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The proximal Galerkin finite element method is a high-order, nonlinear numerical method that preserves the geometric and algebraic structure of bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free-boundary problems, enforce discrete maximum principles, and develop scalable, mesh-independent algorithms for optimal design. The paper begins with a derivation of the latent variable proximal point (LVPP) method: an unconditionally stable alternative to the interior point method. LVPP is an infinite-dimensional optimization algorithm that may be viewed as having an adaptive (Bayesian) barrier function that is updated with a new informative prior at each (outer loop) optimization iteration. One of the main benefits of this algorithm is witnessed when analyzing the classical obstacle problem. Therein, we find that the original variational inequality can be replaced by a sequence of semilinear partial differential equations (PDEs) that are readily discretized and solved with, e.g., high-order finite elements. Throughout this work, we arrive at several unexpected contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field density-based topology optimization. The complete latent variable proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis.

We propose theoretical analyses of a modified natural gradient descent method in the neural network function space based on the eigendecompositions of neural tangent kernel and Fisher information matrix. We firstly present analytical expression for the function learned by this modified natural gradient under the assumptions of Gaussian distribution and infinite width limit. Thus, we explicitly derive the generalization error of the learned neural network function using theoretical methods from eigendecomposition and statistics theory. By decomposing of the total generalization error attributed to different eigenspace of the kernel in function space, we propose a criterion for balancing the errors stemming from training set and the distribution discrepancy between the training set and the true data. Through this approach, we establish that modifying the training direction of the neural network in function space leads to a reduction in the total generalization error. Furthermore, We demonstrate that this theoretical framework is capable to explain many existing results of generalization enhancing methods. These theoretical results are also illustrated by numerical examples on synthetic data.

Conversion rate prediction is critical to many online applications such as digital display advertising. To capture dynamic data distribution, industrial systems often require retraining models on recent data daily or weekly. However, the delay of conversion behavior usually leads to incorrect labeling, which is called delayed feedback problem. Existing work may fail to introduce the correct information about false negative samples due to data sparsity and dynamic data distribution. To directly introduce the correct feedback label information, we propose an Unbiased delayed feedback Label Correction framework (ULC), which uses an auxiliary model to correct labels for observed negative feedback samples. Firstly, we theoretically prove that the label-corrected loss is an unbiased estimate of the oracle loss using true labels. Then, as there are no ready training data for label correction, counterfactual labeling is used to construct artificial training data. Furthermore, since counterfactual labeling utilizes only partial training data, we design an embedding-based alternative training method to enhance performance. Comparative experiments on both public and private datasets and detailed analyses show that our proposed approach effectively alleviates the delayed feedback problem and consistently outperforms the previous state-of-the-art methods.

Explicit model-predictive control (MPC) is a widely used control design method that employs optimization tools to find control policies offline; commonly it is posed as a semi-definite program (SDP) or as a mixed-integer SDP in the case of hybrid systems. However, mixed-integer SDPs are computationally expensive, motivating alternative formulations, such as zonotope-based MPC (zonotopes are a special type of symmetric polytopes). In this paper, we propose a robust explicit MPC method applicable to hybrid systems. More precisely, we extend existing zonotope-based MPC methods to account for multiplicative parametric uncertainty. Additionally, we propose a convex zonotope order reduction method that takes advantage of the iterative structure of the zonotope propagation problem to promote diagonal blocks in the zonotope generators and lower the number of decision variables. Finally, we developed a quasi-time-free policy choice algorithm, allowing the system to start from any point on the trajectory and avoid chattering associated with discrete switching of linear control policies based on the current state's membership in state-space regions. Last but not least, we verify the validity of the proposed methods on two experimental setups, varying physical parameters between experiments.

This paper considers the Cauchy problem for the nonlinear dynamic string equation of Kirchhoff-type with time-varying coefficients. The objective of this work is to develop a temporal discretization algorithm capable of approximating a solution to this initial-boundary value problem. To this end, a symmetric three-layer semi-discrete scheme is employed with respect to the temporal variable, wherein the value of a nonlinear term is evaluated at the middle node point. This approach enables the numerical solutions per temporal step to be obtained by inverting the linear operators, yielding a system of second-order linear ordinary differential equations. Local convergence of the proposed scheme is established, and it achieves quadratic convergence concerning the step size of the discretization of time on the local temporal interval. We have conducted several numerical experiments using the proposed algorithm for various test problems to validate its performance. It can be said that the obtained numerical results are in accordance with the theoretical findings.

Optimal Transport has sparked vivid interest in recent years, in particular thanks to the Wasserstein distance, which provides a geometrically sensible and intuitive way of comparing probability measures. For computational reasons, the Sliced Wasserstein (SW) distance was introduced as an alternative to the Wasserstein distance, and has seen uses for training generative Neural Networks (NNs). While convergence of Stochastic Gradient Descent (SGD) has been observed practically in such a setting, there is to our knowledge no theoretical guarantee for this observation. Leveraging recent works on convergence of SGD on non-smooth and non-convex functions by Bianchi et al. (2022), we aim to bridge that knowledge gap, and provide a realistic context under which fixed-step SGD trajectories for the SW loss on NN parameters converge. More precisely, we show that the trajectories approach the set of (sub)-gradient flow equations as the step decreases. Under stricter assumptions, we show a much stronger convergence result for noised and projected SGD schemes, namely that the long-run limits of the trajectories approach a set of generalised critical points of the loss function.

Modern cell-perturbation experiments expose cells to panels of hundreds of stimuli, such as cytokines or CRISPR guides that perform gene knockouts. These experiments are designed to investigate whether a particular gene is upregulated or downregulated by exposure to each treatment. However, due to high levels of experimental noise, typical estimators of whether a gene is up- or down-regulated make many errors. In this paper, we make two contributions. Our first contribution is a new estimator of regulatory effect that makes use of Gaussian processes and factor analysis to leverage auxiliary information about similarities among treatments, such as the chemical similarity among the drugs used to perturb cells. The new estimator typically has lower variance than unregularized estimators, which do not use auxiliary information, but higher bias. To assess whether this new estimator improves accuracy (i.e., achieves a favorable trade-off between bias and variance), we cannot simply compute its error on heldout data as ``ground truth'' about the effects of treatments is unavailable. Our second contribution is a novel data-splitting method to evaluate error rates. This data-splitting method produces valid error bounds using ``sign-valid'' estimators, which by definition have the correct sign more often than not. Using this data-splitting method, through a series of case studies we find that our new estimator, which leverages auxiliary information, can yield a three-fold reduction in type S error rate.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Stretch energy minimization (SEM) is widely recognized as one of the most effective approaches for the computation of area-preserving mappings. In this paper, we propose a novel preconditioned nonlinear conjugate gradient method for SEM with guaranteed theoretical convergence. Numerical experiments indicate that our new approach has significantly improved area-preserving accuracy and computational efficiency compared to another state-of-the-art algorithm. Furthermore, we present an application of surface registration to illustrate the practical utility of area-preserving mappings as parameterizations of surfaces.

The ability to envision future states is crucial to informed decision making while interacting with dynamic environments. With cameras providing a prevalent and information rich sensing modality, the problem of predicting future states from image sequences has garnered a lot of attention. Current state of the art methods typically train large parametric models for their predictions. Though often able to predict with accuracy, these models rely on the availability of large training datasets to converge to useful solutions. In this paper we focus on the problem of predicting future images of an image sequence from very little training data. To approach this problem, we use non-parametric models to take a probabilistic approach to image prediction. We generate probability distributions over sequentially predicted images and propagate uncertainty through time to generate a confidence metric for our predictions. Gaussian Processes are used for their data efficiency and ability to readily incorporate new training data online. We showcase our method by successfully predicting future frames of a smooth fluid simulation environment.