This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in chemical processes. We trace the evolution of AI and ML in chemical industries, delineate core ML components, and provide resources for ML beginners. A detailed discussion on various ML methods is presented, covering regression, classification, and unsupervised learning techniques, with performance metrics and examples. Ensemble methods, deep learning networks, including MLP, DNNs, RNNs, CNNs, and transformers, are explored for their growing role in chemical applications. Practical workshops guide readers through predictive modeling using advanced ML algorithms. The chapter culminates with insights into science-guided ML, advocating for a hybrid approach that enhances model accuracy. The extensive bibliography offers resources for further research and practical implementation. This chapter aims to be a thorough primer on ML's practical application in chemical engineering, particularly for polyolefin production, and sets the stage for continued learning in subsequent chapters. Please cite the original work [169,170] when referencing.

The pharmaceutical Research and development (R&D) process is lengthy and costly, taking nearly a decade to bring a new drug to the market. However, advancements in biotechnology, computational methods, and machine learning algorithms have the potential to revolutionize drug discovery, speeding up the process and improving patient outcomes. The COVID-19 pandemic has further accelerated and deepened the recognition of the potential of these techniques, especially in the areas of drug repurposing and efficacy predictions. Meanwhile, non-small molecule therapeutic modalities such as cell therapies, monoclonal antibodies, and RNA interference (RNAi) technology have gained importance due to their ability to target specific disease pathways and/or patient populations. In the field of RNAi, many experiments have been carried out to design and select highly efficient siRNAs. However, the established patterns for efficient siRNAs are sometimes contradictory and unable to consistently determine the most potent siRNA molecules against a target mRNA. Thus, this paper focuses on developing machine learning models based on the cheminformatics representation of the nucleotide composition (i.e. AUTGC) of siRNA to predict their potency and aid the selection of the most efficient siRNAs for further development. The PLS (Partial Least Square) and SVR (Support Vector Regression) machine learning models built in this work outperformed previously published models. These models can help in predicting siRNA potency and aid in selecting the best siRNA molecules for experimental validation and further clinical development. The study has demonstrated the potential of AI/machine learning models to help expedite siRNA-based drug discovery including the discovery of potent siRNAs against SARS-CoV-2.

The proliferation of online misinformation has emerged as one of the biggest threats to society. Considerable efforts have focused on building misinformation detection models, still the perils of misinformation remain abound. Mitigating online misinformation and its ramifications requires a holistic approach that encompasses not only an understanding of its intricate landscape in relation to the complex issue and topic-rich information ecosystem online, but also the psychological drivers of individuals behind it. Adopting a time series analytic technique and robust causal inference-based design, we conduct a large-scale observational study analyzing over 32 million COVID-19 tweets and 16 million historical timeline tweets. We focus on understanding the behavior and psychology of users disseminating misinformation during COVID-19 and its relationship with the historical inclinations towards sharing misinformation on Non-COVID domains before the pandemic. Our analysis underscores the intricacies inherent to cross-domain misinformation, and highlights that users' historical inclination toward sharing misinformation is positively associated with their present behavior pertaining to misinformation sharing on emergent topics and beyond. This work may serve as a valuable foundation for designing user-centric inoculation strategies and ecologically-grounded agile interventions for effectively tackling online misinformation.

Dealing with missing data is an important problem in statistical analysis that is often addressed with imputation procedures. The performance and validity of such methods are of great importance for their application in empirical studies. While the prevailing method of Multiple Imputation by Chained Equations (MICE) with Predictive Mean Matching (PMM) is considered standard in the social science literature, the increase in complex datasets may require more advanced approaches based on machine learning. In particular, tree-based imputation methods have emerged as very competitive approaches. However, the performance and validity are not completely understood, particularly compared to the standard MICE PMM. This is especially true for inference in linear models. In this study, we investigate the impact of various imputation methods on coefficient estimation, Type I error, and power, to gain insights that can help empirical researchers deal with missingness more effectively. We explore MICE PMM alongside different tree-based methods, such as MICE with Random Forest (RF), Chained Random Forests with and without PMM (missRanger), and Extreme Gradient Boosting (MIXGBoost), conducting a realistic simulation study using the German National Educational Panel Study (NEPS) as the original data source. Our results reveal that Random Forest-based imputations, especially MICE RF and missRanger with PMM, consistently perform better in most scenarios. Standard MICE PMM shows partially increased bias and overly conservative test decisions, particularly with non-true zero coefficients. Our results thus underscore the potential advantages of tree-based imputation methods, albeit with a caveat that all methods perform worse with an increased missingness, particularly missRanger.

Data stream forecasts are essential inputs for decision making at digital platforms. Machine learning algorithms are appealing candidates to produce such forecasts. Yet, digital platforms require a large-scale forecast framework that can flexibly respond to sudden performance drops. Re-training ML algorithms at the same speed as new data batches enter is usually computationally too costly. On the other hand, infrequent re-training requires specifying the re-training frequency and typically comes with a severe cost of forecast deterioration. To ensure accurate and stable forecasts, we propose a simple data-driven monitoring procedure to answer the question when the ML algorithm should be re-trained. Instead of investigating instability of the data streams, we test if the incoming streaming forecast loss batch differs from a well-defined reference batch. Using a novel dataset constituting 15-min frequency data streams from an on-demand logistics platform operating in London, we apply the monitoring procedure to popular ML algorithms including random forest, XGBoost and lasso. We show that monitor-based re-training produces accurate forecasts compared to viable benchmarks while preserving computational feasibility. Moreover, the choice of monitoring procedure is more important than the choice of ML algorithm, thereby permitting practitioners to combine the proposed monitoring procedure with one's favorite forecasting algorithm.

Empirical process theory for i.i.d. observations has emerged as a ubiquitous tool for understanding the generalization properties of various statistical problems. However, in many applications where the data exhibit temporal dependencies (e.g., in finance, medical imaging, weather forecasting etc.), the corresponding empirical processes are much less understood. Motivated by this observation, we present a general bound on the expected supremum of empirical processes under standard $\beta/\rho$-mixing assumptions. Unlike most prior work, our results cover both the long and the short-range regimes of dependence. Our main result shows that a non-trivial trade-off between the complexity of the underlying function class and the dependence among the observations characterizes the learning rate in a large class of nonparametric problems. This trade-off reveals a new phenomenon, namely that even under long-range dependence, it is possible to attain the same rates as in the i.i.d. setting, provided the underlying function class is complex enough. We demonstrate the practical implications of our findings by analyzing various statistical estimators in both fixed and growing dimensions. Our main examples include a comprehensive case study of generalization error bounds in nonparametric regression over smoothness classes in fixed as well as growing dimension using neural nets, shape-restricted multivariate convex regression, estimating the optimal transport (Wasserstein) distance between two probability distributions, and classification under the Mammen-Tsybakov margin condition -- all under appropriate mixing assumptions. In the process, we also develop bounds on $L_r$ ($1\le r\le 2$)-localized empirical processes with dependent observations, which we then leverage to get faster rates for (a) tuning-free adaptation, and (b) set-structured learning problems.

Categorical variables often appear in datasets for classification and regression tasks, and they need to be encoded into numerical values before training. Since many encoders have been developed and can significantly impact performance, choosing the appropriate encoder for a task becomes a time-consuming yet important practical issue. This study broadly classifies machine learning models into three categories: 1) ATI models that implicitly perform affine transformations on inputs, such as multi-layer perceptron neural network; 2) Tree-based models that are based on decision trees, such as random forest; and 3) the rest, such as kNN. Theoretically, we prove that the one-hot encoder is the best choice for ATI models in the sense that it can mimic any other encoders by learning suitable weights from the data. We also explain why the target encoder and its variants are the most suitable encoders for tree-based models. This study conducted comprehensive computational experiments to evaluate 14 encoders, including one-hot and target encoders, along with eight common machine-learning models on 28 datasets. The computational results agree with our theoretical analysis. The findings in this study shed light on how to select the suitable encoder for data scientists in fields such as fraud detection, disease diagnosis, etc.

A common pipeline in functional data analysis is to first convert the discretely observed data to smooth functions, and then represent the functions by a finite-dimensional vector of coefficients summarizing the information. Existing methods for data smoothing and dimensional reduction mainly focus on learning the linear mappings from the data space to the representation space, however, learning only the linear representations may not be sufficient. In this study, we propose to learn the nonlinear representations of functional data using neural network autoencoders designed to process data in the form it is usually collected without the need of preprocessing. We design the encoder to employ a projection layer computing the weighted inner product of the functional data and functional weights over the observed timestamp, and the decoder to apply a recovery layer that maps the finite-dimensional vector extracted from the functional data back to functional space using a set of predetermined basis functions. The developed architecture can accommodate both regularly and irregularly spaced data. Our experiments demonstrate that the proposed method outperforms functional principal component analysis in terms of prediction and classification, and maintains superior smoothing ability and better computational efficiency in comparison to the conventional autoencoders under both linear and nonlinear settings.

Uncertainty quantification for estimation through stochastic optimization solutions in an online setting has gained popularity recently. This paper introduces a novel inference method focused on constructing confidence intervals with efficient computation and fast convergence to the nominal level. Specifically, we propose to use a small number of independent multi-runs to acquire distribution information and construct a t-based confidence interval. Our method requires minimal additional computation and memory beyond the standard updating of estimates, making the inference process almost cost-free. We provide a rigorous theoretical guarantee for the confidence interval, demonstrating that the coverage is approximately exact with an explicit convergence rate and allowing for high confidence level inference. In particular, a new Gaussian approximation result is developed for the online estimators to characterize the coverage properties of our confidence intervals in terms of relative errors. Additionally, our method also allows for leveraging parallel computing to further accelerate calculations using multiple cores. It is easy to implement and can be integrated with existing stochastic algorithms without the need for complicated modifications.

Generalized linear regressions, such as logistic regressions or Poisson regressions, are long-studied regression analysis approaches, and their applications are widely employed in various classification problems. Our study considers a stochastic generalized linear regression model as a stochastic problem with chance constraints and tackles it using nonconvex programming techniques. Clustering techniques and quantile estimation are also used to estimate random data's mean and variance-covariance matrix. Metrics for measuring the performance of logistic regression are used to assess the model's efficacy, including the F1 score, precision score, and recall score. The results of the proposed algorithm were over 1 to 2 percent better than the ordinary logistic regression model on the same dataset with the above assessment criteria.