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The expense of acquiring labels in large-scale statistical machine learning makes partially and weakly-labeled data attractive, though it is not always apparent how to leverage such data for model fitting or validation. We present a…

Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

For many real time applications, it is important to validate the information received from the sensors before entering higher levels of reasoning. This paper presents an any time probabilistic algorithm for validating the information…

Scientific machine learning (SciML) models are transforming many scientific disciplines. However, the development of good modeling practices to increase the trustworthiness of SciML has lagged behind its application, limiting its potential…

Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world…

The method of microwave radiometry is one of the areas of medical diagnosis of breast cancer. It is based on analysis of the spatial distribution of internal and surface tissue temperatures, which are measured in the microwave (RTM) and…

The ultimate target of proteomics identification is to identify and quantify the protein in the organism. Mass spectrometry (MS) based on label-free protein quantitation has mainly focused on analysis of peptide spectral counts and ion peak…

Recent advances in machine learning for medical imaging have led to impressive increases in model complexity and overall capabilities. However, the ability to discern the precise information a machine learning method is using to make…

Sequence coverage in MS analysis of protein digestion-derived peptides is a key issue for detailed characterization of proteins or identification at low quantities. In gel-based proteomics studies, the sequence coverage greatly depends on…

Machine learning (ML) models show strong promise for new biomedical prediction tasks, but concerns about trustworthiness have hindered their clinical adoption. In particular, it is often unclear whether a model relies on true clinical cues…

Background: Data errors are a common challenge in machine learning (ML) projects and generally cause significant performance degradation in ML-enabled software systems. To ensure early detection of erroneous data and avoid training ML…

Positive predictive value and negative predictive value are two widely used parameters to assess the clinical usefulness of a medical diagnostic test. When there are two diagnostic tests, it is recommendable to make a comparative assessment…

Electronic health records are an increasingly important resource for understanding the interactions between patient health, environment, and clinical decisions. In this paper we report an empirical study of predictive modeling of several…

Over the last decade, proteomic analysis of single cells by mass spectrometry transitioned from an uncertain possibility to a set of robust and rapidly advancing technologies supporting the accurate quantification of thousands of proteins.…

Model selection on validation data is an essential step in machine learning. While the mixing of data between training and validation is considered taboo, practitioners often violate it to increase performance. Here, we offer a simple,…

In the Large Language Model(LLM) reasoning scenario, people often estimate state value via Monte Carlo sampling. Though Monte Carlo estimation is an elegant method with less inductive bias, noise and errors are inevitably introduced due to…

In early clinical test evaluations the potential benefits of the introduction of a new technology into the healthcare system are assessed in the challenging situation of limited available empirical data. The aim of these evaluations is to…

Magnetic resonance spectroscopic imaging is a widely available imaging modality that can non-invasively provide a metabolic profile of the tissue of interest, yet is challenging to integrate clinically. One major reason is the expensive,…

Multinomial prediction models (MPMs) have a range of potential applications across healthcare where the primary outcome of interest has multiple nominal or ordinal categories. However, the application of MPMs is scarce, which may be due to…

In an era of data abundance, statistical evidence is increasingly critical for business and policy decisions. Yet, organizations lack empirical tools to assess the value of evidence-based decision making (EBDM), optimize statistical…