The association between total social exposure and incident multimorbidity: A population-based cohort study.

Background: Multimorbidity, the co-occurrence of two or more chronic conditions, is associated with the social determinants of health. Using comprehensive linked population-representative data, we sought to understand the combined effect of multiple social determinants on multimorbidity incidence in Ontario, Canada.

Methods: Ontario respondents aged 20-55 in 2001-2011 cycles of the Canadian Community Health Survey were linked to administrative health data ascertain multimorbidity status until 2022.

Neural processing of naturalistic audiovisual events in space and time.

Our brain seamlessly integrates distinct sensory information to form a coherent percept. However, when real-world audiovisual events are perceived, the specific brain regions and timings for processing different levels of information remain less investigated. To address that, we curated naturalistic videos and recorded functional magnetic resonance imaging (fMRI) and electroencephalography (EEG) data when participants viewed videos with accompanying sounds.

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors.

We introduce a quantum-classical generative model for small-molecule design, specifically targeting KRAS inhibitors for cancer therapy. We apply the method to design, select and synthesize 15 proposed molecules that could notably engage with KRAS for cancer therapy, with two holding promise for future development as inhibitors. This work showcases the potential of quantum computing to generate experimentally validated hits that compare favorably against classical models.

Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning.

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu-Es)Ec-EsEu-Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.

Creativity research in medicine and nursing: A scoping review.

Background: Creativity fuels societal progress and innovation, particularly in the field of medicine. The scientific study of creativity in medicine is critical to understanding how creativity contributes to medical practice, processes, and outcomes. An appraisal of the current scientific literature on the topic, and its gaps, will expand our understanding of how creativity and medicine interact, and guide future research.

Out-of-distribution generalization for segmentation of lymph node metastasis in breast cancer.

Pathology provides the definitive diagnosis, and Artificial Intelligence (AI) tools are poised to improve accuracy, inter-rater agreement, and turn-around time (TAT) of pathologists, leading to improved quality of care. A high value clinical application is the grading of Lymph Node Metastasis (LNM) which is used for breast cancer staging and guides treatment decisions. A challenge of implementing AI tools widely for LNM classification is domain shift, where Out-of-Distribution (OOD) data has a different distribution than the In-Distribution (ID) data used to train the model, resulting in a drop in performance in OOD data.

Differential expression of plasma proteins and pathway enrichments in pediatric diabetic ketoacidosis.

Background: In children with type 1 diabetes (T1D), diabetic ketoacidosis (DKA) triggers a significant inflammatory response; however, the specific effector proteins and signaling pathways involved remain largely unexplored. This pediatric case-control study utilized plasma proteomics to explore protein alterations associated with severe DKA and to identify signaling pathways that associate with clinical variables.

Methods: We conducted a proteome analysis of plasma samples from 17 matched pairs of pediatric patients with T1D; one cohort with severe DKA and another with insulin-controlled diabetes.

The Hallmarks of Predictive Oncology.

As the field of artificial intelligence evolves rapidly, these hallmarks are intended to capture fundamental, complementary concepts necessary for the progress and timely adoption of predictive modeling in precision oncology. Through these hallmarks, we hope to establish standards and guidelines that enable the symbiotic development of artificial intelligence and precision oncology.

The alchemical integral transform revisited.

We recently introduced the Alchemical Integral Transform (AIT), enabling the prediction of energy differences, and guessed an ansatz to parameterize space r in some alchemical change λ. Here, we present a rigorous derivation of AIT's kernel K and discuss the parameterization r(λ) in n dimensions, i.e.

Stratifying vascular disease patients into homogeneous subgroups using machine learning and FLAIR MRI biomarkers.

This study proposes a framework to stratify vascular disease patients based on brain health and cerebrovascular disease (CVD) risk using regional FLAIR biomarkers. Intensity and texture biomarkers were extracted from FLAIR volumes of 379 atherosclerosis patients. K-Means clustering identified five homogeneous subgroups.

Generative Adversarial Networks for Neuroimage Translation.

Image-to-image translation has gained popularity in the medical field to transform images from one domain to another. Medical image synthesis via domain transformation is advantageous in its ability to augment an image dataset where images for a given class are limited. From the learning perspective, this process contributes to the data-oriented robustness of the model by inherently broadening the model's exposure to more diverse visual data and enabling it to learn more generalized features.

SARS-CoV-2 Illumina GeNome Assembly Line (SIGNAL), a Snakemate workflow for rapid and bulk analysis of Illumina sequencing of SARS-CoV-2 genomes.

The incorporation of sequencing technologies in frontline and public health healthcare settings was vital in developing virus surveillance programs during the Coronavirus Disease 2019 (COVID-19) pandemic caused by transmission of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). However, increased data acquisition poses challenges for both rapid and accurate analyses. To overcome these hurdles, we developed the SARS-CoV-2 Illumina GeNome Assembly Line (SIGNAL) for quick bulk analyses of Illumina short-read sequencing data.

Investigating Task-Free Functional Connectivity Patterns in Newborns Using Functional Near-Infrared Spectroscopy.

Background: Resting-state networks (RSNs), particularly the sensorimotor network, begin to strengthe in the third trimester of pregnancy and mature extensively by term age. The integrity and structure of these networks have been repeatedly linked to neurological health outcomes in neonates, highlighting the importance of understanding the normative variations in RSNs in healthy development. Specifically, robust bilateral functional connectivity in the sensorimotor RSN has been linked to optimal neurodevelopmental outcomes in neonates.

Signatures of chronic pain in multiple sclerosis: a machine learning approach to investigate trigeminal neuralgia.

Chronic pain is a pervasive, disabling, and understudied feature of multiple sclerosis (MS), a progressive demyelinating and neurodegenerative disease. Current focus on motor components of MS disability combined with difficulties assessing pain symptoms present a challenge for the evaluation and management of pain in MS, highlighting the need for novel methods of assessment of neural signatures of chronic pain in MS. We investigate chronic pain in MS using MS-related trigeminal neuralgia (MS-TN) as a model condition focusing on gray matter structures as predictors of chronic pain.

Multivariate Pattern Analysis of EEG Reveals Neural Mechanism of Naturalistic Target Processing in Attentional Blink.

The human brain has inherent limitations in consciously processing visual information. When individuals monitor a rapid sequence of images for detecting two targets, they often miss the second target (T2) if it appears within a short time frame of 200-500 ms after the first target (T1), a phenomenon known as the attentional blink (AB). The neural mechanism behind the AB remains unclear, largely due to the use of simplistic visual items such as letters and digits in conventional AB experiments, which differ significantly from naturalistic vision.

Genomic, Epigenomic, and Transcriptomic Inter- and Intratumor Heterogeneity in Desmoid Tumors.

Purpose: Desmoid tumors are bland fibroblastic tumors that do not metastasize but have a high rate of local recurrence. Previously published studies proposed two different transcriptomic signatures to predict relapse. Molecular heterogeneity has been well established in high-grade sarcomas, but little is known about molecular variability within locally aggressive tumors such as desmoids.

Performance Prediction of High-Entropy Perovskites LaSrMnCoFeO with Automated High-Throughput Characterization of Combinatorial Libraries and Machine Learning.

Perovskite oxides form a large family of materials with applications across various fields, owing to their structural and chemical flexibility. Efficient exploration of this extensive compositional space is now achievable through automated high-throughput experimentation combined with machine learning. In this study, we investigate the composition-structure-performance relationships of high-entropy LaSrMnCoFeO perovskite oxides (0 < x, y, z <1; x+y+z≈1) for application as oxygen electrodes in Solid Oxide Cells.

Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning.

Drug solubility is an important parameter in the drug development process, yet it is often tedious and challenging to measure, especially for expensive drugs or those available in small quantities. To alleviate these challenges, machine learning (ML) has been applied to predict drug solubility as an alternative approach. However, the majority of existing ML research has focused on the predictions of aqueous solubility and/or solubility at specific temperatures, which restricts the model applicability in pharmaceutical development.

Alchemical insights into approximately quadratic energies of iso-electronic atoms.

Accurate quantum mechanics based predictions of property trends are so important for material design and discovery that even inexpensive approximate methods are valuable. We use the alchemical integral transform to study multi-electron atoms and to gain a better understanding of the approximately quadratic behavior of energy differences between iso-electronic atoms in their nuclear charges. Based on this, we arrive at the following simple analytical estimate of energy differences between any two iso-electronic atoms, ΔE≈-(1+2γNe-1)ΔZZ̄.

LINE1 and PRC2 control nucleolar organization and repression of the 8C state in human ESCs.

The mechanisms that ensure developmental progression in the early human embryo remain largely unknown. Here, we show that the family of long interspersed nuclear element 1 (LINE1) transposons prevents the reversion of naive human embryonic stem cells (hESCs) to 8-cell-like cells (8CLCs). LINE1 RNA contributes to maintenance of H3K27me3 levels, particularly at chromosome 19 (Chr19).

Comparative Assessment of Multimodal Sensor Data Quality Collected Using Android and iOS Smartphones in Real-World Settings.

Healthcare researchers are increasingly utilizing smartphone sensor data as a scalable and cost-effective approach to studying individualized health-related behaviors in real-world settings. However, to develop reliable and robust digital behavioral signatures that may help in the early prediction of the individualized disease trajectory and future prognosis, there is a critical need to quantify the potential variability that may be present in the underlying sensor data due to variations in the smartphone hardware and software used by large population. Using sensor data collected in real-world settings from 3000 participants' smartphones for up to 84 days, we compared differences in the completeness, correctness, and consistency of the three most common smartphone sensors-the accelerometer, gyroscope, and GPS- within and across Android and iOS devices.

Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science.

Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it is still not reaching its full potential or maturity.

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs).

Leveraging the chemical data available in legacy formats such as publications and patents is a significant challenge for the community. Automated reaction mining offers a promising solution to unleash this knowledge into a learnable digital form and therefore help expedite materials and reaction discovery. However, existing reaction mining toolkits are limited to single input modalities (text or images) and cannot effectively integrate heterogeneous data that is scattered across text, tables, and figures.