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Partial differential equations (PDEs) are crucial in modelling diverse phenomena across scientific disciplines, including seismic and medical imaging, computational fluid dynamics, image processing, and neural networks. Solving these PDEs on a large scale is an intricate and time-intensive process that demands careful tuning. This paper introduces automated code-generation techniques specifically tailored for distributed memory parallelism (DMP) to solve explicit finite-difference (FD) stencils at scale, a fundamental challenge in numerous scientific applications. These techniques are implemented and integrated into the Devito DSL and compiler framework, a well-established solution for automating the generation of FD solvers based on a high-level symbolic math input. Users benefit from modelling simulations at a high-level symbolic abstraction and effortlessly harnessing HPC-ready distributed-memory parallelism without altering their source code. This results in drastic reductions both in execution time and developer effort. While the contributions of this work are implemented and integrated within the Devito framework, the DMP concepts and the techniques applied are generally applicable to any FD solvers. A comprehensive performance evaluation of Devito's DMP via MPI demonstrates highly competitive weak and strong scaling on the Archer2 supercomputer, demonstrating the effectiveness of the proposed approach in meeting the demands of large-scale scientific simulations.

We propose an algorithm to construct optimal exact designs (EDs). Most of the work in the optimal regression design literature focuses on the approximate design (AD) paradigm due to its desired properties, including the optimality verification conditions derived by Kiefer (1959, 1974). ADs may have unbalanced weights, and practitioners may have difficulty implementing them with a designated run size $n$. Some EDs are constructed using rounding methods to get an integer number of runs at each support point of an AD, but this approach may not yield optimal results. To construct EDs, one may need to perform new combinatorial constructions for each $n$, and there is no unified approach to construct them. Therefore, we develop a systematic way to construct EDs for any given $n$. Our method can transform ADs into EDs while retaining high statistical efficiency in two steps. The first step involves constructing an AD by utilizing the convex nature of many design criteria. The second step employs a simulated annealing algorithm to search for the ED stochastically. Through several applications, we demonstrate the utility of our method for various design problems. Additionally, we show that the design efficiency approaches unity as the number of design points increases.

Distillation is the task of replacing a complicated machine learning model with a simpler model that approximates the original [BCNM06,HVD15]. Despite many practical applications, basic questions about the extent to which models can be distilled, and the runtime and amount of data needed to distill, remain largely open. To study these questions, we initiate a general theory of distillation, defining PAC-distillation in an analogous way to PAC-learning [Val84]. As applications of this theory: (1) we propose new algorithms to extract the knowledge stored in the trained weights of neural networks -- we show how to efficiently distill neural networks into succinct, explicit decision tree representations when possible by using the ``linear representation hypothesis''; and (2) we prove that distillation can be much cheaper than learning from scratch, and make progress on characterizing its complexity.

The two-fluid plasma model has a wide range of timescales which must all be numerically resolved regardless of the timescale on which plasma dynamics occurs. The answer to solving numerically stiff systems is generally to utilize unconditionally stable implicit time advance methods. Hybridizable discontinuous Galerkin (HDG) methods have emerged as a powerful tool for solving stiff partial differential equations. The HDG framework combines the advantages of the discontinuous Galerkin (DG) method, such as high-order accuracy and flexibility in handling mixed hyperbolic/parabolic PDEs with the advantage of classical continuous finite element methods for constructing small numerically stable global systems which can be solved implicitly. In this research we quantify the numerical stability conditions for the two-fluid equations and demonstrate how HDG can be used to avoid the strict stability requirements while maintaining high order accurate results.

Agent-based models (ABMs) are simulation models used in economics to overcome some of the limitations of traditional frameworks based on general equilibrium assumptions. However, agents within an ABM follow predetermined, not fully rational, behavioural rules which can be cumbersome to design and difficult to justify. Here we leverage multi-agent reinforcement learning (RL) to expand the capabilities of ABMs with the introduction of fully rational agents that learn their policy by interacting with the environment and maximising a reward function. Specifically, we propose a 'Rational macro ABM' (R-MABM) framework by extending a paradigmatic macro ABM from the economic literature. We show that gradually substituting ABM firms in the model with RL agents, trained to maximise profits, allows for a thorough study of the impact of rationality on the economy. We find that RL agents spontaneously learn three distinct strategies for maximising profits, with the optimal strategy depending on the level of market competition and rationality. We also find that RL agents with independent policies, and without the ability to communicate with each other, spontaneously learn to segregate into different strategic groups, thus increasing market power and overall profits. Finally, we find that a higher degree of rationality in the economy always improves the macroeconomic environment as measured by total output, depending on the specific rational policy, this can come at the cost of higher instability. Our R-MABM framework is general, it allows for stable multi-agent learning, and represents a principled and robust direction to extend existing economic simulators.

In this paper, we develop a general theory for adaptive nonparametric estimation of the mean function of a non-stationary and nonlinear time series model using deep neural networks (DNNs). We first consider two types of DNN estimators, non-penalized and sparse-penalized DNN estimators, and establish their generalization error bounds for general non-stationary time series. We then derive minimax lower bounds for estimating mean functions belonging to a wide class of nonlinear autoregressive (AR) models that include nonlinear generalized additive AR, single index, and threshold AR models. Building upon the results, we show that the sparse-penalized DNN estimator is adaptive and attains the minimax optimal rates up to a poly-logarithmic factor for many nonlinear AR models. Through numerical simulations, we demonstrate the usefulness of the DNN methods for estimating nonlinear AR models with intrinsic low-dimensional structures and discontinuous or rough mean functions, which is consistent with our theory.

With the recent success of generative models in image and text, the evaluation of generative models has gained a lot of attention. Whereas most generative models are compared in terms of scalar values such as Frechet Inception Distance (FID) or Inception Score (IS), in the last years (Sajjadi et al., 2018) proposed a definition of precision-recall curve to characterize the closeness of two distributions. Since then, various approaches to precision and recall have seen the light (Kynkaanniemi et al., 2019; Naeem et al., 2020; Park & Kim, 2023). They center their attention on the extreme values of precision and recall, but apart from this fact, their ties are elusive. In this paper, we unify most of these approaches under the same umbrella, relying on the work of (Simon et al., 2019). Doing so, we were able not only to recover entire curves, but also to expose the sources of the accounted pitfalls of the concerned metrics. We also provide consistency results that go well beyond the ones presented in the corresponding literature. Last, we study the different behaviors of the curves obtained experimentally.

We establish a connection between problems studied in rigidity theory and matroids arising from linear algebraic constructions like tensor products and symmetric products. A special case of this correspondence identifies the problem of giving a description of the correctable erasure patterns in a maximally recoverable tensor code with the problem of describing bipartite rigid graphs or low-rank completable matrix patterns. Additionally, we relate dependencies among symmetric products of generic vectors to graph rigidity and symmetric matrix completion. With an eye toward applications to computer science, we study the dependency of these matroids on the characteristic by giving new combinatorial descriptions in several cases, including the first description of the correctable patterns in an (m, n, a=2, b=2) maximally recoverable tensor code.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.