This work explores the physics-driven machine learning technique Operator Inference (OpInf) for predicting the state of chaotic dynamical systems. OpInf provides a non-intrusive approach to infer approximations of polynomial operators in reduced space without having access to the full order operators appearing in discretized models. Datasets for the physics systems are generated using conventional numerical solvers and then projected to a low-dimensional space via Principal Component Analysis (PCA). In latent space, a least-squares problem is set to fit a quadratic polynomial operator which is subsequently employed in a time-integration scheme in order to produce extrapolations in the same space. Once solved, the inverse PCA operation is applied for reconstructing the extrapolations in the original space. The quality of the OpInf predictions is assessed via the Normalized Root Mean Squared Error (NRMSE) metric from which the Valid Prediction Time (VPT) is computed. Numerical experiments considering the chaotic systems Lorenz 96 and the Kuramoto-Sivashinsky equation show promising forecasting capabilities of the OpInf reduced order models with VPT ranges that outperform state-of-the-art machine learning methods such as backpropagation and reservoir computing recurrent neural networks [1], as well as Markov neural operators [2]. The best results based on randomized initial conditions show that Lorenz 96 system can be forecasted up to 6.66 or 3.19 Lyapunov time units corresponding to the forcing terms F=8 and F=10, respectively, while the KS system achieved remarkable 794 Lyapunov time units.
Cluster-level inference procedures are widely used for brain mapping. These methods compare the size of clusters obtained by thresholding brain maps to an upper bound under the global null hypothesis, computed using Random Field Theory or permutations. However, the guarantees obtained by this type of inference - i.e. at least one voxel is truly activated in the cluster - are not informative with regards to the strength of the signal therein. There is thus a need for methods to assess the amount of signal within clusters; yet such methods have to take into account that clusters are defined based on the data, which creates circularity in the inference scheme. This has motivated the use of post hoc estimates that allow statistically valid estimation of the proportion of activated voxels in clusters. In the context of fMRI data, the All-Resolutions Inference framework introduced in [25] provides post hoc estimates of the proportion of activated voxels. However, this method relies on parametric threshold families, which results in conservative inference. In this paper, we leverage randomization methods to adapt to data characteristics and obtain tighter false discovery control. We obtain Notip, for Non-parametric True Discovery Proportion control: a powerful, non-parametric method that yields statistically valid guarantees on the proportion of activated voxels in data-derived clusters. Numerical experiments demonstrate substantial gains in number of detections compared with state-of-the-art methods on 36 fMRI datasets. The conditions under which the proposed method brings benefits are also discussed.
For decades, uncertainty quantification techniques based on the spectral approach have been demonstrated to be computationally more efficient than the Monte Carlo method for a wide variety of problems, particularly when the dimensionality of the probability space is relatively low. The time-dependent generalized polynomial chaos (TD-gPC) is one such technique that uses an evolving orthogonal basis to better represent the stochastic part of the solution space in time. In this paper, we present a new numerical method that uses the concept of 'enriched stochastic flow maps' to track the evolution of the stochastic part of the solution space in time. The computational cost of this proposed flow-driven stochastic chaos (FSC) method is an order of magnitude lower than TD-gPC for comparable solution accuracy. This gain in computational cost is realized because, unlike most existing methods, the number of basis vectors required to track the stochastic part of the solution space, and consequently the computational cost associated with the solution of the resulting system of equations, does not depend upon the dimensionality of the probability space. Four representative numerical examples are presented to demonstrate the performance of the FSC method for long-time integration of second-order stochastic dynamical systems in the context of stochastic dynamics of structures.
The proliferation of automated data collection schemes and the advances in sensorics are increasing the amount of data we are able to monitor in real-time. However, given the high annotation costs and the time required by quality inspections, data is often available in an unlabeled form. This is fostering the use of active learning for the development of soft sensors and predictive models. In production, instead of performing random inspections to obtain product information, labels are collected by evaluating the information content of the unlabeled data. Several query strategy frameworks for regression have been proposed in the literature but most of the focus has been dedicated to the static pool-based scenario. In this work, we propose a new strategy for the stream-based scenario, where instances are sequentially offered to the learner, which must instantaneously decide whether to perform the quality check to obtain the label or discard the instance. The approach is inspired by the optimal experimental design theory and the iterative aspect of the decision-making process is tackled by setting a threshold on the informativeness of the unlabeled data points. The proposed approach is evaluated using numerical simulations and the Tennessee Eastman Process simulator. The results confirm that selecting the examples suggested by the proposed algorithm allows for a faster reduction in the prediction error.
We consider parameter estimation of stochastic differential equations driven by a Wiener process and a compound Poisson process as small noises. The goal is to give a threshold-type quasi-likelihood estimator and show its consistency and asymptotic normality under new asymptotics. One of the novelties of the paper is that we give a new localization argument, which enables us to avoid truncation in the contrast function that has been used in earlier works and to deal with a wider class of jumps in threshold estimation than ever before.
Deep operator learning has emerged as a promising tool for reduced-order modelling and PDE model discovery. Leveraging the expressive power of deep neural networks, especially in high dimensions, such methods learn the mapping between functional state variables. While proposed methods have assumed noise only in the dependent variables, experimental and numerical data for operator learning typically exhibit noise in the independent variables as well, since both variables represent signals that are subject to measurement error. In regression on scalar data, failure to account for noisy independent variables can lead to biased parameter estimates. With noisy independent variables, linear models fitted via ordinary least squares (OLS) will show attenuation bias, wherein the slope will be underestimated. In this work, we derive an analogue of attenuation bias for linear operator regression with white noise in both the independent and dependent variables. In the nonlinear setting, we computationally demonstrate underprediction of the action of the Burgers operator in the presence of noise in the independent variable. We propose error-in-variables (EiV) models for two operator regression methods, MOR-Physics and DeepONet, and demonstrate that these new models reduce bias in the presence of noisy independent variables for a variety of operator learning problems. Considering the Burgers operator in 1D and 2D, we demonstrate that EiV operator learning robustly recovers operators in high-noise regimes that defeat OLS operator learning. We also introduce an EiV model for time-evolving PDE discovery and show that OLS and EiV perform similarly in learning the Kuramoto-Sivashinsky evolution operator from corrupted data, suggesting that the effect of bias in OLS operator learning depends on the regularity of the target operator.
We present a new approach for finding matchings in dense graphs by building on Szemer\'edi's celebrated Regularity Lemma. This allows us to obtain non-trivial albeit slight improvements over longstanding bounds for matchings in streaming and dynamic graphs. In particular, we establish the following results for $n$-vertex graphs: * A deterministic single-pass streaming algorithm that finds a $(1-o(1))$-approximate matching in $o(n^2)$ bits of space. This constitutes the first single-pass algorithm for this problem in sublinear space that improves over the $\frac{1}{2}$-approximation of the greedy algorithm. * A randomized fully dynamic algorithm that with high probability maintains a $(1-o(1))$-approximate matching in $o(n)$ worst-case update time per each edge insertion or deletion. The algorithm works even against an adaptive adversary. This is the first $o(n)$ update-time dynamic algorithm with approximation guarantee arbitrarily close to one. Given the use of regularity lemma, the improvement obtained by our algorithms over trivial bounds is only by some $(\log^*{n})^{\Theta(1)}$ factor. Nevertheless, in each case, they show that the ``right'' answer to the problem is not what is dictated by the previous bounds. Finally, in the streaming model, we also present a randomized $(1-o(1))$-approximation algorithm whose space can be upper bounded by the density of certain Ruzsa-Szemer\'edi (RS) graphs. While RS graphs by now have been used extensively to prove streaming lower bounds, ours is the first to use them as an upper bound tool for designing improved streaming algorithms.
The superior performance of some of today's state-of-the-art deep learning models is to some extent owed to extensive (self-)supervised contrastive pretraining on large-scale datasets. In contrastive learning, the network is presented with pairs of positive (similar) and negative (dissimilar) datapoints and is trained to find an embedding vector for each datapoint, i.e., a representation, which can be further fine-tuned for various downstream tasks. In order to safely deploy these models in critical decision-making systems, it is crucial to equip them with a measure of their uncertainty or reliability. However, due to the pairwise nature of training a contrastive model, and the lack of absolute labels on the output (an abstract embedding vector), adapting conventional uncertainty estimation techniques to such models is non-trivial. In this work, we study whether the uncertainty of such a representation can be quantified for a single datapoint in a meaningful way. In other words, we explore if the downstream performance on a given datapoint is predictable, directly from its pre-trained embedding. We show that this goal can be achieved by directly estimating the distribution of the training data in the embedding space and accounting for the local consistency of the representations. Our experiments show that this notion of uncertainty for an embedding vector often strongly correlates with its downstream accuracy.
Block stacking storage systems are highly adaptable warehouse systems with low investment costs. With multiple, deep lanes they can achieve high storage densities, but accessing some unit loads can be time-consuming. The unit-load pre-marshalling problem sorts the unit loads in a block stacking storage system in off-peak time periods to prepare for upcoming orders. The goal is to find a minimum number of unit-load moves needed to sequence a storage bay in ascending order based on the retrieval priority group of each unit load. In this paper, we present two solution approaches for determining the minimum number of unit-load moves. We show that for storage bays with one access direction, it is possible to adapt existing, optimal tree search procedures and lower bound heuristics from the container pre-marshalling problem. For multiple access directions, we develop a novel, two-step solution approach based on a network flow model and an A* algorithm with an adapted lower bound that is applicable in all scenarios. We further analyze the performance of the presented solutions in computational experiments for randomly generated problem instances and show that multiple access directions greatly reduce both the total access time of unit loads and the required sorting effort.
Structure learning via MCMC sampling is known to be very challenging because of the enormous search space and the existence of Markov equivalent DAGs. Theoretical results on the mixing behavior are lacking. In this work, we prove the rapid mixing of a random walk Metropolis-Hastings algorithm, which reveals that the complexity of Bayesian learning of sparse equivalence classes grows only polynomially in $n$ and $p$, under some high-dimensional assumptions. A series of high-dimensional consistency results is obtained, including the strong selection consistency of an empirical Bayes model for structure learning. Our proof is based on two new results. First, we derive a general mixing time bound on finite state spaces, which can be applied to various local MCMC schemes for other model selection problems. Second, we construct greedy search paths on the space of equivalence classes with node degree constraints by proving a combinatorial property of the comparison between two DAGs. Simulation studies on the proposed MCMC sampler are conducted to illustrate the main theoretical findings.
Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.