$, the state space is the set of $k$-cycles that are chains of $k$-simplexes with null boundary. This new framework is a natural generalization of the canonical Markov chains on graphs. We show that the generator of our Markov chain is the upper Laplacian defined in the context of algebraic topology for discrete structure. We establish several key properties of this new process: in particular, when the number of vertices is finite, the Markov chain is positive recurrent. This result is not trivial, since the cycles can loop over themselves an unbounded number of times. We study the diffusive limits when the simplicial complexes under scrutiny are a sequence of ever refining triangulations of the flat torus. Using the analogy between singular and Hodge homologies, we express this limit as valued in the set of currents. The proof of tightness and the identification of the limiting martingale problem make use of the flat norm and carefully controls of the error terms in the convergence of the generator. Uniqueness of the solution to the martingale problem is left open. An application to hole detection is carried.

We analyze the oracle complexity of the stochastic Halpern iteration with variance reduction, where we aim to approximate fixed-points of nonexpansive and contractive operators in a normed finite-dimensional space. We show that if the underlying stochastic oracle is with uniformly bounded variance, our method exhibits an overall oracle complexity of $\tilde{O}(\varepsilon^{-5})$, improving recent rates established for the stochastic Krasnoselskii-Mann iteration. Also, we establish a lower bound of $\Omega(\varepsilon^{-3})$, which applies to a wide range of algorithms, including all averaged iterations even with minibatching. Using a suitable modification of our approach, we derive a $O(\varepsilon^{-2}(1-\gamma)^{-3})$ complexity bound in the case in which the operator is a $\gamma$-contraction. As an application, we propose new synchronous algorithms for average reward and discounted reward Markov decision processes. In particular, for the average reward, our method improves on the best-known sample complexity.

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible high-dimensional data modeling, and act as a sampler for generating new samples under active guidance towards task-desired properties. Despite the significant empirical success, theory of diffusion models is very limited, potentially slowing down principled methodological innovations for further harnessing and improving diffusion models. In this paper, we review emerging applications of diffusion models, understanding their sample generation under various controls. Next, we overview the existing theories of diffusion models, covering their statistical properties and sampling capabilities. We adopt a progressive routine, beginning with unconditional diffusion models and connecting to conditional counterparts. Further, we review a new avenue in high-dimensional structured optimization through conditional diffusion models, where searching for solutions is reformulated as a conditional sampling problem and solved by diffusion models. Lastly, we discuss future directions about diffusion models. The purpose of this paper is to provide a well-rounded theoretical exposure for stimulating forward-looking theories and methods of diffusion models.

The pursuit of robustness has recently been a popular topic in reinforcement learning (RL) research, yet the existing methods generally suffer from efficiency issues that obstruct their real-world implementation. In this paper, we introduce duple perturbation robustness, i.e. perturbation on both the feature and factor vectors for low-rank Markov decision processes (MDPs), via a novel characterization of $(\xi,\eta)$-ambiguity sets. The novel robust MDP formulation is compatible with the function representation view, and therefore, is naturally applicable to practical RL problems with large or even continuous state-action spaces. Meanwhile, it also gives rise to a provably efficient and practical algorithm with theoretical convergence rate guarantee. Examples are designed to justify the new robustness concept, and algorithmic efficiency is supported by both theoretical bounds and numerical simulations.

In this paper, we investigate Bayesian model compression in federated learning (FL) to construct sparse models that can achieve both communication and computation efficiencies. We propose a decentralized Turbo variational Bayesian inference (D-Turbo-VBI) FL framework where we firstly propose a hierarchical sparse prior to promote a clustered sparse structure in the weight matrix. Then, by carefully integrating message passing and VBI with a decentralized turbo framework, we propose the D-Turbo-VBI algorithm which can (i) reduce both upstream and downstream communication overhead during federated training, and (ii) reduce the computational complexity during local inference. Additionally, we establish the convergence property for thr proposed D-Turbo-VBI algorithm. Simulation results show the significant gain of our proposed algorithm over the baselines in reducing communication overhead during federated training and computational complexity of final model.

With the advancement in generative language models, the selection of prompts has gained significant attention in recent years. A prompt is an instruction or description provided by the user, serving as a guide for the generative language model in content generation. Despite existing methods for prompt selection that are based on human labor, we consider facilitating this selection through simulation optimization, aiming to maximize a pre-defined score for the selected prompt. Specifically, we propose a two-stage framework. In the first stage, we determine a feasible set of prompts in sufficient numbers, where each prompt is represented by a moderate-dimensional vector. In the subsequent stage for evaluation and selection, we construct a surrogate model of the score regarding the moderate-dimensional vectors that represent the prompts. We propose sequentially selecting the prompt for evaluation based on this constructed surrogate model. We prove the consistency of the sequential evaluation procedure in our framework. We also conduct numerical experiments to demonstrate the efficacy of our proposed framework, providing practical instructions for implementation.

We show that established performance metrics in binary classification, such as the F-score, the Jaccard similarity coefficient or Matthews' correlation coefficient (MCC), are not robust to class imbalance in the sense that if the proportion of the minority class tends to $0$, the true positive rate (TPR) of the Bayes classifier under these metrics tends to $0$ as well. Thus, in imbalanced classification problems, these metrics favour classifiers which ignore the minority class. To alleviate this issue we introduce robust modifications of the F-score and the MCC for which, even in strongly imbalanced settings, the TPR is bounded away from $0$. We numerically illustrate the behaviour of the various performance metrics in simulations as well as on a credit default data set. We also discuss connections to the ROC and precision-recall curves and give recommendations on how to combine their usage with performance metrics.

In recent years, advancements in neural network designs and the availability of large-scale labeled datasets have led to significant improvements in the accuracy of piano transcription models. However, most previous work focused on high-performance offline transcription, neglecting deliberate consideration of model size. The goal of this work is to implement real-time inference for piano transcription while ensuring both high performance and lightweight. To this end, we propose novel architectures for convolutional recurrent neural networks, redesigning an existing autoregressive piano transcription model. First, we extend the acoustic module by adding a frequency-conditioned FiLM layer to the CNN module to adapt the convolutional filters on the frequency axis. Second, we improve note-state sequence modeling by using a pitchwise LSTM that focuses on note-state transitions within a note. In addition, we augment the autoregressive connection with an enhanced recursive context. Using these components, we propose two types of models; one for high performance and the other for high compactness. Through extensive experiments, we show that the proposed models are comparable to state-of-the-art models in terms of note accuracy on the MAESTRO dataset. We also investigate the effective model size and real-time inference latency by gradually streamlining the architecture. Finally, we conduct cross-data evaluation on unseen piano datasets and in-depth analysis to elucidate the effect of the proposed components in the view of note length and pitch range.

Key-value sequence data has become ubiquitous and naturally appears in a variety of real-world applications, ranging from the user-product purchasing sequences in e-commerce, to network packet sequences forwarded by routers in networking. Classifying these key-value sequences is important in many scenarios such as user profiling and malicious applications identification. In many time-sensitive scenarios, besides the requirement of classifying a key-value sequence accurately, it is also desired to classify a key-value sequence early, in order to respond fast. However, these two goals are conflicting in nature, and it is challenging to achieve them simultaneously. In this work, we formulate a novel tangled key-value sequence early classification problem, where a tangled key-value sequence is a mixture of several concurrent key-value sequences with different keys. The goal is to classify each individual key-value sequence sharing a same key both accurately and early. To address this problem, we propose a novel method, i.e., Key-Value sequence Early Co-classification (KVEC), which leverages both inner- and inter-correlations of items in a tangled key-value sequence through key correlation and value correlation to learn a better sequence representation. Meanwhile, a time-aware halting policy decides when to stop the ongoing key-value sequence and classify it based on current sequence representation. Experiments on both real-world and synthetic datasets demonstrate that our method outperforms the state-of-the-art baselines significantly. KVEC improves the prediction accuracy by up to $4.7 - 17.5\%$ under the same prediction earliness condition, and improves the harmonic mean of accuracy and earliness by up to $3.7 - 14.0\%$.