Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points

Idealized first-principles models of chemical plants can be inaccurate. An alternative is to fit a Machine Learning (ML) model directly to plant sensor data. We use a structured approach: Each unit within the plant gets represented by one ML model. After fitting the models to the data, the models are connected into a flowsheet-like directed graph. We find that for smaller plants, this approach works well, but for larger plants, the complex dynamics arising from large and nested cycles in the flowsheet lead to instabilities in the solver during model initialization. We show that a high accuracy of the single-unit models is not enough: The gradient can point in unexpected directions, which prevents the solver from converging to the correct stationary state. To address this problem, we present a way to fine-tune ML models such that initialization, even with very simple solvers, becomes robust

Learning Algorithms for Connectionist Networks: Applied Gradient Methods of Nonlinear Optimization

The problem of learning using connectionist networks, in which network connection strengths are modified systematically so that the response of the network increasingly approximates the desired response can be structured as an optimization problem. The widely used back propagation method of connectionist learning [19, 21, 18] is set in the context of nonlinear optimization. In this framework, the issues of stability, convergence and parallelism are considered. As a form of gradient descent with fixed step size, back propagation is known to be unstable, which is illustrated using Rosenbrock\u27s function. This is contrasted with stable methods which involve a line search in the gradient direction. The convergence criterion for connectionist problems involving binary functions is discussed relative to the behavior of gradient descent in the vicinity of local minima. A minimax criterion is compared with the least squares criterion. The contribution of the momentum term [19, 18] to more rapid convergence is interpreted relative to the geometry of the weight space. It is shown that in plateau regions of relatively constant gradient, the momentum term acts to increase the step size by a factor of 1/1-μ, where μ is the momentum term. In valley regions with steep sides, the momentum constant acts to focus the search direction toward the local minimum by averaging oscillations in the gradient

Aproximações de π\pi pelos métodos de Newton e de Wegstein

A partir da função modelo f(x) = tan(x/4) − 1, são construídos métodos iterativos de Newton e de Wegstein a fim de produzir novas fórmulas aproximantes do número . Provamos que, para a função modelo, a iteradora de Wegstein possui ordem cúbica de convergência, no intervalo [3, 4]. Apresentam-se resultados numéricos mostrando que a auto composição de iteradoras de Newton/Wegstein pode ser usada recursivamente para obter aproximações de com milhares de dígitos decimais correctos

Servo Loop Gain Optimization for Second and Third Order Systems

Optimum loop-gain-frequency function for second or third order linear servosyste

BioSTEAM: The open-source bioprocess simulation and techno-economic analysis modules in Python

Preliminary techno-economic analysis (TEA) of a chemical process provides critical information on the economic feasibility, technological bottlenecks, and venture risks due to process uncertainties. Current TEA methods generally rely on proprietary software to evaluate two to three design configurations with single point sensitivity analysis. Such classical methods neglect the effect of process uncertainties and fail to evaluate the complete landscape of design decisions. The limited scope of current literature obscures comparisons between process evaluations and makes it difficult to predict how possible technological developments can impact the sustainability of a process. The main difficulties in adding rigorous uncertainty analysis is high computational time and low rate of successful convergence. Additionally, relying on proprietary software presents both an economic and intellectual barrier for evaluating emerging and conceptual processes. The Bioprocess Simulation and Techno-Economic Analysis Modules, BioSTEAM, is an open-source steady state process simulation package in python for preliminary TEA that will enable rigorous uncertainty analysis through its fast and flexible platform. BioSTEAM presents an intuitive toolset of objects that handle thermodynamic properties, material flows, unit operations, recycle systems, and process specifications. The applicability of BioSTEAM is demonstrated here in the context of a design for the co-production of biodiesel and ethanol from lipid cane. The evaluation of the lipid cane biorefinery in BioSTEAM closely matches a previous evaluation of the design using SuperPro Designer (a proprietary process simulation software). BioSTEAM is well documented and readily available at the Python Package Index, a repository for published Python packages. Although BioSTEAM has not yet incorporated many of the unit operation models presented in proprietary process simulators, its extendable and transparent architecture offers users the power to build new unit operation models and share their designs without any barriers. BioSTEAM may help foster a new open-source community that can accelerate advancements in the field of process design and simulation

Acceleration Algorithms for Process Design Simulations

Direct Substitution Methods for convergence in simulation software are often slow and time consuming. Convergence can be speeded up using an acceleration algorithm. Three acceleration algorithms were tested on MAXISIM, a chemical process design simulation package developed at Oklahoma State University. The algorithms tested were Wegstein's Method, Dominant Eigenvalue Method (DEM), and the General Dominant Eigenvalue Method (GDEM). Eight process models were tested ranging from non-oscillatory to very oscillatory systems using a variety of combinations of chemical process units at different conditions. The best result was found using GDEM, ranging from no improvement for the very oscillatory systems to over 90 % reduction in the number of iterations in the case of a nonoscillatory system. An average saving of 45 % in cpu time can be achieved for a typical process model.Chemical Engineerin

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

Modelling techniques for biological systems

The objective of this investigation has been to develop and evaluate techniques which are appropriate to the modelling and simulation of biological reaction system behaviour. The model used as the basis for analysis of modelling and simulation techniques is a reduced version of the biological model proposed by the IAWPRC Task Group for mathematical modell ing in wastewater treatment design. This limited model has the advantage of being easily manageable in terms of analysis and presentation of the simulation techniQues whilst at the same time incorporating a range of features encountered with biological growth applications in general. Because a model may incorporate a number of different components and large number of biological conversion processes, a convenient method of presentation was found to be a matrix format. The matrix representation ensures clarity as to what compounds, processes and react ion terms are to be incorporated and allows easy comparison of different models. In addition, it facilitates transforming the model into a computer program. Simulation of the system response first involves specifying the reactor configuration and flow patterns. With this information fixed, mass balances for each compound in each reactor can be completed. These mass balances constitute a set of simultaneous non-linear differential and algebraic eQuations which, when solved, characterise the system behaviour