While machine learning (ML) includes a valuable array of tools for analyzing biomedical data, significant time and expertise is required to assemble effective, rigorous, and unbiased pipelines. Automated ML (AutoML) tools seek to facilitate ML application by automating a subset of analysis pipeline elements. In this study we develop and validate a Simple, Transparent, End-to-end Automated Machine Learning Pipeline (STREAMLINE) and apply it to investigate the added utility of photography-based phenotypes for predicting obstructive sleep apnea (OSA); a common and underdiagnosed condition associated with a variety of health, economic, and safety consequences. STREAMLINE is designed to tackle biomedical binary classification tasks while adhering to best practices and accommodating complexity, scalability, reproducibility, customization, and model interpretation. Benchmarking analyses validated the efficacy of STREAMLINE across data simulations with increasingly complex patterns of association. Then we applied STREAMLINE to evaluate the utility of demographics (DEM), self-reported comorbidities (DX), symptoms (SYM), and photography-based craniofacial (CF) and intraoral (IO) anatomy measures in predicting any OSA or moderate/severe OSA using 3,111 participants from Sleep Apnea Global Interdisciplinary Consortium (SAGIC). OSA analyses identified a significant increase in ROC-AUC when adding CF to DEM+DX+SYM to predict moderate/severe OSA. A consistent but non-significant increase in PRC-AUC was observed with the addition of each subsequent feature set to predict any OSA, with CF and IO yielding minimal improvements. Application of STREAMLINE to OSA data suggests that CF features provide additional value in predicting moderate/severe OSA, but neither CF nor IO features meaningfully improved the prediction of any OSA beyond established demographics, comorbidity and symptom characteristics.

Epidemiological compartmental models are useful for understanding infectious disease propagation and directing public health policy decisions. Calibration of these models is an important step in offering accurate forecasts of disease dynamics and the effectiveness of interventions. In this study, we present an overview of calibrating strategies that can be employed, including several optimization methods and reinforcement learning (RL). We discuss the benefits and drawbacks of these methods and highlight relevant practical conclusions from our experiments. Optimization methods iteratively adjust the parameters of the model until the model output matches the available data, whereas RL uses trial and error to learn the optimal set of parameters by maximizing a reward signal. Finally, we discuss how the calibration of parameters of epidemiological compartmental models is an emerging field that has the potential to improve the accuracy of disease modeling and public health decision-making. Further research is needed to validate the effectiveness and scalability of these approaches in different epidemiological contexts. All codes and resources are available on https://github.com/Nikunj-Gupta/

Foundation models are a current focus of attention in both industry and academia. While they have shown their capabilities in a variety of tasks, in-depth research is required to determine their robustness to distribution shift when used as a basis for supervised machine learning. This is especially important in the context of clinical data, with particular limitations related to data accessibility, lack of pretraining materials, and limited availability of high-quality annotations. In this work, we examine the stability of models based on representations from foundation models under distribution shift. We focus on confounding by provenance, a form of distribution shift that emerges in the context of multi-institutional datasets when there are differences in source-specific language use and class distributions. Using a sampling strategy that synthetically induces varying degrees of distribution shift, we evaluate the extent to which representations from foundation models result in predictions that are inherently robust to confounding by provenance. Additionally, we examine the effectiveness of a straightforward confounding adjustment method inspired by Pearl's conception of backdoor adjustment. Results indicate that while foundation models do show some out-of-the-box robustness to confounding-by-provenance related distribution shifts, this can be considerably improved through adjustment. These findings suggest a need for deliberate adjustment of predictive models using representations from foundation models in the context of source-specific distributional differences.

Starting with a collection of traces generated by process executions, process discovery is the task of constructing a simple model that describes the process, where simplicity is often measured in terms of model size. The challenge of process discovery is that the process of interest is unknown, and that while the input traces constitute positive examples of process executions, no negative examples are available. Many commercial tools discover Directly-Follows Graphs, in which nodes represent the observable actions of the process, and directed arcs indicate execution order possibilities over the actions. We propose a new approach for discovering sound Directly-Follows Graphs that is grounded in grammatical inference over the input traces. To promote the discovery of small graphs that also describe the process accurately we design and evaluate a genetic algorithm that supports the convergence of the inference parameters to the areas that lead to the discovery of interesting models. Experiments over real-world datasets confirm that our new approach can construct smaller models that represent the input traces and their frequencies more accurately than the state-of-the-art technique. Reasoning over the frequencies of encoded traces also becomes possible, due to the stochastic semantics of the action graphs we propose, which, for the first time, are interpreted as models that describe the stochastic languages of action traces.

This study addresses the challenge of online learning in contexts where agents accumulate disparate data, face resource constraints, and use different local algorithms. This paper introduces the Switched Online Learning Algorithm (SOLA), designed to solve the heterogeneous online learning problem by amalgamating updates from diverse agents through a dynamic switching mechanism contingent upon their respective performance and available resources. We theoretically analyze the design of the selecting mechanism to ensure that the regret of SOLA is bounded. Our findings show that the number of changes in selection needs to be bounded by a parameter dependent on the performance of the different local algorithms. Additionally, two test cases are presented to emphasize the effectiveness of SOLA, first on an online linear regression problem and then on an online classification problem with the MNIST dataset.

Model extraction (ME) attacks represent one major threat to Machine-Learning-as-a-Service (MLaaS) platforms by ``stealing'' the functionality of confidential machine-learning models through querying black-box APIs. Over seven years have passed since ME attacks were first conceptualized in the seminal work. During this period, substantial advances have been made in both ME attacks and MLaaS platforms, raising the intriguing question: How has the vulnerability of MLaaS platforms to ME attacks been evolving? In this work, we conduct an in-depth study to answer this critical question. Specifically, we characterize the vulnerability of current, mainstream MLaaS platforms to ME attacks from multiple perspectives including attack strategies, learning techniques, surrogate-model design, and benchmark tasks. Many of our findings challenge previously reported results, suggesting emerging patterns of ME vulnerability. Further, by analyzing the vulnerability of the same MLaaS platforms using historical datasets from the past four years, we retrospectively characterize the evolution of ME vulnerability over time, leading to a set of interesting findings. Finally, we make suggestions about improving the current practice of MLaaS in terms of attack robustness. Our study sheds light on the current state of ME vulnerability in the wild and points to several promising directions for future research.

Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sample transition paths use Markov chain Monte Carlo and rely on time-intensive molecular dynamics simulations to find new paths. Our approach operates in the latent space of a normalizing flow that maps from the molecule's Boltzmann distribution to a Gaussian, where we propose new paths without requiring molecular simulations. Using alanine dipeptide, we explore Metropolis-Hastings acceptance criteria in the latent space for exact sampling and investigate different latent proposal mechanisms.

This work presents an investigation and assessment framework, which, supported by realistic data, aims at provisioning operators with in-depth insights into the consumer-perceived Quality-of-Experience (QoE) at public Electric Vehicle (EV) charging infrastructures. Motivated by the unprecedented EV market growth, it is suspected that the existing charging infrastructure will soon be no longer capable of sustaining the rapidly growing charging demands; let alone that the currently adopted ad hoc infrastructure expansion strategies seem to be far from contributing any quality service sustainability solutions that tangibly reduce (ultimately mitigate) the severity of this problem. Without suitable QoE metrics, operators, today, face remarkable difficulty in assessing the performance of EV Charging Stations (EVCSs) in this regard. This paper aims at filling this gap through the formulation of novel and original critical QoE performance metrics that provide operators with visibility into the per-EVCS operational dynamics and allow for the optimization of these stations' respective utilization. Such metrics shall then be used as inputs to a Machine Learning model finely tailored and trained using recent real-world data sets for the purpose of forecasting future long-term EVCS loads. This will, in turn, allow for making informed optimal EV charging infrastructure expansions that will be capable of reliably coping with the rising EV charging demands and maintaining acceptable QoE levels. The model's accuracy has been tested and extensive simulations are conducted to evaluate the achieved performance in terms of the above listed metrics and show the suitability of the recommended infrastructure expansions.

Recent developments and research in modern machine learning have led to substantial improvements in the geospatial field. Although numerous deep learning models have been proposed, the majority of them have been developed on benchmark datasets that lack strong real-world relevance. Furthermore, the performance of many methods has already saturated on these datasets. We argue that shifting the focus towards a complementary data-centric perspective is necessary to achieve further improvements in accuracy, generalization ability, and real impact in end-user applications. This work presents a definition and precise categorization of automated data-centric learning approaches for geospatial data. It highlights the complementary role of data-centric learning with respect to model-centric in the larger machine learning deployment cycle. We review papers across the entire geospatial field and categorize them into different groups. A set of representative experiments shows concrete implementation examples. These examples provide concrete steps to act on geospatial data with data-centric machine learning approaches.

Molecular abundances in protoplanetary disks are highly sensitive to the local physical conditions, including gas temperature, gas density, radiation field, and dust properties. Often multiple factors are intertwined, impacting the abundances of both simple and complex species. We present a new approach to understanding these chemical and physical interdependencies using machine learning. Specifically we explore the case of CO modeled under the conditions of a generic disk and build an explanatory regression model to study the dependence of CO spatial density on the gas density, gas temperature, cosmic ray ionization rate, X-ray ionization rate, and UV flux. Our findings indicate that combinations of parameters play a surprisingly powerful role in regulating CO compared to any singular physical parameter. Moreover, in general, we find the conditions in the disk are destructive toward CO. CO depletion is further enhanced in an increased cosmic ray environment and in disks with higher initial C/O ratios. These dependencies uncovered by our new approach are consistent with previous studies, which are more modeling intensive and computationally expensive. Our work thus shows that machine learning can be a powerful tool not only for creating efficient predictive models, but also for enabling a deeper understanding of complex chemical processes.