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High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of parameters. In this work, we derive reduced order models for the semi-discrete Hamiltonian system resulting from a geometric particle-in-cell approximation of the parametric Vlasov-Poisson equations. Since the problem's non-dissipative and highly nonlinear nature makes it reducible only locally in time, we adopt a nonlinear reduced basis approach where the reduced phase space evolves in time. This strategy allows a significant reduction in the number of simulated particles, but the evaluation of the nonlinear operators associated with the Vlasov-Poisson coupling remains computationally expensive. We propose a novel reduction of the nonlinear terms that combines adaptive parameter sampling and hyper-reduction techniques to address this. The proposed approach allows decoupling the operations having a cost dependent on the number of particles from those that depend on the instances of the required parameters. In particular, in each time step, the electric potential is approximated via dynamic mode decomposition (DMD) and the particle-to-grid map via a discrete empirical interpolation method (DEIM). These approximations are constructed from data obtained from a past temporal window at a few selected values of the parameters to guarantee a computationally efficient adaptation. The resulting DMD-DEIM reduced dynamical system retains the Hamiltonian structure of the full model, provides good approximations of the solution, and can be solved at a reduced computational cost.

Batch active learning is a popular approach for efficiently training machine learning models on large, initially unlabelled datasets by repeatedly acquiring labels for batches of data points. However, many recent batch active learning methods are white-box approaches and are often limited to differentiable parametric models: they score unlabeled points using acquisition functions based on model embeddings or first- and second-order derivatives. In this paper, we propose black-box batch active learning for regression tasks as an extension of white-box approaches. Crucially, our method only relies on model predictions. This approach is compatible with a wide range of machine learning models, including regular and Bayesian deep learning models and non-differentiable models such as random forests. It is rooted in Bayesian principles and utilizes recent kernel-based approaches. This allows us to extend a wide range of existing state-of-the-art white-box batch active learning methods (BADGE, BAIT, LCMD) to black-box models. We demonstrate the effectiveness of our approach through extensive experimental evaluations on regression datasets, achieving surprisingly strong performance compared to white-box approaches for deep learning models.

Feature bagging is a well-established ensembling method which aims to reduce prediction variance by training estimators in an ensemble on random subsamples or projections of features. Typically, ensembles are chosen to be homogeneous, in the sense the the number of feature dimensions available to an estimator is uniform across the ensemble. Here, we introduce heterogeneous feature ensembling, with estimators built on varying number of feature dimensions, and consider its performance in a linear regression setting. We study an ensemble of linear predictors, each fit using ridge regression on a subset of the available features. We allow the number of features included in these subsets to vary. Using the replica trick from statistical physics, we derive learning curves for ridge ensembles with deterministic linear masks. We obtain explicit expressions for the learning curves in the case of equicorrelated data with an isotropic feature noise. Using the derived expressions, we investigate the effect of subsampling and ensembling, finding sharp transitions in the optimal ensembling strategy in the parameter space of noise level, data correlations, and data-task alignment. Finally, we suggest variable-dimension feature bagging as a strategy to mitigate double descent for robust machine learning in practice.

In this paper we demonstrate how sub-Riemannian geometry can be used for manifold learning and surface reconstruction by combining local linear approximations of a point cloud to obtain lower dimensional bundles. Local approximations obtained by local PCAs are collected into a rank $k$ tangent subbundle on $\mathbb{R}^d$, $k<d$, which we call a principal subbundle. This determines a sub-Riemannian metric on $\mathbb{R}^d$. We show that sub-Riemannian geodesics with respect to this metric can successfully be applied to a number of important problems, such as: explicit construction of an approximating submanifold $M$, construction of a representation of the point-cloud in $\mathbb{R}^k$, and computation of distances between observations, taking the learned geometry into account. The reconstruction is guaranteed to equal the true submanifold in the limit case where tangent spaces are estimated exactly. Via simulations, we show that the framework is robust when applied to noisy data. Furthermore, the framework generalizes to observations on an a priori known Riemannian manifold.

Forward simulation-based uncertainty quantification that studies the distribution of quantities of interest (QoI) is a crucial component for computationally robust engineering design and prediction. There is a large body of literature devoted to accurately assessing statistics of QoIs, and in particular, multilevel or multifidelity approaches are known to be effective, leveraging cost-accuracy tradeoffs between a given ensemble of models. However, effective algorithms that can estimate the full distribution of QoIs are still under active development. In this paper, we introduce a general multifidelity framework for estimating the cumulative distribution function (CDF) of a vector-valued QoI associated with a high-fidelity model under a budget constraint. Given a family of appropriate control variates obtained from lower-fidelity surrogates, our framework involves identifying the most cost-effective model subset and then using it to build an approximate control variates estimator for the target CDF. We instantiate the framework by constructing a family of control variates using intermediate linear approximators and rigorously analyze the corresponding algorithm. Our analysis reveals that the resulting CDF estimator is uniformly consistent and asymptotically optimal as the budget tends to infinity, with only mild moment and regularity assumptions on the joint distribution of QoIs. The approach provides a robust multifidelity CDF estimator that is adaptive to the available budget, does not require \textit{a priori} knowledge of cross-model statistics or model hierarchy, and applies to multiple dimensions. We demonstrate the efficiency and robustness of the approach using test examples of parametric PDEs and stochastic differential equations including both academic instances and more challenging engineering problems.

The demand of computational resources for the modeling process increases as the scale of the datasets does, since traditional approaches for regression involve inverting huge data matrices. The main problem relies on the large data size, and so a standard approach is subsampling that aims at obtaining the most informative portion of the big data. In the current paper, we explore an existing approach based on leverage scores, proposed for subdata selection in linear model discrimination. Our objective is to propose the aforementioned approach for selecting the most informative data points to estimate unknown parameters in both the first-order linear model and a model with interactions. We conclude that the approach based on leverage scores improves existing approaches, providing simulation experiments as well as a real data application.

The multivariate adaptive regression spline (MARS) is one of the popular estimation methods for nonparametric multivariate regressions. However, as MARS is based on marginal splines, to incorporate interactions of covariates, products of the marginal splines must be used, which leads to an unmanageable number of basis functions when the order of interaction is high and results in low estimation efficiency. In this paper, we improve the performance of MARS by using linear combinations of the covariates which achieve sufficient dimension reduction. The special basis functions of MARS facilitate calculation of gradients of the regression function, and estimation of the linear combinations is obtained via eigen-analysis of the outer-product of the gradients. Under some technical conditions, the asymptotic theory is established for the proposed estimation method. Numerical studies including both simulation and empirical applications show its effectiveness in dimension reduction and improvement over MARS and other commonly-used nonparametric methods in regression estimation and prediction.

Synthetic time series are often used in practical applications to augment the historical time series dataset for better performance of machine learning algorithms, amplify the occurrence of rare events, and also create counterfactual scenarios described by the time series. Distributional-similarity (which we refer to as realism) as well as the satisfaction of certain numerical constraints are common requirements in counterfactual time series scenario generation requests. For instance, the US Federal Reserve publishes synthetic market stress scenarios given by the constrained time series for financial institutions to assess their performance in hypothetical recessions. Existing approaches for generating constrained time series usually penalize training loss to enforce constraints, and reject non-conforming samples. However, these approaches would require re-training if we change constraints, and rejection sampling can be computationally expensive, or impractical for complex constraints. In this paper, we propose a novel set of methods to tackle the constrained time series generation problem and provide efficient sampling while ensuring the realism of generated time series. In particular, we frame the problem using a constrained optimization framework and then we propose a set of generative methods including ``GuidedDiffTime'', a guided diffusion model to generate realistic time series. Empirically, we evaluate our work on several datasets for financial and energy data, where incorporating constraints is critical. We show that our approaches outperform existing work both qualitatively and quantitatively. Most importantly, we show that our ``GuidedDiffTime'' model is the only solution where re-training is not necessary for new constraints, resulting in a significant carbon footprint reduction.

Pre-trained Language Models (PLMs) have achieved great success in various Natural Language Processing (NLP) tasks under the pre-training and fine-tuning paradigm. With large quantities of parameters, PLMs are computation-intensive and resource-hungry. Hence, model pruning has been introduced to compress large-scale PLMs. However, most prior approaches only consider task-specific knowledge towards downstream tasks, but ignore the essential task-agnostic knowledge during pruning, which may cause catastrophic forgetting problem and lead to poor generalization ability. To maintain both task-agnostic and task-specific knowledge in our pruned model, we propose ContrAstive Pruning (CAP) under the paradigm of pre-training and fine-tuning. It is designed as a general framework, compatible with both structured and unstructured pruning. Unified in contrastive learning, CAP enables the pruned model to learn from the pre-trained model for task-agnostic knowledge, and fine-tuned model for task-specific knowledge. Besides, to better retain the performance of the pruned model, the snapshots (i.e., the intermediate models at each pruning iteration) also serve as effective supervisions for pruning. Our extensive experiments show that adopting CAP consistently yields significant improvements, especially in extremely high sparsity scenarios. With only 3% model parameters reserved (i.e., 97% sparsity), CAP successfully achieves 99.2% and 96.3% of the original BERT performance in QQP and MNLI tasks. In addition, our probing experiments demonstrate that the model pruned by CAP tends to achieve better generalization ability.

State-of-the-art Convolutional Neural Network (CNN) benefits a lot from multi-task learning (MTL), which learns multiple related tasks simultaneously to obtain shared or mutually related representations for different tasks. The most widely-used MTL CNN structure is based on an empirical or heuristic split on a specific layer (e.g., the last convolutional layer) to minimize different task-specific losses. However, this heuristic sharing/splitting strategy may be harmful to the final performance of one or multiple tasks. In this paper, we propose a novel CNN structure for MTL, which enables automatic feature fusing at every layer. Specifically, we first concatenate features from different tasks according to their channel dimension, and then formulate the feature fusing problem as discriminative dimensionality reduction. We show that this discriminative dimensionality reduction can be done by 1x1 Convolution, Batch Normalization, and Weight Decay in one CNN, which we refer to as Neural Discriminative Dimensionality Reduction (NDDR). We perform ablation analysis in details for different configurations in training the network. The experiments carried out on different network structures and different task sets demonstrate the promising performance and desirable generalizability of our proposed method.