Advances in cryo-electron microscopy (cryoEM) for structure-based drug discovery.

Introduction: Macromolecular X-ray crystallography (XRC), nuclear magnetic resonance (NMR), and cryo-electron microscopy (cryoEM) are the primary techniques for determining atomic-level, three-dimensional structures of macromolecules essential for drug discovery. With advancements in artificial intelligence (AI) and cryoEM, the Protein Data Bank (PDB) is solidifying its role as a key resource for 3D macromolecular structures. These developments underscore the growing need for enhanced quality metrics and robust validation standards for experimental structures.

Infinite-Dimensional Quantum Entropy: The Unified Entropy Case.

Infinite-dimensional systems play an important role in the continuous-variable quantum computation model, which can compete with a more standard approach based on qubit and quantum circuit computation models. But, in many cases, the value of entropy unfortunately cannot be easily computed for states originating from an infinite-dimensional Hilbert space. Therefore, in this article, the unified quantum entropy (which extends the standard von Neumann entropy) notion is extended to the case of infinite-dimensional systems by using the Fredholm determinant theory.

Sleep Apnea Events Recognition Based on Polysomnographic Recordings: A Large-Scale Multi-Channel Machine Learning approach.

The gold standard for detecting the presence of apneic events is a time and effort-consuming manual evaluation of type I polysomnographic recordings by experts, often not error-free. Such acquisition protocol requires dedicated facilities resulting in high costs and long waiting lists. The usage of artificial intelligence models assists the clinician's evaluation overcoming the aforementioned limitations and increasing healthcare quality.

Estimation of minimal data sets sizes for machine learning predictions in digital mental health interventions.

Artificial intelligence promises to revolutionize mental health care, but small dataset sizes and lack of robust methods raise concerns about result generalizability. To provide insights on minimal necessary data set sizes, we explore domain-specific learning curves for digital intervention dropout predictions based on 3654 users from a single study (ISRCTN13716228, 26/02/2016). Prediction performance is analyzed based on dataset size (N = 100-3654), feature groups (F = 2-129), and algorithm choice (from Naive Bayes to Neural Networks).

Optimal Operation of Cryogenic Calorimeters Through Deep Reinforcement Learning.

Cryogenic phonon detectors with transition-edge sensors achieve the best sensitivity to sub-GeV/c dark matter interactions with nuclei in current direct detection experiments. In such devices, the temperature of the thermometer and the bias current in its readout circuit need careful optimization to achieve optimal detector performance. This task is not trivial and is typically done manually by an expert.

Autocatalytic Sets and Assembly Theory: A Toy Model Perspective.

Assembly Theory provides a promising framework to explain the complexity of systems such as molecular structures and the origins of life, with broad applicability across various disciplines. In this study, we explore and consolidate different aspects of Assembly Theory by introducing a simplified Toy Model to simulate the autocatalytic formation of complex structures. This model abstracts the molecular formation process, focusing on the probabilistic control of catalysis rather than the intricate interactions found in organic chemistry.

Making the most out of timeseries symptom data: A machine learning study on symptom predictions of internet-based CBT.

Objective: Predicting who will not benefit enough from Internet-Based Cognitive Behavioral (ICBT) Therapy early on can assist in better allocation of limited mental health care resources. Repeated measures of symptoms during treatment is the strongest predictor of outcome, and we want to investigate if methods that explicitly account for time-dependency are superior to methods that do not, with data from (a) only two pre-treatment timepoints and (b) the pre-treatment timepoints and three timepoints during initial treatment.

Methods: We use 1) commonly used time-independent methods (i.

A Modular Service for Causal Inference in the Context of the Gaia-X Ecosystem.

Causal inference seeks to learn the effect of interventions on outcomes. Its potential in the health domain has been dramatically increasing recently, due to advancements in machine learning, as well as in the growing amount of medical data collected. Gaia-X provides a framework to implement Health Data Spaces at scale, in a compliant, secure, and trustable manner.

Increased [F]FDG uptake in the infarcted myocardial area displayed by combined PET/CMR correlates with snRNA-seq-detected inflammatory cell invasion.

Combined [F]FDG PET-cardiac MRI imaging (PET/CMR) is a useful tool to assess myocardial viability and cardiac function in patients with acute myocardial infarction (AMI). Here, we evaluated the prognostic value of PET/CMR in a porcine closed-chest reperfused AMI (rAMI) model. Late gadolinium enhancement by PET/CMR imaging displayed tracer uptake defect at the infarction site by 3 days after the rAMI in the majority of the animals (group Match, n = 28).

The role of information systems in emergency department decision-making-a literature review.

Objectives: Healthcare providers employ heuristic and analytical decision-making to navigate the high-stakes environment of the emergency department (ED). Despite the increasing integration of information systems (ISs), research on their efficacy is conflicting. Drawing on related fields, we investigate how timing and mode of delivery influence IS effectiveness.

Predicting recurrent chat contact in a psychological intervention for the youth using natural language processing.

Chat-based counseling hotlines emerged as a promising low-threshold intervention for youth mental health. However, despite the resulting availability of large text corpora, little work has investigated Natural Language Processing (NLP) applications within this setting. Therefore, this preregistered approach (OSF: XA4PN) utilizes a sample of approximately 19,000 children and young adults that received a chat consultation from a 24/7 crisis service in Germany.

Dataset size versus homogeneity: A machine learning study on pooling intervention data in e-mental health dropout predictions.

Objective: This study proposes a way of increasing dataset sizes for machine learning tasks in Internet-based Cognitive Behavioral Therapy through pooling interventions. To this end, it (1) examines similarities in user behavior and symptom data among online interventions for patients with depression, social anxiety, and panic disorder and (2) explores whether these similarities suffice to allow for pooling the data together, resulting in more training data when prediction intervention dropout.

Methods: A total of 6418 routine care patients from the Internet Psychiatry in Stockholm are analyzed using (1) clustering and (2) dropout prediction models.

Toward Synthetic Physical Fingerprint Targets.

Biometric fingerprint identification hinges on the reliability of its sensors; however, calibrating and standardizing these sensors poses significant challenges, particularly in regards to repeatability and data diversity. To tackle these issues, we propose methodologies for fabricating synthetic 3D fingerprint targets, or phantoms, that closely emulate real human fingerprints. These phantoms enable the precise evaluation and validation of fingerprint sensors under controlled and repeatable conditions.

User Personas for a "Better Design" of Nation-Wide EHRs Based on Thorough Expert Evaluation and Field Analysis: Modeling Users as Individuals Plus Family Members for an Enhanced Mapping of Healthcare Situations.

Electronic Health Records (EHRs) are pivotal in prevention, therapy, and care. Their design necessitates the representation of users, activities, context, and technology. Among various participative and ethnographic design methods, user personas are an effective tool for encapsulating users in the design process.

Vivifying Knee Rehabilitation: SquatEmUp, a Serious Game Utilizing the Wii Fit Balance Board.

Knee injuries are a common concern in orthopedic and sports medicine, often requiring extensive rehabilitation to restore function and alleviate pain. The rehabilitation process can be long and challenging, necessitating innovative approaches to engage and motivate patients effectively. Serious games have emerged as a promising tool in rehabilitation, offering an interactive and enjoyable way to perform therapeutic exercises.

Prediction of high-risk emergency department revisits from a machine-learning algorithm: a proof-of-concept study.

Background: High-risk emergency department (ED) revisit is considered an important quality indicator that may reflect an increase in complications and medical burden. However, because of its multidimensional and highly complex nature, this factor has not been comprehensively investigated. This study aimed to predict high-risk ED revisit with a machine-learning (ML) approach.

Metrics reloaded: recommendations for image analysis validation.

Increasing evidence shows that flaws in machine learning (ML) algorithm validation are an underestimated global problem. In biomedical image analysis, chosen performance metrics often do not reflect the domain interest, and thus fail to adequately measure scientific progress and hinder translation of ML techniques into practice. To overcome this, we created Metrics Reloaded, a comprehensive framework guiding researchers in the problem-aware selection of metrics.

Understanding metric-related pitfalls in image analysis validation.

Validation metrics are key for tracking scientific progress and bridging the current chasm between artificial intelligence research and its translation into practice. However, increasing evidence shows that, particularly in image analysis, metrics are often chosen inadequately. Although taking into account the individual strengths, weaknesses and limitations of validation metrics is a critical prerequisite to making educated choices, the relevant knowledge is currently scattered and poorly accessible to individual researchers.

Rare Diseases in Citizen Science - Preliminary Experiences in Developing a Personal Health App.

SelEe is a German citizen science project aiming to develop a smartphone app for a patient-managed record. The goal is to study rare diseases with the support of interested citizens and people affected by rare diseases. We established a core research team, including professional researchers (leading the project) and citizens.