Monitoring of industrial processes is a critical capability in industry and in government to ensure reliability of production cycles, quick emergency response, and national security. Process monitoring allows users to gauge the progress of an organization in an industrial process or predict the degradation or aging of machine parts in processes taking place at a remote location. Similar to many data science applications, we usually only have access to limited raw data, such as satellite imagery, short video clips, event logs, and signatures captured by a small set of sensors. To combat data scarcity, we leverage the knowledge of Subject Matter Experts (SMEs) who are familiar with the actions of interest. SMEs provide expert knowledge of the essential activities required for task completion and the resources necessary to carry out each of these activities. Various process mining techniques have been developed for this type of analysis; typically such approaches combine theoretical process models built based on domain expert insights with ad-hoc integration of available pieces of raw data. Here, we introduce a novel mathematically sound method that integrates theoretical process models (as proposed by SMEs) with interrelated minimal Hidden Markov Models (HMM), built via nonnegative tensor factorization. Our method consolidates: (a) theoretical process models, (b) HMMs, (c) coupled nonnegative matrix-tensor factorizations, and (d) custom model selection. To demonstrate our methodology and its abilities, we apply it on simple synthetic and real world process models.
A variety of constitutive models have been developed for soft tissue mechanics. However, there is no established criterion to select a suitable model for a specific application. Although the model that best fits the experimental data can be deemed the most suitable model, this practice often can be insufficient given the inter-sample variability of experimental observations. Herein, we present a Bayesian approach to calculate the relative probabilities of constitutive models based on biaxial mechanical testing of tissue samples. 46 samples of porcine aortic valve tissue were tested using a biaxial stretching setup. For each sample, seven ratios of stresses along and perpendicular to the fiber direction were applied. The probabilities of eight invariant-based constitutive models were calculated based on the experimental data using the proposed model selection framework. The calculated probabilities showed that, out of the considered models and based on the information available through the utilized experimental dataset, the May--Newman model was the most probable model for the porcine aortic valve data. When the samples were grouped into different cusp types, the May--Newman model remained the most probable for the left- and right-coronary cusps, whereas for non-coronary cusps two models were found to be equally probable: the Lee--Sacks model and the May--Newman model. This difference between cusp types was found to be associated with the first principal component analysis (PCA) mode, where this mode's amplitudes of the non-coronary and right-coronary cusps were found to be significantly different. Our results show that a PCA-based statistical model can capture significant variations in the mechanical properties of soft tissues. The presented framework is applicable to any tissue type, and has the potential to provide a structured and rational way of making simulations population-based.
Smart monitoring using three-dimensional (3D) image sensors has been attracting attention in the context of smart cities. In smart monitoring, object detection from point cloud data acquired by 3D image sensors is implemented for detecting moving objects such as vehicles and pedestrians to ensure safety on the road. However, the features of point cloud data are diversified due to the characteristics of light detection and ranging (LIDAR) units used as 3D image sensors or the install position of the 3D image sensors. Although a variety of deep learning (DL) models for object detection from point cloud data have been studied to date, no research has considered how to use multiple DL models in accordance with the features of the point cloud data. In this work, we propose a feature-based model selection framework that creates various DL models by using multiple DL methods and by utilizing training data with pseudo incompleteness generated by two artificial techniques: sampling and noise adding. It selects the most suitable DL model for the object detection task in accordance with the features of the point cloud data acquired in the real environment. To demonstrate the effectiveness of the proposed framework, we compare the performance of multiple DL models using benchmark datasets created from the KITTI dataset and present example results of object detection obtained through a real outdoor experiment. Depending on the situation, the detection accuracy varies up to 32% between DL models, which confirms the importance of selecting an appropriate DL model according to the situation.
In this paper, we introduce a new algorithm based on archetypal analysis for blind hyperspectral unmixing, assuming linear mixing of endmembers. Archetypal analysis is a natural formulation for this task. This method does not require the presence of pure pixels (i.e., pixels containing a single material) but instead represents endmembers as convex combinations of a few pixels present in the original hyperspectral image. Our approach leverages an entropic gradient descent strategy, which (i) provides better solutions for hyperspectral unmixing than traditional archetypal analysis algorithms, and (ii) leads to efficient GPU implementations. Since running a single instance of our algorithm is fast, we also propose an ensembling mechanism along with an appropriate model selection procedure that make our method robust to hyper-parameter choices while keeping the computational complexity reasonable. By using six standard real datasets, we show that our approach outperforms state-of-the-art matrix factorization and recent deep learning methods. We also provide an open-source PyTorch implementation: https://github.com/inria-thoth/EDAA.
Existing partial sequence labeling models mainly focus on max-margin framework which fails to provide an uncertainty estimation of the prediction. Further, the unique ground truth disambiguation strategy employed by these models may include wrong label information for parameter learning. In this paper, we propose structured Gaussian Processes for partial sequence labeling (SGPPSL), which encodes uncertainty in the prediction and does not need extra effort for model selection and hyperparameter learning. The model employs factor-as-piece approximation that divides the linear-chain graph structure into the set of pieces, which preserves the basic Markov Random Field structure and effectively avoids handling large number of candidate output sequences generated by partially annotated data. Then confidence measure is introduced in the model to address different contributions of candidate labels, which enables the ground-truth label information to be utilized in parameter learning. Based on the derived lower bound of the variational lower bound of the proposed model, variational parameters and confidence measures are estimated in the framework of alternating optimization. Moreover, weighted Viterbi algorithm is proposed to incorporate confidence measure to sequence prediction, which considers label ambiguity arose from multiple annotations in the training data and thus helps improve the performance. SGPPSL is evaluated on several sequence labeling tasks and the experimental results show the effectiveness of the proposed model.
We introduce De Bruijn Graph Neural Networks (DBGNNs), a novel time-aware graph neural network architecture for time-resolved data on dynamic graphs. Our approach accounts for temporal-topological patterns that unfold in the causal topology of dynamic graphs, which is determined by causal walks, i.e. temporally ordered sequences of links by which nodes can influence each other over time. Our architecture builds on multiple layers of higher-order De Bruijn graphs, an iterative line graph construction where nodes in a De Bruijn graph of order k represent walks of length k-1, while edges represent walks of length k. We develop a graph neural network architecture that utilizes De Bruijn graphs to implement a message passing scheme that follows a non-Markovian dynamics, which enables us to learn patterns in the causal topology of a dynamic graph. Addressing the issue that De Bruijn graphs with different orders k can be used to model the same data set, we further apply statistical model selection to determine the optimal graph topology to be used for message passing. An evaluation in synthetic and empirical data sets suggests that DBGNNs can leverage temporal patterns in dynamic graphs, which substantially improves the performance in a supervised node classification task.
With the wide spread of sensors and smart devices in recent years, the data generation speed of the Internet of Things (IoT) systems has increased dramatically. In IoT systems, massive volumes of data must be processed, transformed, and analyzed on a frequent basis to enable various IoT services and functionalities. Machine Learning (ML) approaches have shown their capacity for IoT data analytics. However, applying ML models to IoT data analytics tasks still faces many difficulties and challenges, specifically, effective model selection, design/tuning, and updating, which have brought massive demand for experienced data scientists. Additionally, the dynamic nature of IoT data may introduce concept drift issues, causing model performance degradation. To reduce human efforts, Automated Machine Learning (AutoML) has become a popular field that aims to automatically select, construct, tune, and update machine learning models to achieve the best performance on specified tasks. In this paper, we conduct a review of existing methods in the model selection, tuning, and updating procedures in the area of AutoML in order to identify and summarize the optimal solutions for every step of applying ML algorithms to IoT data analytics. To justify our findings and help industrial users and researchers better implement AutoML approaches, a case study of applying AutoML to IoT anomaly detection problems is conducted in this work. Lastly, we discuss and classify the challenges and research directions for this domain.
Inferring the timing and amplitude of perturbations in epidemiological systems from their stochastically spread low-resolution outcomes is as relevant as challenging. It is a requirement for current approaches to overcome the need to know the details of the perturbations to proceed with the analyses. However, the general problem of connecting epidemiological curves with the underlying incidence lacks the highly effective methodology present in other inverse problems, such as super-resolution and dehazing from computer vision. Here, we develop an unsupervised physics-informed convolutional neural network approach in reverse to connect death records with incidence that allows the identification of regime changes at single-day resolution. Applied to COVID-19 data with proper regularization and model-selection criteria, the approach can identify the implementation and removal of lockdowns and other nonpharmaceutical interventions with 0.93-day accuracy over the time span of a year.
The paper proposes a time-varying parameter global vector autoregressive (TVP-GVAR) framework for predicting and analysing developed region economic variables. We want to provide an easily accessible approach for the economy application settings, where a variety of machine learning models can be incorporated for out-of-sample prediction. The LASSO-type technique for numerically efficient model selection of mean squared errors (MSEs) is selected. We show the convincing in-sample performance of our proposed model in all economic variables and relatively high precision out-of-sample predictions with different-frequency economic inputs. Furthermore, the time-varying orthogonal impulse responses provide novel insights into the connectedness of economic variables at critical time points across developed regions. We also derive the corresponding asymptotic bands (the confidence intervals) for orthogonal impulse responses function under standard assumptions.
Various methods have been developed to combine inference across multiple sets of results for unsupervised clustering, within the ensemble clustering literature. The approach of reporting results from one `best' model out of several candidate clustering models generally ignores the uncertainty that arises from model selection, and results in inferences that are sensitive to the particular model and parameters chosen. Bayesian model averaging (BMA) is a popular approach for combining results across multiple models that offers some attractive benefits in this setting, including probabilistic interpretation of the combined cluster structure and quantification of model-based uncertainty. In this work we introduce clusterBMA, a method that enables weighted model averaging across results from multiple unsupervised clustering algorithms. We use clustering internal validation criteria to develop an approximation of the posterior model probability, used for weighting the results from each model. From a consensus matrix representing a weighted average of the clustering solutions across models, we apply symmetric simplex matrix factorisation to calculate final probabilistic cluster allocations. In addition to outperforming other ensemble clustering methods on simulated data, clusterBMA offers unique features including probabilistic allocation to averaged clusters, combining allocation probabilities from 'hard' and 'soft' clustering algorithms, and measuring model-based uncertainty in averaged cluster allocation. This method is implemented in an accompanying R package of the same name.
Deep learning (DL), a branch of artificial intelligence (AI) techniques, has shown great promise in various disciplines such as image classification and segmentation, speech recognition, language translation, among others. This remarkable success of DL has stimulated increasing interest in applying this paradigm to wireless channel estimation in recent years. Since DL principles are inductive in nature and distinct from the conventional rule-based algorithms, when one tries to use DL technique to the channel estimation, one might easily get stuck and confused by so many knobs to control and small details to be aware of. The primary purpose of this paper is to discuss key issues and possible solutions in DL-based wireless channel estimation and channel state information (CSI) feedback including the DL model selection, training data acquisition, and neural network design for 6G. Specifically, we present several case studies together with the numerical experiments to demonstrate the effectiveness of the DL-based wireless channel estimation framework.
Model selection is an indispensable part of data analysis dealing very frequently with fitting and prediction purposes. In this paper, we tackle the problem of model selection in a general linear regression where the parameter matrix possesses a block-sparse structure, i.e., the non-zero entries occur in clusters or blocks and the number of such non-zero blocks is very small compared to the parameter dimension. Furthermore, a high-dimensional setting is considered where the parameter dimension is quite large compared to the number of available measurements. To perform model selection in this setting, we present an information criterion that is a generalization of the Extended Bayesian Information Criterion-Robust (EBIC-R) and it takes into account both the block structure and the high-dimensionality scenario. The analytical steps for deriving the EBIC-R for this setting are provided. Simulation results show that the proposed method performs considerably better than the existing state-of-the-art methods and achieves empirical consistency at large sample sizes and/or at high-SNR.
In recent times empirical likelihood has been widely applied under Bayesian framework. Markov chain Monte Carlo (MCMC) methods are frequently employed to sample from the posterior distribution of the parameters of interest. However, complex, especially non-convex nature of the likelihood support erects enormous hindrances in choosing an appropriate MCMC algorithm. Such difficulties have restricted the use of Bayesian empirical likelihood (BayesEL) based methods in many applications. In this article, we propose a two-step Metropolis Hastings algorithm to sample from the BayesEL posteriors. Our proposal is specified hierarchically, where the estimating equations determining the empirical likelihood are used to propose values of a set of parameters depending on the proposed values of the remaining parameters. Furthermore, we discuss Bayesian model selection using empirical likelihood and extend our two-step Metropolis Hastings algorithm to a reversible jump Markov chain Monte Carlo procedure to sample from the resulting posterior. Finally, several applications of our proposed methods are presented.
The distribution shifts between training and test data typically undermine the performance of models. In recent years, lots of work pays attention to domain generalization (DG) where distribution shifts exist, and target data are unseen. Despite the progress in algorithm design, two foundational factors have long been ignored: 1) the optimization for regularization-based objectives, and 2) the model selection for DG since no knowledge about the target domain can be utilized. In this paper, we propose Mixup guided optimization and selection techniques for DG. For optimization, we utilize an adapted Mixup to generate an out-of-distribution dataset that can guide the preference direction and optimize with Pareto optimization. For model selection, we generate a validation dataset with a closer distance to the target distribution, and thereby it can better represent the target data. We also present some theoretical insights behind our proposals. Comprehensive experiments demonstrate that our model optimization and selection techniques can largely improve the performance of existing domain generalization algorithms and even achieve new state-of-the-art results.
Machine learning (ML) is becoming increasingly crucial in many fields of engineering but has not yet played out its full potential in bioprocess engineering. While experimentation has been accelerated by increasing levels of lab automation, experimental planning and data modeling are still largerly depend on human intervention. ML can be seen as a set of tools that contribute to the automation of the whole experimental cycle, including model building and practical planning, thus allowing human experts to focus on the more demanding and overarching cognitive tasks. First, probabilistic programming is used for the autonomous building of predictive models. Second, machine learning automatically assesses alternative decisions by planning experiments to test hypotheses and conducting investigations to gather informative data that focus on model selection based on the uncertainty of model predictions. This review provides a comprehensive overview of ML-based automation in bioprocess development. On the one hand, the biotech and bioengineering community should be aware of the potential and, most importantly, the limitation of existing ML solutions for their application in biotechnology and biopharma. On the other hand, it is essential to identify the missing links to enable the easy implementation of ML and Artificial Intelligence (AI) tools in valuable solutions for the bio-community.
Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.
Power loss estimation is an indispensable procedure to conduct lifetime prediction for power semiconductor device. The previous studies successfully perform steady-state power loss estimation for different applications, but which may be limited for the electric vehicles (EVs) with high dynamics. Based on two EV standard driving cycle profiles, this paper gives a comparative study of power loss estimation models with two different time resolutions, i.e., the output period average and the switching period average. The correspondingly estimated power losses, thermal profiles, and lifetime clearly pointed out that the widely applied power loss model with the output period average is limited for EV applications, in particular for the highly dynamic driving cycle. The difference in the predicted lifetime can be up to 300 times due to the unreasonable choice the loss model, which calls for the industry attention on the differences of the EVs and the importance of loss model selection in lifetime prediction.
The impossibility theorem of fairness is a foundational result in the algorithmic fairness literature. It states that outside of special cases, one cannot exactly and simultaneously satisfy all three common and intuitive definitions of fairness - demographic parity, equalized odds, and predictive rate parity. This result has driven most works to focus on solutions for one or two of the metrics. Rather than follow suit, in this paper we present a framework that pushes the limits of the impossibility theorem in order to satisfy all three metrics to the best extent possible. We develop an integer-programming based approach that can yield a certifiably optimal post-processing method for simultaneously satisfying multiple fairness criteria under small violations. We show experiments demonstrating that our post-processor can improve fairness across the different definitions simultaneously with minimal model performance reduction. We also discuss applications of our framework for model selection and fairness explainability, thereby attempting to answer the question: who's the fairest of them all?
In this paper, we consider the task of clustering a set of individual time series while modeling each cluster, that is, model-based time series clustering. The task requires a parametric model with sufficient flexibility to describe the dynamics in various time series. To address this problem, we propose a novel model-based time series clustering method with mixtures of linear Gaussian state space models, which have high flexibility. The proposed method uses a new expectation-maximization algorithm for the mixture model to estimate the model parameters, and determines the number of clusters using the Bayesian information criterion. Experiments on a simulated dataset demonstrate the effectiveness of the method in clustering, parameter estimation, and model selection. The method is applied to real datasets commonly used to evaluate time series clustering methods. Results showed that the proposed method produces clustering results that are as accurate or more accurate than those obtained using previous methods.
Shear viscosity, though being a fundamental property of all liquids, is computationally expensive to estimate from equilibrium molecular dynamics simulations. Recently, Machine Learning (ML) methods have been used to augment molecular simulations in many contexts, thus showing promise to estimate viscosity too in a relatively inexpensive manner. However, ML methods face significant challenges like overfitting when the size of the data set is small, as is the case with viscosity. In this work, we train several ML models to predict the shear viscosity of a Lennard-Jones (LJ) fluid, with particular emphasis on addressing issues arising from a small data set. Specifically, the issues related to model selection, performance estimation and uncertainty quantification were investigated. First, we show that the widely used performance estimation procedure of using a single unseen data set shows a wide variability on small data sets. In this context, the common practice of using Cross validation (CV) to select the hyperparameters (model selection) can be adapted to estimate the generalization error (performance estimation) as well. We compare two simple CV procedures for their ability to do both model selection and performance estimation, and find that k-fold CV based procedure shows a lower variance of error estimates. We discuss the role of performance metrics in training and evaluation. Finally, Gaussian Process Regression (GPR) and ensemble methods were used to estimate the uncertainty on individual predictions. The uncertainty estimates from GPR were also used to construct an applicability domain using which the ML models provided more reliable predictions on another small data set generated in this work. Overall, the procedures prescribed in this work, together, lead to robust ML models for small data sets.