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In clinical trials of longitudinal continuous outcomes, reference based imputation (RBI) has commonly been applied to handle missing outcome data in settings where the estimand incorporates the effects of intercurrent events, e.g. treatment discontinuation. RBI was originally developed in the multiple imputation framework, however recently conditional mean imputation (CMI) combined with the jackknife estimator of the standard error was proposed as a way to obtain deterministic treatment effect estimates and correct frequentist inference. For both multiple and CMI, a mixed model for repeated measures (MMRM) is often used for the imputation model, but this can be computationally intensive to fit to multiple data sets (e.g. the jackknife samples) and lead to convergence issues with complex MMRM models with many parameters. Therefore, a step-wise approach based on sequential linear regression (SLR) of the outcomes at each visit was developed for the imputation model in the multiple imputation framework, but similar developments in the CMI framework are lacking. In this article, we fill this gap in the literature by proposing a SLR approach to implement RBI in the CMI framework, and justify its validity using theoretical results and simulations. We also illustrate our proposal on a real data application.

Engineers are often faced with the decision to select the most appropriate model for simulating the behavior of engineered systems, among a candidate set of models. Experimental monitoring data can generate significant value by supporting engineers toward such decisions. Such data can be leveraged within a Bayesian model updating process, enabling the uncertainty-aware calibration of any candidate model. The model selection task can subsequently be cast into a problem of decision-making under uncertainty, where one seeks to select the model that yields an optimal balance between the reward associated with model precision, in terms of recovering target Quantities of Interest (QoI), and the cost of each model, in terms of complexity and compute time. In this work, we examine the model selection task by means of Bayesian decision theory, under the prism of availability of models of various refinements, and thus varying levels of fidelity. In doing so, we offer an exemplary application of this framework on the IMAC-MVUQ Round-Robin Challenge. Numerical investigations show various outcomes of model selection depending on the target QoI.

The accuracy of solving partial differential equations (PDEs) on coarse grids is greatly affected by the choice of discretization schemes. In this work, we propose to learn time integration schemes based on neural networks which satisfy three distinct sets of mathematical constraints, i.e., unconstrained, semi-constrained with the root condition, and fully-constrained with both root and consistency conditions. We focus on the learning of 3-step linear multistep methods, which we subsequently applied to solve three model PDEs, i.e., the one-dimensional heat equation, the one-dimensional wave equation, and the one-dimensional Burgers' equation. The results show that the prediction error of the learned fully-constrained scheme is close to that of the Runge-Kutta method and Adams-Bashforth method. Compared to the traditional methods, the learned unconstrained and semi-constrained schemes significantly reduce the prediction error on coarse grids. On a grid that is 4 times coarser than the reference grid, the mean square error shows a reduction of up to an order of magnitude for some of the heat equation cases, and a substantial improvement in phase prediction for the wave equation. On a 32 times coarser grid, the mean square error for the Burgers' equation can be reduced by up to 35% to 40%.

We introduce time-ordered multibody interactions to describe complex systems manifesting temporal as well as multibody dependencies. First, we show how the dynamics of multivariate Markov chains can be decomposed in ensembles of time-ordered multibody interactions. Then, we present an algorithm to extract those interactions from data capturing the system-level dynamics of node states and a measure to characterize the complexity of interaction ensembles. Finally, we experimentally validate the robustness of our algorithm against statistical errors and its efficiency at inferring parsimonious interaction ensembles.

Spectral independence is a recently-developed framework for obtaining sharp bounds on the convergence time of the classical Glauber dynamics. This new framework has yielded optimal $O(n \log n)$ sampling algorithms on bounded-degree graphs for a large class of problems throughout the so-called uniqueness regime, including, for example, the problems of sampling independent sets, matchings, and Ising-model configurations. Our main contribution is to relax the bounded-degree assumption that has so far been important in establishing and applying spectral independence. Previous methods for avoiding degree bounds rely on using $L^p$-norms to analyse contraction on graphs with bounded connective constant (Sinclair, Srivastava, Yin; FOCS'13). The non-linearity of $L^p$-norms is an obstacle to applying these results to bound spectral independence. Our solution is to capture the $L^p$-analysis recursively by amortising over the subtrees of the recurrence used to analyse contraction. Our method generalises previous analyses that applied only to bounded-degree graphs. As a main application of our techniques, we consider the random graph $G(n,d/n)$, where the previously known algorithms run in time $n^{O(\log d)}$ or applied only to large $d$. We refine these algorithmic bounds significantly, and develop fast $n^{1+o(1)}$ algorithms based on Glauber dynamics that apply to all $d$, throughout the uniqueness regime.

Complexity is a fundamental concept underlying statistical learning theory that aims to inform generalization performance. Parameter count, while successful in low-dimensional settings, is not well-justified for overparameterized settings when the number of parameters is more than the number of training samples. We revisit complexity measures based on Rissanen's principle of minimum description length (MDL) and define a novel MDL-based complexity (MDL-COMP) that remains valid for overparameterized models. MDL-COMP is defined via an optimality criterion over the encodings induced by a good Ridge estimator class. We provide an extensive theoretical characterization of MDL-COMP for linear models and kernel methods and show that it is not just a function of parameter count, but rather a function of the singular values of the design or the kernel matrix and the signal-to-noise ratio. For a linear model with $n$ observations, $d$ parameters, and i.i.d. Gaussian predictors, MDL-COMP scales linearly with $d$ when $d<n$, but the scaling is exponentially smaller -- $\log d$ for $d>n$. For kernel methods, we show that MDL-COMP informs minimax in-sample error, and can decrease as the dimensionality of the input increases. We also prove that MDL-COMP upper bounds the in-sample mean squared error (MSE). Via an array of simulations and real-data experiments, we show that a data-driven Prac-MDL-COMP informs hyper-parameter tuning for optimizing test MSE with ridge regression in limited data settings, sometimes improving upon cross-validation and (always) saving computational costs. Finally, our findings also suggest that the recently observed double decent phenomenons in overparameterized models might be a consequence of the choice of non-ideal estimators.

Physics informed neural network (PINN) based solution methods for differential equations have recently shown success in a variety of scientific computing applications. Several authors have reported difficulties, however, when using PINNs to solve equations with multiscale features. The objective of the present work is to illustrate and explain the difficulty of using standard PINNs for the particular case of divergence-form elliptic partial differential equations (PDEs) with oscillatory coefficients present in the differential operator. We show that if the coefficient in the elliptic operator $a^{\epsilon}(x)$ is of the form $a(x/\epsilon)$ for a 1-periodic coercive function $a(\cdot)$, then the Frobenius norm of the neural tangent kernel (NTK) matrix associated to the loss function grows as $1/\epsilon^2$. This implies that as the separation of scales in the problem increases, training the neural network with gradient descent based methods to achieve an accurate approximation of the solution to the PDE becomes increasingly difficult. Numerical examples illustrate the stiffness of the optimization problem.

We propose a novel surrogate modelling approach to efficiently and accurately approximate the response of complex dynamical systems driven by time-varying exogenous excitations over extended time periods. Our approach, namely manifold nonlinear autoregressive modelling with exogenous input (mNARX), involves constructing a problem-specific exogenous input manifold that is optimal for constructing autoregressive surrogates. The manifold, which forms the core of mNARX, is constructed incrementally by incorporating the physics of the system, as well as prior expert- and domain- knowledge. Because mNARX decomposes the full problem into a series of smaller sub-problems, each with a lower complexity than the original, it scales well with the complexity of the problem, both in terms of training and evaluation costs of the final surrogate. Furthermore, mNARX synergizes well with traditional dimensionality reduction techniques, making it highly suitable for modelling dynamical systems with high-dimensional exogenous inputs, a class of problems that is typically challenging to solve. Since domain knowledge is particularly abundant in physical systems, such as those found in civil and mechanical engineering, mNARX is well suited for these applications. We demonstrate that mNARX outperforms traditional autoregressive surrogates in predicting the response of a classical coupled spring-mass system excited by a one-dimensional random excitation. Additionally, we show that mNARX is well suited for emulating very high-dimensional time- and state-dependent systems, even when affected by active controllers, by surrogating the dynamics of a realistic aero-servo-elastic onshore wind turbine simulator. In general, our results demonstrate that mNARX offers promising prospects for modelling complex dynamical systems, in terms of accuracy and efficiency.

Recurrent neural networks (RNNs) have yielded promising results for both recognizing objects in challenging conditions and modeling aspects of primate vision. However, the representational dynamics of recurrent computations remain poorly understood, especially in large-scale visual models. Here, we studied such dynamics in RNNs trained for object classification on MiniEcoset, a novel subset of ecoset. We report two main insights. First, upon inference, representations continued to evolve after correct classification, suggesting a lack of the notion of being ``done with classification''. Second, focusing on ``readout zones'' as a way to characterize the activation trajectories, we observe that misclassified representations exhibit activation patterns with lower L2 norm, and are positioned more peripherally in the readout zones. Such arrangements help the misclassified representations move into the correct zones as time progresses. Our findings generalize to networks with lateral and top-down connections, and include both additive and multiplicative interactions with the bottom-up sweep. The results therefore contribute to a general understanding of RNN dynamics in naturalistic tasks. We hope that the analysis framework will aid future investigations of other types of RNNs, including understanding of representational dynamics in primate vision.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.