Due to the rise of privacy concerns, in many practical applications the training data is aggregated before being shared with the learner, in order to protect privacy of users' sensitive responses. In an aggregate learning framework, the dataset is grouped into bags of samples, where each bag is available only with an aggregate response, providing a summary of individuals' responses in that bag. In this paper, we study two natural loss functions for learning from aggregate responses: bag-level loss and the instance-level loss. In the former, the model is learnt by minimizing a loss between aggregate responses and aggregate model predictions, while in the latter the model aims to fit individual predictions to the aggregate responses. In this work, we show that the instance-level loss can be perceived as a regularized form of the bag-level loss. This observation lets us compare the two approaches with respect to bias and variance of the resulting estimators, and introduce a novel interpolating estimator which combines the two approaches. For linear regression tasks, we provide a precise characterization of the risk of the interpolating estimator in an asymptotic regime where the size of the training set grows in proportion to the features dimension. Our analysis allows us to theoretically understand the effect of different factors, such as bag size on the model prediction risk. In addition, we propose a mechanism for differentially private learning from aggregate responses and derive the optimal bag size in terms of prediction risk-privacy trade-off. We also carry out thorough experiments to corroborate our theory and show the efficacy of the interpolating estimator.

Objective: The objective of this work is to introduce and demonstrate the effectiveness of a novel sensing modality for contact detection between an off-the-shelf aspiration catheter and a thrombus. Methods: A custom robotic actuator with a pressure sensor was used to generate an oscillatory vacuum excitation and sense the pressure inside the extracorporeal portion of the catheter. Vacuum pressure profiles and robotic motion data were used to train a support vector machine (SVM) classification model to detect contact between the aspiration catheter tip and a mock thrombus. Validation consisted of benchtop accuracy verification, as well as user study comparison to the current standard of angiographic presentation. Results: Benchtop accuracy of the sensing modality was shown to be 99.67%. The user study demonstrated statistically significant improvement in identifying catheter-thrombus contact compared to the current standard. The odds ratio of successful detection of clot contact was 2.86 (p=0.03) when using the proposed sensory method compared to without it. Conclusion: The results of this work indicate that the proposed sensing modality can offer intraoperative feedback to interventionalists that can improve their ability to detect contact between the distal tip of a catheter and a thrombus. Significance: By offering a relatively low-cost technology that affords off-the-shelf aspiration catheters as clot-detecting sensors, interventionalists can improve the first-pass effect of the mechanical thrombectomy procedure while reducing procedural times and mental burden.

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.

We integrate machine learning approaches with nonlinear time series analysis, specifically utilizing recurrence measures to classify various dynamical states emerging from time series. We implement three machine learning algorithms Logistic Regression, Random Forest, and Support Vector Machine for this study. The input features are derived from the recurrence quantification of nonlinear time series and characteristic measures of the corresponding recurrence networks. For training and testing we generate synthetic data from standard nonlinear dynamical systems and evaluate the efficiency and performance of the machine learning algorithms in classifying time series into periodic, chaotic, hyper-chaotic, or noisy categories. Additionally, we explore the significance of input features in the classification scheme and find that the features quantifying the density of recurrence points are the most relevant. Furthermore, we illustrate how the trained algorithms can successfully predict the dynamical states of two variable stars, SX Her and AC Her from the data of their light curves.

In this paper we propose a new non-linear classifier based on a combination of locally linear classifiers. A well known optimization formulation is given as we cast the problem in a $\ell_1$ Multiple Kernel Learning (MKL) problem using many locally linear kernels. Since the number of such kernels is huge, we provide a scalable generic MKL training algorithm handling streaming kernels. With respect to the inference time, the resulting classifier fits the gap between high accuracy but slow non-linear classifiers (such as classical MKL) and fast but low accuracy linear classifiers.

As the deployment of deep learning models continues to expand across industries, the threat of malicious incursions aimed at gaining access to these deployed models is on the rise. Should an attacker gain access to a deployed model, whether through server breaches, insider attacks, or model inversion techniques, they can then construct white-box adversarial attacks to manipulate the model's classification outcomes, thereby posing significant risks to organizations that rely on these models for critical tasks. Model owners need mechanisms to protect themselves against such losses without the necessity of acquiring fresh training data - a process that typically demands substantial investments in time and capital. In this paper, we explore the feasibility of generating multiple versions of a model that possess different attack properties, without acquiring new training data or changing model architecture. The model owner can deploy one version at a time and replace a leaked version immediately with a new version. The newly deployed model version can resist adversarial attacks generated leveraging white-box access to one or all previously leaked versions. We show theoretically that this can be accomplished by incorporating parameterized hidden distributions into the model training data, forcing the model to learn task-irrelevant features uniquely defined by the chosen data. Additionally, optimal choices of hidden distributions can produce a sequence of model versions capable of resisting compound transferability attacks over time. Leveraging our analytical insights, we design and implement a practical model versioning method for DNN classifiers, which leads to significant robustness improvements over existing methods. We believe our work presents a promising direction for safeguarding DNN services beyond their initial deployment.

Expensive ultrasonic anemometers are usually required to measure wind speed accurately. The aim of this work is to overcome the loss of accuracy of a low cost hot-wire anemometer caused by the changes of air temperature, by means of a probabilistic calibration using Gaussian Process Regression. Gaussian Process Regression is a non-parametric, Bayesian, and supervised learning method designed to make predictions of an unknown target variable as a function of one or more known input variables. Our approach is validated against real datasets, obtaining a good performance in inferring the actual wind speed values. By performing, before its real use in the field, a calibration of the hot-wire anemometer taking into account air temperature, permits that the wind speed can be estimated for the typical range of ambient temperatures, including a grounded uncertainty estimation for each speed measure.

Feature Selection is a crucial procedure in Data Science tasks such as Classification, since it identifies the relevant variables, making thus the classification procedures more interpretable, cheaper in terms of measurement and more effective by reducing noise and data overfit. The relevance of features in a classification procedure is linked to the fact that misclassifications costs are frequently asymmetric, since false positive and false negative cases may have very different consequences. However, off-the-shelf Feature Selection procedures seldom take into account such cost-sensitivity of errors. In this paper we propose a mathematical-optimization-based Feature Selection procedure embedded in one of the most popular classification procedures, namely, Support Vector Machines, accommodating asymmetric misclassification costs. The key idea is to replace the traditional margin maximization by minimizing the number of features selected, but imposing upper bounds on the false positive and negative rates. The problem is written as an integer linear problem plus a quadratic convex problem for Support Vector Machines with both linear and radial kernels. The reported numerical experience demonstrates the usefulness of the proposed Feature Selection procedure. Indeed, our results on benchmark data sets show that a substantial decrease of the number of features is obtained, whilst the desired trade-off between false positive and false negative rates is achieved.

Artificial intelligence (AI) has acquired notorious relevance in modern computing as it effectively solves complex tasks traditionally done by humans. AI provides methods to represent and infer knowledge, efficiently manipulate texts and learn from vast amount of data. These characteristics are applicable in many activities that human find laborious or repetitive, as is the case of the analysis of scientific literature. Manually preparing and writing a systematic literature review (SLR) takes considerable time and effort, since it requires planning a strategy, conducting the literature search and analysis, and reporting the findings. Depending on the area under study, the number of papers retrieved can be of hundreds or thousands, meaning that filtering those relevant ones and extracting the key information becomes a costly and error-prone process. However, some of the involved tasks are repetitive and, therefore, subject to automation by means of AI. In this paper, we present a survey of AI techniques proposed in the last 15 years to help researchers conduct systematic analyses of scientific literature. We describe the tasks currently supported, the types of algorithms applied, and available tools proposed in 34 primary studies. This survey also provides a historical perspective of the evolution of the field and the role that humans can play in an increasingly automated SLR process.