Equilibrium properties in statistical physics are obtained by computing averages with respect to Boltzmann-Gibbs measures, sampled in practice using ergodic dynamics such as the Langevin dynamics. Some quantities however cannot be computed by simply sampling the Boltzmann-Gibbs measure, in particular transport coefficients, which relate the current of some physical quantity of interest to the forcing needed to induce it. For instance, a temperature difference induces an energy current, the proportionality factor between these two quantities being the thermal conductivity. From an abstract point of view, transport coefficients can also be considered as some form of sensitivity analysis with respect to an added forcing to the baseline dynamics. There are various numerical techniques to estimate transport coefficients, which all suffer from large errors, in particular large statistical errors. This contribution reviews the most popular methods, namely the Green-Kubo approach where the transport coefficient is expressed as some time-integrated correlation function, and the approach based on longtime averages of the stochastic dynamics perturbed by an external driving (so-called nonequilibrium molecular dynamics). In each case, the various sources of errors are made precise, in particular the bias related to the time discretization of the underlying continuous dynamics, and the variance of the associated Monte Carlo estimators. Some recent alternative techniques to estimate transport coefficients are also discussed.
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Achieving convergence of multiple learning agents in general $N$-player games is imperative for the development of safe and reliable machine learning (ML) algorithms and their application to autonomous systems. Yet it is known that, outside the bounds of simple two-player games, convergence cannot be taken for granted. To make progress in resolving this problem, we study the dynamics of smooth Q-Learning, a popular reinforcement learning algorithm which quantifies the tendency for learning agents to explore their state space or exploit their payoffs. We show a sufficient condition on the rate of exploration such that the Q-Learning dynamics is guaranteed to converge to a unique equilibrium in any game. We connect this result to games for which Q-Learning is known to converge with arbitrary exploration rates, including weighted Potential games and weighted zero sum polymatrix games. Finally, we examine the performance of the Q-Learning dynamic as measured by the Time Averaged Social Welfare, and comparing this with the Social Welfare achieved by the equilibrium. We provide a sufficient condition whereby the Q-Learning dynamic will outperform the equilibrium even if the dynamics do not converge.
In medical practice, treatments are selected based on the expected causal effects on patient outcomes. Here, the gold standard for estimating causal effects are randomized controlled trials; however, such trials are costly and sometimes even unethical. Instead, medical practice is increasingly interested in estimating causal effects among patient (sub)groups from electronic health records, that is, observational data. In this paper, we aim at estimating the average causal effect (ACE) from observational data (patient trajectories) that are collected over time. For this, we propose DeepACE: an end-to-end deep learning model. DeepACE leverages the iterative G-computation formula to adjust for the bias induced by time-varying confounders. Moreover, we develop a novel sequential targeting procedure which ensures that DeepACE has favorable theoretical properties, i.e., is doubly robust and asymptotically efficient. To the best of our knowledge, this is the first work that proposes an end-to-end deep learning model tailored for estimating time-varying ACEs. We compare DeepACE in an extensive number of experiments, confirming that it achieves state-of-the-art performance. We further provide a case study for patients suffering from low back pain to demonstrate that DeepACE generates important and meaningful findings for clinical practice. Our work enables practitioners to develop effective treatment recommendations based on population effects.
We discuss the prediction accuracy of assumed statistical models in terms of prediction errors for the generalized linear model and penalized maximum likelihood methods. We derive the forms of estimators for the prediction errors, such as $C_p$ criterion, information criteria, and leave-one-out cross validation (LOOCV) error, using the generalized approximate message passing (GAMP) algorithm and replica method. These estimators coincide with each other when the number of model parameters is sufficiently small; however, there is a discrepancy between them in particular in the parameter region where the number of model parameters is larger than the data dimension. In this paper, we review the prediction errors and corresponding estimators, and discuss their differences. In the framework of GAMP, we show that the information criteria can be expressed by using the variance of the estimates. Further, we demonstrate how to approach LOOCV error from the information criteria by utilizing the expression provided by GAMP.
For the approximation and simulation of twofold iterated stochastic integrals and the corresponding L\'{e}vy areas w.r.t. a multi-dimensional Wiener process, we review four algorithms based on a Fourier series approach. Especially, the very efficient algorithm due to Wiktorsson and a newly proposed algorithm due to Mrongowius and R\"ossler are considered. To put recent advances into context, we analyse the four Fourier-based algorithms in a unified framework to highlight differences and similarities in their derivation. A comparison of theoretical properties is complemented by a numerical simulation that reveals the order of convergence for each algorithm. Further, concrete instructions for the choice of the optimal algorithm and parameters for the simulation of solutions for stochastic (partial) differential equations are given. Additionally, we provide advice for an efficient implementation of the considered algorithms and incorporated these insights into an open source toolbox that is freely available for both Julia and MATLAB programming languages. The performance of this toolbox is analysed by comparing it to some existing implementations, where we observe a significant speed-up.
Endoluminal reconstruction using flow diverters represents a novel paradigm for the minimally invasive treatment of intracranial aneurysms. The configuration assumed by these very dense braided stents once deployed within the parent vessel is not easily predictable and medical volumetric images alone may be insufficient to plan the treatment satisfactorily. Therefore, here we propose a fast and accurate machine learning and reduced order modelling framework, based on finite element simulations, to assist practitioners in the planning and interventional stages. It consists of a first classification step to determine a priori whether a simulation will be successful (good conformity between stent and vessel) or not from a clinical perspective, followed by a regression step that provides an approximated solution of the deployed stent configuration. The latter is achieved using a non-intrusive reduced order modelling scheme that combines the proper orthogonal decomposition algorithm and Gaussian process regression. The workflow was validated on an idealised intracranial artery with a saccular aneurysm and the effect of six geometrical and surgical parameters on the outcome of stent deployment was studied. The two-step workflow allows the classification of deployment conditions with up to 95% accuracy and real-time prediction of the stent deployed configuration with an average prediction error never greater than the spatial resolution of 3D rotational angiography (0.15 mm). These results are promising as they demonstrate the ability of these techniques to achieve simulations within a few milliseconds while retaining the mechanical realism and predictability of the stent deployed configuration.
We propose a computationally and statistically efficient procedure for segmenting univariate data under piecewise linearity. The proposed moving sum (MOSUM) methodology detects multiple change points where the underlying signal undergoes discontinuous jumps and/or slope changes. Theoretically, it controls the family-wise error rate at a given significance level asymptotically and achieves consistency in multiple change point detection, as well as matching the minimax optimal rate of estimation when the signal is piecewise linear and continuous, all under weak assumptions permitting serial dependence and heavy-tailedness. Computationally, the complexity of the MOSUM procedure is $O(n)$ which, combined with its good performance on simulated datasets, making it highly attractive in comparison with the existing methods. We further demonstrate its good performance on a real data example on rolling element-bearing prognostics.
Parameter estimation and model selection for stochastic differential equations for biological growth
In this paper, we consider stochastic versions of three classical growth models given by ordinary differential equations (ODEs). Indeed we use stochastic versions of Von Bertalanffy, Gompertz, and Logistic differential equations as models. We assume that each stochastic differential equation (SDE) has some crucial parameters in the drift to be estimated and we use the Maximum Likelihood Estimator (MLE) to estimate them. For estimating the diffusion parameter, we use the MLE for two cases and the quadratic variation of the data for one of the SDEs. We apply the Akaike information criterion (AIC) to choose the best model for the simulated data. We consider that the AIC is a function of the drift parameter. We present a simulation study to validate our selection method. The proposed methodology could be applied to datasets with continuous and discrete observations, but also with highly sparse data. Indeed, we can use this method even in the extreme case where we have observed only one point for each path, under the condition that we observed a sufficient number of trajectories. For the last two cases, the data can be viewed as incomplete observations of a model with a tractable likelihood function; then, we propose a version of the Expectation Maximization (EM) algorithm to estimate these parameters. This type of datasets typically appears in fishery, for instance.
In this paper, I try to tame "Basu's elephants" (data with extreme selection on observables). I propose new practical large-sample and finite-sample methods for estimating and inferring heterogeneous causal effects (under unconfoundedness) in the empirically relevant context of limited overlap. I develop a general principle called "Stable Probability Weighting" (SPW) that can be used as an alternative to the widely used Inverse Probability Weighting (IPW) technique, which relies on strong overlap. I show that IPW (or its augmented version), when valid, is a special case of the more general SPW (or its doubly robust version), which adjusts for the extremeness of the conditional probabilities of the treatment states. The SPW principle can be implemented using several existing large-sample parametric, semiparametric, and nonparametric procedures for conditional moment models. In addition, I provide new finite-sample results that apply when unconfoundedness is plausible within fine strata. Since IPW estimation relies on the problematic reciprocal of the estimated propensity score, I develop a "Finite-Sample Stable Probability Weighting" (FPW) set-estimator that is unbiased in a sense. I also propose new finite-sample inference methods for testing a general class of weak null hypotheses. The associated computationally convenient methods, which can be used to construct valid confidence sets and to bound the finite-sample confidence distribution, are of independent interest. My large-sample and finite-sample frameworks extend to the setting of multivalued treatments.
Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.
With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.
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