Integrated machine learning and optimization approaches

This dissertation focuses on the integration of machine learning and optimization. Specifically, novel machine learning-based frameworks are proposed to help solve a broad range of well-known operations research problems to reduce the solution times. The first study presents a bidirectional Long Short-Term Memory framework to learn optimal solutions to sequential decision-making problems. Computational results show that the framework significantly reduces the solution time of benchmark capacitated lot-sizing problems without much loss in feasibility and optimality. Also, models trained using shorter planning horizons can successfully predict the optimal solution of the instances with longer planning horizons. For the hardest data set, the predictions at the 25% level reduce the solution time of 70 CPU hours to less than 2 CPU minutes with an optimality gap of 0.8% and without infeasibility. In the second study, an extendable prediction-optimization framework is presented for multi-stage decision-making problems to address the key issues of sequential dependence, infeasibility, and generalization. Specifically, an attention-based encoder-decoder neural network architecture is integrated with an infeasibility-elimination and generalization framework to learn high-quality feasible solutions. The proposed framework is demonstrated to tackle the two well-known dynamic NP-Hard optimization problems: multi-item capacitated lot-sizing and multi-dimensional knapsack. The results show that models trained on shorter and smaller-dimension instances can be successfully used to predict longer and larger-dimension problems with the presented item-wise expansion algorithm. The solution time can be reduced by three orders of magnitude with an average optimality gap below 0.1%. The proposed framework can be advantageous for solving dynamic mixed-integer programming problems that need to be solved instantly and repetitively. In the third study, a deep reinforcement learning-based framework is presented for solving scenario-based two-stage stochastic programming problems, which are computationally challenging to solve. A general two-stage deep reinforcement learning framework is proposed where two learning agents sequentially learn to solve each stage of a general two-stage stochastic multi-dimensional knapsack problem. The results show that solution time can be reduced significantly with a relatively small gap. Additionally, decision-making agents can be trained with a few scenarios and solve problems with a large number of scenarios. In the fourth study, a learning-based prediction-optimization framework is proposed for solving scenario-based multi-stage stochastic programs. The issue of non-anticipativity is addressed with a novel neural network architecture that is based on a neural machine translation system. Furthermore, training the models on deterministic problems is suggested instead of solving hard and time-consuming stochastic programs. In this framework, the level of variables used for the solution is iteratively reduced to eliminate infeasibility, and a heuristic based on a linear relaxation is performed to reduce the solution time. An improved item-wise expansion strategy is introduced to generalize the algorithm to tackle instances with different sizes. The results are presented in solving stochastic multi-item capacitated lot-sizing and stochastic multi-stage multi-dimensional knapsack problems. The results show that the solution time can be reduced by a factor of 599 with an optimality gap of only 0.08%. Moreover, results demonstrate that the models can be used to predict similarly structured stochastic programming problems with a varying number of periods, items, and scenarios. The frameworks presented in this dissertation can be utilized to achieve high-quality and fast solutions to repeatedly-solved problems in various industrial and business settings, such as production and inventory management, capacity planning, scheduling, airline logistics, dynamic pricing, and emergency management

An Expandable Machine Learning-Optimization Framework to Sequential Decision-Making

We present an integrated prediction-optimization (PredOpt) framework to efficiently solve sequential decision-making problems by predicting the values of binary decision variables in an optimal solution. We address the key issues of sequential dependence, infeasibility, and generalization in machine learning (ML) to make predictions for optimal solutions to combinatorial problems. The sequential nature of the combinatorial optimization problems considered is captured with recurrent neural networks and a sliding-attention window. We integrate an attention-based encoder-decoder neural network architecture with an infeasibility-elimination and generalization framework to learn high-quality feasible solutions to time-dependent optimization problems. In this framework, the required level of predictions is optimized to eliminate the infeasibility of the ML predictions. These predictions are then fixed in mixed-integer programming (MIP) problems to solve them quickly with the aid of a commercial solver. We demonstrate our approach to tackling the two well-known dynamic NP-Hard optimization problems: multi-item capacitated lot-sizing (MCLSP) and multi-dimensional knapsack (MSMK). Our results show that models trained on shorter and smaller-dimensional instances can be successfully used to predict longer and larger-dimensional problems. The solution time can be reduced by three orders of magnitude with an average optimality gap below 0.1%. We compare PredOpt with various specially designed heuristics and show that our framework outperforms them. PredOpt can be advantageous for solving dynamic MIP problems that need to be solved instantly and repetitively

Learning Optimal Solutions via an LSTM-Optimization Framework

In this study, we present a deep learning-optimization framework to tackle dynamic mixed-integer programs. Specifically, we develop a bidirectional Long Short Term Memory (LSTM) framework that can process information forward and backward in time to learn optimal solutions to sequential decision-making problems. We demonstrate our approach in predicting the optimal decisions for the single-item capacitated lot-sizing problem (CLSP), where a binary variable denotes whether to produce in a period or not. Due to the dynamic nature of the problem, the CLSP can be treated as a sequence labeling task where a recurrent neural network can capture the problem's temporal dynamics. Computational results show that our LSTM-Optimization (LSTM-Opt) framework significantly reduces the solution time of benchmark CLSP problems without much loss in feasibility and optimality. For example, the predictions at the 85\% level reduce the CPLEX solution time by a factor of 9 on average for over 240,000 test instances with an optimality gap of less than 0.05\% and 0.4\% infeasibility in the test set. Also, models trained using shorter planning horizons can successfully predict the optimal solution of the instances with longer planning horizons. For the hardest data set, the LSTM predictions at the 25\% level reduce the solution time of 70 CPU hours to less than 2 CPU minutes with an optimality gap of 0.8\% and without any infeasibility. The LSTM-Opt framework outperforms classical ML algorithms, such as the logistic regression and random forest, in terms of the solution quality, and exact approaches, such as the ($\ell$, S) and dynamic programming-based inequalities, with respect to the solution time improvement. Our machine learning approach could be beneficial in tackling sequential decision-making problems similar to CLSP, which need to be solved repetitively, frequently, and in a fast manner

Predicting the Temperature Evolution during Nanomilling of Drug Suspensions via a Semi-Theoretical Lumped-Parameter Model

Although temperature can significantly affect the stability and degradation of drug nanosuspensions, temperature evolution during the production of drug nanoparticles via wet stirred media milling, also known as nanomilling, has not been studied extensively. This study aims to establish both descriptive and predictive capabilities of a semi-theoretical lumped parameter model (LPM) for temperature evolution. In the experiments, the mill was operated at various stirrer speeds, bead loadings, and bead sizes, while the temperature evolution at the mill outlet was recorded. The LPM was formulated and fitted to the experimental temperature profiles in the training runs, and its parameters, i.e., the apparent heat generation rate Qgen and the apparent overall heat transfer coefficient times surface area UA, were estimated. For the test runs, these parameters were predicted as a function of the process parameters via a power law (PL) model and machine learning (ML) model. The LPM augmented with the PL and ML models was used to predict the temperature evolution in the test runs. The LPM predictions were also compared with those of an enthalpy balance model (EBM) developed recently. The LPM had a fitting capability with a root-mean-squared error (RMSE) lower than 0.9 °C, and a prediction capability, when augmented with the PL and ML models, with an RMSE lower than 4.1 and 2.1 °C, respectively. Overall, the LPM augmented with the PL model had both good descriptive and predictive capability, whereas the one with the ML model had a comparable predictive capability. Despite being simple, with two parameters and obviating the need for sophisticated numerical techniques for its solution, the semi-theoretical LPM generally predicts the temperature evolution similarly or slightly better than the EBM. Hence, this study has provided a validated, simple model for pharmaceutical engineers to simulate the temperature evolution during the nanomilling process, which will help to set proper process controls for thermally labile drugs