매개분포근사를 통한 공정시스템 공학에서의 확률기계학습 접근법

학위논문(박사) -- 서울대학교대학원 : 공과대학 화학생물공학부, 2021.8. 이종민.With the rapid development of measurement technology, higher quality and vast amounts of process data become available. Nevertheless, process data are ‘scarce’ in many cases as they are sampled only at certain operating conditions while the dimensionality of the system is large. Furthermore, the process data are inherently stochastic due to the internal characteristics of the system or the measurement noises. For this reason, uncertainty is inevitable in process systems, and estimating it becomes a crucial part of engineering tasks as the prediction errors can lead to misguided decisions and cause severe casualties or economic losses. A popular approach to this is applying probabilistic inference techniques that can model the uncertainty in terms of probability. However, most of the existing probabilistic inference techniques are based on recursive sampling, which makes it difficult to use them for industrial applications that require processing a high-dimensional and massive amount of data. To address such an issue, this thesis proposes probabilistic machine learning approaches based on parametric distribution approximation, which can model the uncertainty of the system and circumvent the computational complexity as well. The proposed approach is applied for three major process engineering tasks: process monitoring, system modeling, and process design. First, a process monitoring framework is proposed that utilizes a probabilistic classifier for fault classification. To enhance the accuracy of the classifier and reduce the computational cost for its training, a feature extraction method called probabilistic manifold learning is developed and applied to the process data ahead of the fault classification. We demonstrate that this manifold approximation process not only reduces the dimensionality of the data but also casts the data into a clustered structure, making the classifier have a low dependency on the type and dimension of the data. By exploiting this property, non-metric information (e.g., fault labels) of the data is effectively incorporated and the diagnosis performance is drastically improved. Second, a probabilistic modeling approach based on Bayesian neural networks is proposed. The parameters of deep neural networks are transformed into Gaussian distributions and trained using variational inference. The redundancy of the parameter is autonomously inferred during the model training, and insignificant parameters are eliminated a posteriori. Through a verification study, we demonstrate that the proposed approach can not only produce high-fidelity models that describe the stochastic behaviors of the system but also produce the optimal model structure. Finally, a novel process design framework is proposed based on reinforcement learning. Unlike the conventional optimization methods that recursively evaluate the objective function to find an optimal value, the proposed method approximates the objective function surface by parametric probabilistic distributions. This allows learning the continuous action policy without introducing any cumbersome discretization process. Moreover, the probabilistic policy gives means for effective control of the exploration and exploitation rates according to the certainty information. We demonstrate that the proposed framework can learn process design heuristics during the solution process and use them to solve similar design problems.계측기술의 발달로 양질의, 그리고 방대한 양의 공정 데이터의 취득이 가능해졌다. 그러나 많은 경우 시스템 차원의 크기에 비해서 일부 운전조건의 공정 데이터만이 취득되기 때문에, 공정 데이터는 ‘희소’하게 된다. 뿐만 아니라, 공정 데이터는 시스템 거동 자체와 더불어 계측에서 발생하는 노이즈로 인한 본질적인 확률적 거동을 보인다. 따라서 시스템의 예측모델은 예측 값에 대한 불확실성을 정량적으로 기술하는 것이 요구되며, 이를 통해 오진을 예방하고 잠재적 인명 피해와 경제적 손실을 방지할 수 있다. 이에 대한 보편적인 접근법은 확률추정기법을 사용하여 이러한 불확실성을 정량화 하는 것이나, 현존하는 추정기법들은 재귀적 샘플링에 의존하는 특성상 고차원이면서도 다량인 공정데이터에 적용하기 어렵다는 근본적인 한계를 가진다. 본 학위논문에서는 매개분포근사에 기반한 확률기계학습을 적용하여 시스템에 내재된 불확실성을 모델링하면서도 동시에 계산 효율적인 접근 방법을 제안하였다. 먼저, 공정의 모니터링에 있어 가우시안 혼합 모델 (Gaussian mixture model)을 분류자로 사용하는 확률적 결함 분류 프레임워크가 제안되었다. 이때 분류자의 학습에서의 계산 복잡도를 줄이기 위하여 데이터를 저차원으로 투영시키는데, 이를 위한 확률적 다양체 학습 (probabilistic manifold learn-ing) 방법이 제안되었다. 제안하는 방법은 데이터의 다양체 (manifold)를 근사하여 데이터 포인트 사이의 쌍별 우도 (pairwise likelihood)를 보존하는 투영법이 사용된다. 이를 통하여 데이터의 종류와 차원에 의존도가 낮은 진단 결과를 얻음과 동시에 데이터 레이블과 같은 비거리적 (non-metric) 정보를 효율적으로 사용하여 결함 진단 능력을 향상시킬 수 있음을 보였다. 둘째로, 베이지안 심층 신경망(Bayesian deep neural networks)을 사용한 공정의 확률적 모델링 방법론이 제시되었다. 신경망의 각 매개변수는 가우스 분포로 치환되며, 변분추론 (variational inference)을 통하여 계산 효율적인 훈련이 진행된다. 훈련이 끝난 후 파라미터의 유효성을 측정하여 불필요한 매개변수를 소거하는 사후 모델 압축 방법이 사용되었다. 반도체 공정에 대한 사례 연구는 제안하는 방법이 공정의 복잡한 거동을 효과적으로 모델링 할 뿐만 아니라 모델의 최적 구조를 도출할 수 있음을 보여준다. 마지막으로, 분포형 심층 신경망을 사용한 강화학습을 기반으로 한 확률적 공정 설계 프레임워크가 제안되었다. 최적치를 찾기 위해 재귀적으로 목적 함수 값을 평가하는 기존의 최적화 방법론과 달리, 목적 함수 곡면 (objective function surface)을 매개화 된 확률분포로 근사하는 접근법이 제시되었다. 이를 기반으로 이산화 (discretization)를 사용하지 않고 연속적 행동 정책을 학습하며, 확실성 (certainty)에 기반한 탐색 (exploration) 및 활용 (exploi-tation) 비율의 제어가 효율적으로 이루어진다. 사례 연구 결과는 공정의 설계에 대한 경험지식 (heuristic)을 학습하고 유사한 설계 문제의 해를 구하는 데 이용할 수 있음을 보여준다.Chapter 1 Introduction 1 1.1. Motivation 1 1.2. Outline of the thesis 5 Chapter 2 Backgrounds and preliminaries 9 2.1. Bayesian inference 9 2.2. Monte Carlo 10 2.3. Kullback-Leibler divergence 11 2.4. Variational inference 12 2.5. Riemannian manifold 13 2.6. Finite extended-pseudo-metric space 16 2.7. Reinforcement learning 16 2.8. Directed graph 19 Chapter 3 Process monitoring and fault classification with probabilistic manifold learning 20 3.1. Introduction 20 3.2. Methods 25 3.2.1. Uniform manifold approximation 27 3.2.2. Clusterization 28 3.2.3. Projection 31 3.2.4. Mapping of unknown data query 32 3.2.5. Inference 33 3.3. Verification study 38 3.3.1. Dataset description 38 3.3.2. Experimental setup 40 3.3.3. Process monitoring 43 3.3.4. Projection characteristics 47 3.3.5. Fault diagnosis 50 3.3.6. Computational Aspects 56 Chapter 4 Process system modeling with Bayesian neural networks 59 4.1. Introduction 59 4.2. Methods 63 4.2.1. Long Short-Term Memory (LSTM) 63 4.2.2. Bayesian LSTM (BLSTM) 66 4.3. Verification study 68 4.3.1. System description 68 4.3.2. Estimation of the plasma variables 71 4.3.3. Dataset description 72 4.3.4. Experimental setup 72 4.3.5. Weight regularization during training 78 4.3.6. Modeling complex behaviors of the system 80 4.3.7. Uncertainty quantification and model compression 85 Chapter 5 Process design based on reinforcement learning with distributional actor-critic networks 89 5.1. Introduction 89 5.2. Methods 93 5.2.1. Flowsheet hashing 93 5.2.2. Behavioral cloning 99 5.2.3. Neural Monte Carlo tree search (N-MCTS) 100 5.2.4. Distributional actor-critic networks (DACN) 105 5.2.5. Action masking 110 5.3. Verification study 110 5.3.1. System description 110 5.3.2. Experimental setup 111 5.3.3. Result and discussions 115 Chapter 6 Concluding remarks 120 6.1. Summary of the contributions 120 6.2. Future works 122 Appendix 125 A.1. Proof of Lemma 1 125 A.2. Performance indices for dimension reduction 127 A.3. Model equations for process units 130 Bibliography 132 초 록 149박

On the relevance of preprocessing in predictive maintenance for dynamic systems

The complexity involved in the process of real-time data-driven monitoring dynamic systems for predicted maintenance is usually huge. With more or less in-depth any data-driven approach is sensitive to data preprocessing, understood as any data treatment prior to the application of the monitoring model, being sometimes crucial for the final development of the employed monitoring technique. The aim of this work is to quantify the sensitiveness of data-driven predictive maintenance models in dynamic systems in an exhaustive way. We consider a couple of predictive maintenance scenarios, each of them defined by some public available data. For each scenario, we consider its properties and apply several techniques for each of the successive preprocessing steps, e.g. data cleaning, missing values treatment, outlier detection, feature selection, or imbalance compensation. The pretreatment configurations, i.e. sequential combinations of techniques from different preprocessing steps, are considered together with different monitoring approaches, in order to determine the relevance of data preprocessing for predictive maintenance in dynamical systems

A novel bearing multi-fault diagnosis approach based on weighted permutation entropy and an improved SVM ensemble classifier

Timely and accurate state detection and fault diagnosis of rolling element bearings are very critical to ensuring the reliability of rotating machinery. This paper proposes a novel method of rolling bearing fault diagnosis based on a combination of ensemble empirical mode decomposition (EEMD), weighted permutation entropy (WPE) and an improved support vector machine (SVM) ensemble classifier. A hybrid voting (HV) strategy that combines SVM-based classifiers and cloud similarity measurement (CSM) was employed to improve the classification accuracy. First, the WPE value of the bearing vibration signal was calculated to detect the fault. Secondly, if a bearing fault occurred, the vibration signal was decomposed into a set of intrinsic mode functions (IMFs) by EEMD. The WPE values of the first several IMFs were calculated to form the fault feature vectors. Then, the SVM ensemble classifier was composed of binary SVM and the HV strategy to identify the bearing multi-fault types. Finally, the proposed model was fully evaluated by experiments and comparative studies. The results demonstrate that the proposed method can effectively detect bearing faults and maintain a high accuracy rate of fault recognition when a small number of training samples are available

Ensemble deep learning: A review

Ensemble learning combines several individual models to obtain better generalization performance. Currently, deep learning models with multilayer processing architecture is showing better performance as compared to the shallow or traditional classification models. Deep ensemble learning models combine the advantages of both the deep learning models as well as the ensemble learning such that the final model has better generalization performance. This paper reviews the state-of-art deep ensemble models and hence serves as an extensive summary for the researchers. The ensemble models are broadly categorised into ensemble models like bagging, boosting and stacking, negative correlation based deep ensemble models, explicit/implicit ensembles, homogeneous /heterogeneous ensemble, decision fusion strategies, unsupervised, semi-supervised, reinforcement learning and online/incremental, multilabel based deep ensemble models. Application of deep ensemble models in different domains is also briefly discussed. Finally, we conclude this paper with some future recommendations and research directions

A Review of Kernel Methods for Feature Extraction in Nonlinear Process Monitoring

Kernel methods are a class of learning machines for the fast recognition of nonlinear patterns in any data set. In this paper, the applications of kernel methods for feature extraction in industrial process monitoring are systematically reviewed. First, we describe the reasons for using kernel methods and contextualize them among other machine learning tools. Second, by reviewing a total of 230 papers, this work has identified 12 major issues surrounding the use of kernel methods for nonlinear feature extraction. Each issue was discussed as to why they are important and how they were addressed through the years by many researchers. We also present a breakdown of the commonly used kernel functions, parameter selection routes, and case studies. Lastly, this review provides an outlook into the future of kernel-based process monitoring, which can hopefully instigate more advanced yet practical solutions in the process industries

Maximizing Model Generalization for Machine Condition Monitoring with Self-Supervised Learning and Federated Learning

Deep Learning (DL) can diagnose faults and assess machine health from raw condition monitoring data without manually designed statistical features. However, practical manufacturing applications remain extremely difficult for existing DL methods. Machine data is often unlabeled and from very few health conditions (e.g., only normal operating data). Furthermore, models often encounter shifts in domain as process parameters change and new categories of faults emerge. Traditional supervised learning may struggle to learn compact, discriminative representations that generalize to these unseen target domains since it depends on having plentiful classes to partition the feature space with decision boundaries. Transfer Learning (TL) with domain adaptation attempts to adapt these models to unlabeled target domains but assumes similar underlying structure that may not be present if new faults emerge. This study proposes focusing on maximizing the feature generality on the source domain and applying TL via weight transfer to copy the model to the target domain. Specifically, Self-Supervised Learning (SSL) with Barlow Twins may produce more discriminative features for monitoring health condition than supervised learning by focusing on semantic properties of the data. Furthermore, Federated Learning (FL) for distributed training may also improve generalization by efficiently expanding the effective size and diversity of training data by sharing information across multiple client machines. Results show that Barlow Twins outperforms supervised learning in an unlabeled target domain with emerging motor faults when the source training data contains very few distinct categories. Incorporating FL may also provide a slight advantage by diffusing knowledge of health conditions between machines

Geometry- and Accuracy-Preserving Random Forest Proximities with Applications

Many machine learning algorithms use calculated distances or similarities between data observations to make predictions, cluster similar data, visualize patterns, or generally explore the data. Most distances or similarity measures do not incorporate known data labels and are thus considered unsupervised. Supervised methods for measuring distance exist which incorporate data labels and thereby exaggerate separation between data points of different classes. This approach tends to distort the natural structure of the data. Instead of following similar approaches, we leverage a popular algorithm used for making data-driven predictions, known as random forests, to naturally incorporate data labels into similarity measures known as random forest proximities. In this dissertation, we explore previously defined random forest proximities and demonstrate their weaknesses in popular proximity-based applications. Additionally, we develop a new proximity definition that can be used to recreate the random forest’s predictions. We call these random forest-geometry-and accuracy-Preserving proximities or RF-GAP. We show by proof and empirical demonstration can be used to perfectly reconstruct the random forest’s predictions and, as a result, we argue that RF-GAP proximities provide a truer representation of the random forest’s learning when used in proximity-based applications. We provide evidence to suggest that RF-GAP proximities improve applications including imputing missing data, detecting outliers, and visualizing the data. We also introduce a new random forest proximity-based technique that can be used to generate 2- or 3-dimensional data representations which can be used as a tool to visually explore the data. We show that this method does well at portraying the relationship between data variables and the data labels. We show quantitatively and qualitatively that this method surpasses other existing methods for this task