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In this work, we consider the problem of building distribution-free prediction intervals with finite-sample conditional coverage guarantees. Conformal prediction (CP) is an increasingly popular framework for building prediction intervals with distribution-free guarantees, but these guarantees only ensure marginal coverage: the probability of coverage is averaged over a random draw of both the training and test data, meaning that there might be substantial undercoverage within certain subpopulations. Instead, ideally, we would want to have local coverage guarantees that hold for each possible value of the test point's features. While the impossibility of achieving pointwise local coverage is well established in the literature, many variants of conformal prediction algorithm show favorable local coverage properties empirically. Relaxing the definition of local coverage can allow for a theoretical understanding of this empirical phenomenon. We aim to bridge this gap between theoretical validation and empirical performance by proving achievable and interpretable guarantees for a relaxed notion of local coverage. Building on the localized CP method of Guan (2023) and the weighted CP framework of Tibshirani et al. (2019), we propose a new method, randomly-localized conformal prediction (RLCP), which returns prediction intervals that are not only marginally valid but also achieve a relaxed local coverage guarantee and guarantees under covariate shift. Through a series of simulations and real data experiments, we validate these coverage guarantees of RLCP while comparing it with the other local conformal prediction methods.

We propose a CPU-GPU heterogeneous computing method for solving time-evolution partial differential equation problems many times with guaranteed accuracy, in short time-to-solution and low energy-to-solution. On a single-GH200 node, the proposed method improved the computation speed by 86.4 and 8.67 times compared to the conventional method run only on CPU and only on GPU, respectively. Furthermore, the energy-to-solution was reduced by 32.2-fold (from 9944 J to 309 J) and 7.01-fold (from 2163 J to 309 J) when compared to using only the CPU and GPU, respectively. Using the proposed method on the Alps supercomputer, a 51.6-fold and 6.98-fold speedup was attained when compared to using only the CPU and GPU, respectively, and a high weak scaling efficiency of 94.3% was obtained up to 1,920 compute nodes. These implementations were realized using directive-based parallel programming models while enabling portability, indicating that directives are highly effective in analyses in heterogeneous computing environments.

Finding vertex-to-vertex correspondences in real-world graphs is a challenging task with applications in a wide variety of domains. Structural matching based on graphs connectivities has attracted considerable attention, while the integration of all the other information stemming from vertices and edges attributes has been mostly left aside. Here we present the Graph Attributes and Structure Matching (GASM) algorithm, which provides high-quality solutions by integrating all the available information in a unified framework. Parameters quantifying the reliability of the attributes can tune how much the solutions should rely on the structure or on the attributes. We further show that even without attributes GASM consistently finds as-good-as or better solutions than state-of-the-art algorithms, with similar processing times.

We formulate a uniform tail bound for empirical processes indexed by a class of functions, in terms of the individual deviations of the functions rather than the worst-case deviation in the considered class. The tail bound is established by introducing an initial ``deflation'' step to the standard generic chaining argument. The resulting tail bound is the sum of the complexity of the ``deflated function class'' in terms of a generalization of Talagrand's $\gamma$ functional, and the deviation of the function instance, both of which are formulated based on the natural seminorm induced by the corresponding Cram\'{e}r functions. Leveraging another less demanding natural seminorm, we also show similar bounds, though with implicit dependence on the sample size, in the more general case where finite exponential moments cannot be assumed. We also provide approximations of the tail bounds in terms of the more prevalent Orlicz norms or their ``incomplete'' versions under suitable moment conditions.

We study average-reward Markov decision processes (AMDPs) and develop novel first-order methods with strong theoretical guarantees for both policy optimization and policy evaluation. Compared with intensive research efforts in finite sample analysis of policy gradient methods for discounted MDPs, existing studies on policy gradient methods for AMDPs mostly focus on regret bounds under restrictive assumptions, and they often lack guarantees on the overall sample complexities. Towards this end, we develop an average-reward stochastic policy mirror descent (SPMD) method for solving AMDPs with and without regularizers and provide convergence guarantees in terms of the long-term average reward. For policy evaluation, existing on-policy methods suffer from sub-optimal convergence rates as well as failure in handling insufficiently random policies due to the lack of exploration in the action space. To remedy these issues, we develop a variance-reduced temporal difference (VRTD) method with linear function approximation for randomized policies along with optimal convergence guarantees, and design an exploratory VRTD method that resolves the exploration issue and provides comparable convergence guarantees. By combining the policy evaluation and policy optimization parts, we establish sample complexity results for solving AMDPs under both generative and Markovian noise models. It is worth noting that when linear function approximation is utilized, our algorithm only needs to update in the low-dimensional parameter space and thus can handle MDPs with large state and action spaces.

Neural simulation-based inference (SBI) describes an emerging family of methods for Bayesian inference with intractable likelihood functions that use neural networks as surrogate models. Here we introduce sbijax, a Python package that implements a wide variety of state-of-the-art methods in neural simulation-based inference using a user-friendly programming interface. sbijax offers high-level functionality to quickly construct SBI estimators, and compute and visualize posterior distributions with only a few lines of code. In addition, the package provides functionality for conventional approximate Bayesian computation, to compute model diagnostics, and to automatically estimate summary statistics. By virtue of being entirely written in JAX, sbijax is extremely computationally efficient, allowing rapid training of neural networks and executing code automatically in parallel on both CPU and GPU.

We present a new Krylov subspace recycling method for solving a linear system of equations, or a sequence of slowly changing linear systems. Our approach is to reduce the computational overhead of recycling techniques while still benefiting from the acceleration afforded by such techniques. As such, this method augments an unprojected Krylov subspace. Furthermore, it combines randomized sketching and deflated restarting in a way that avoids orthogononalizing a full Krylov basis. We call this new method GMRES-SDR (sketched deflated restarting). With this new method, we provide new theory, which initially characterizes unaugmented sketched GMRES as a projection method for which the projectors involve the sketching operator. We demonstrate that sketched GMRES and its sibling method sketched FOM are an MR/OR pairing, just like GMRES and FOM. We furthermore obtain residual convergence estimates. Building on this, we characterize GMRES-SDR also in terms of sketching-based projectors. Compression of the augmented Krylov subspace for recycling is performed using a sketched version of harmonic Ritz vectors. We present results of numerical experiments demonstrating the effectiveness of GMRES-SDR over competitor methods such as GMRES-DR and GCRO-DR.

Model order reduction provides low-complexity high-fidelity surrogate models that allow rapid and accurate solutions of parametric differential equations. The development of reduced order models for parametric \emph{nonlinear} Hamiltonian systems is challenged by several factors: (i) the geometric structure encoding the physical properties of the dynamics; (ii) the slowly decaying Kolmogorov $n$-width of conservative dynamics; (iii) the gradient structure of the nonlinear flow velocity; (iv) high variations in the numerical rank of the state as a function of time and parameters. We propose to address these aspects via a structure-preserving adaptive approach that combines symplectic dynamical low-rank approximation with adaptive gradient-preserving hyper-reduction and parameters sampling. Additionally, we propose to vary in time the dimensions of both the reduced basis space and the hyper-reduction space by monitoring the quality of the reduced solution via an error indicator related to the projection error of the Hamiltonian vector field. The resulting adaptive hyper-reduced models preserve the geometric structure of the Hamiltonian flow, do not rely on prior information on the dynamics, and can be solved at a cost that is linear in the dimension of the full order model and linear in the number of test parameters. Numerical experiments demonstrate the improved performances of the fully adaptive models compared to the original and reduced models.

Scientific modeling and engineering applications rely heavily on parameter estimation methods to fit physical models and calibrate numerical simulations using real-world measurements. In the absence of analytic statistical models with tractable likelihoods, modern simulation-based inference (SBI) methods first use a numerical simulator to generate a dataset of parameters and simulated outputs. This dataset is then used to approximate the likelihood and estimate the system parameters given observation data. Several SBI methods employ machine learning emulators to accelerate data generation and parameter estimation. However, applying these approaches to high-dimensional physical systems remains challenging due to the cost and complexity of training high-dimensional emulators. This paper introduces Embed and Emulate (E&E): a new SBI method based on contrastive learning that efficiently handles high-dimensional data and complex, multimodal parameter posteriors. E&E learns a low-dimensional latent embedding of the data (i.e., a summary statistic) and a corresponding fast emulator in the latent space, eliminating the need to run expensive simulations or a high dimensional emulator during inference. We illustrate the theoretical properties of the learned latent space through a synthetic experiment and demonstrate superior performance over existing methods in a realistic, non-identifiable parameter estimation task using the high-dimensional, chaotic Lorenz 96 system.

Given a finite set of matrices with integer entries, the matrix mortality problem asks if there exists a product of these matrices equal to the zero matrix. We consider a special case of this problem where all entries of the matrices are nonnegative. This case is equivalent to the NFA mortality problem, which, given an NFA, asks for a word $w$ such that the image of every state under $w$ is the empty set. The size of the alphabet of the NFA is then equal to the number of matrices in the set. We study the length of shortest such words depending on the size of the alphabet. We show that for an NFA with $n$ states this length can be at least $2^n - 1$ for an alphabet of size $n$, $2^{(n - 4)/2}$ for an alphabet of size $3$ and $2^{(n - 2)/3}$ for an alphabet of size $2$. We also discuss further open problems related to mortality of NFAs and DFAs.