Accurate computation of quantum excited states with neural networks.

We present an algorithm to estimate the excited states of a quantum system by variational Monte Carlo, which has no free parameters and requires no orthogonalization of the states, instead transforming the problem into that of finding the ground state of an expanded system. Arbitrary observables can be calculated, including off-diagonal expectations, such as the transition dipole moment. The method works particularly well with neural network ansätze, and by combining this method with the FermiNet and Psiformer ansätze, we can accurately recover excitation energies and oscillator strengths on a range of molecules.

Perioperative Gastrointestinal Myoelectric Activity Measurement Using Wireless External Patches.

Background: Stomach, small intestine, and colon have distinct patterns of contraction related to their function to mix and propel enteric contents. In this study, we aim to measure gut myoelectric activity in the perioperative course using external patches in an animal model.

Methods: Four external patches were placed on the abdominal skin of female Yucatan pigs to record gastrointestinal myoelectric signals for 3 to 5 d.

A novel pilot study to evaluate the efficacy and safety of a wireless patch system in patients with chronic nausea and vomiting.

Background: Gastric sensorimotor disorders (functional dyspepsia [FD] and gastroparesis [GP]) are prevalent and burdensome. Prolonged ambulatory recording using a wireless patch may provide novel information in these patients.

Methods: Consecutive adult patients (age ≥ 18 years) referred for gastric emptying scintigraphy (GES) were eligible for study inclusion.

Cardiovascular disease mortality and air pollution in countries with different socioeconomic status.

Background: Cardiovascular diseases (CVDs) account for 17.9 million deaths annually. Behavioral risk factors increase the risk of dying from CVD.

Decline of the chronic respiratory disease mortality in the WHO Western Pacific Region.

Background: Non-communicable diseases (NCDs) are major cause of death all over the world killing 41 million of the 57 million deaths (72%) in 2016. According to World Health Organization (WHO) Director General the biggest decrease in NCD mortality between 2000 and 2019 globally were for chronic respiratory diseases (CRDs) a 37% decline. The WHO Western Pacific Region (WPRO) made the biggest gains against CRD a 55.

The district operation centres in one of the largest local health authorities in Italy to manage COVID-19 surveillance and homecare: first implementation and results of a survey addressed to general practitioners.

Background: COVID-19 pandemic represented a shock for healthcare systems. Italy was one of the first country to deal with a huge number of patients to be diagnosed, isolated, and treated with scarce evidence-based guidelines and resources. Several organizational and structural changes were needed to face the pandemic at local level.

The blood-brain barrier regulates sleep via Moody G protein-coupled receptor signaling.

Sleep is vital for most animals, yet its mechanism and function remain unclear. We found that permeability of the BBB (blood-brain barrier)-the organ required for the maintenance of homeostatic levels of nutrients, ions, and other molecules in the brain-is modulated by sleep deprivation (SD) and can cell-autonomously effect sleep changes. We observed increased BBB permeability in known sleep mutants as well as in acutely sleep-deprived animals.

Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling.

Light-activated drugs are a promising way to localize biological activity and minimize side effects. However, their development is complicated by the numerous photophysical and biological properties that must be simultaneously optimized. To accelerate the design of photoactive drugs, we describe a procedure that combines ligand-protein docking with chemical property prediction based on machine learning (ML).

Countrywide "best buy" interventions for noncommunicable diseases prevention and control in countries with different level of socioeconomic development.

Background: Noncommunicable diseases (NCDs) place a heavy burden on populations globally and in particular, on lower-income countries (LIC). WHO identified a package of 16 "best buy" lifestyle and management interventions that are cost-effective and applicable in all settings. The purpose of this study was to evaluate and compare NCD risk factors in all WHO countries and make preliminary assessment of "best buy" interventions.

Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential.

Molecular photoswitches are the foundation of light-activated drugs. A key photoswitch is azobenzene, which exhibits - isomerism in response to light. The thermal half-life of the isomer is of crucial importance, since it controls the duration of the light-induced biological effect.

Countrywide cardiovascular disease prevention and control in 49 countries with different socio-economic status.

Background: Cardiovascular disease (CVD) is the major noncommunicable disease (NCD) accounting for 17.9 million deaths. If current trends continue, the annual number of deaths from CVD will rise to 22.

Gastrointestinal Myoelectric Measurements via Simultaneous External and Internal Electrodes in Pigs.

Introduction: Currently, there is no accurate noninvasive measurement system to diagnose gastrointestinal (GI) motility disorders. Wireless skin patches have been introduced to provide an accurate noninvasive measurement of GI myoelectric activity which is essential for developing neuro-stimulation devices to treat GI motility disorders. The aim of this study is to compare the external and internal electrical signal measurements in ambulatory pigs.

Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.

Light-induced chemical processes are ubiquitous in nature and have widespread technological applications. For example, photoisomerization can allow a drug with a photo-switchable scaffold such as azobenzene to be activated with light. In principle, photoswitches with desired photophysical properties like high isomerization quantum yields can be identified through virtual screening with reactive simulations.

GEOM, energy-annotated molecular conformations for property prediction and molecular generation.

Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the ensemble of 3D conformers that are accessible to a molecule. Property prediction could be improved by using conformer ensembles as input, but there is no large-scale dataset that contains graphs annotated with accurate conformers and experimental data.

Organisational Model and Coverage of At-Home COVID-19 Vaccination in an Italian Urban Context.

The COVID-19 pandemic called for a reorganisation of the methods for providing health services. The aim of this paper is to describe the organisational model implemented by one of Rome's Local Health Units (LHU), ASL Roma 1, for the "at-home COVID-19 vaccination campaign" dedicated to a target population and to outline data related to vaccination coverage stratified by health districts. A cross-sectional study was designed to describe the strategies implemented by LHU to deliver at-home vaccination programmes.

Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties.

Chirality and molecular conformation are central components of life: biological systems rely on stereospecific interactions between discrete (macro)molecular conformers, and the impacts of stereochemistry and rigidity on the properties of small molecules and biomacromolecules have been intensively studied. Nevertheless, how these features affect the properties of synthetic macromolecules has received comparably little attention. Here we leverage iterative exponential growth and ring-opening metathesis polymerization to produce water-soluble, chiral bottlebrush polymers (CBPs) from two enantiomeric pairs of macromonomers of differing rigidity.

Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins.

Carbohydrate-binding proteins (lectins) play vital roles in cell recognition and signaling, including pathogen binding and innate immunity. Thus, targeting lectins, especially those on the surface of immune cells, could advance immunology and drug discovery. Lectins are typically oligomeric; therefore, many of the most potent ligands are multivalent.

Global trends in diabetes-related mortality with regard to lifestyle modifications, risk factors, and affordable management: A preliminary analysis.

Background: According to the World Health Organization (WHO), a global reduction of 17% has been achieved in the major noncommunicable disease-associated mortality rate since 2000. This decline was due to the decreasing mortality associated with cardiovascular and chronic respiratory diseases. The WHO has not made any comments on diabetes-related mortality thus far.

Skills-homework completion and phone coaching as predictors of therapeutic change and outcomes in completers of a DBT intensive outpatient programme.

Objectives: Dialectical behaviour therapy (DBT) emphasizes generalization of skills to the patient's real-world context as a primary mechanism of change in treatment. To promote generalization, DBT includes weekly skills-focused homework assignments and as-needed phone coaching. Despite this central function of generalization in DBT, research on these treatment components is limited.

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks.

Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic and ensemble motion. Coarse-grained models are therefore used in place of costly all-atom simulations, accessing longer time scales and larger systems.

Pilot Validation of a New Wireless Patch System as an Ambulatory, Noninvasive Tool That Measures Gut Myoelectrical Signals: Physiologic and Disease Correlations.

Background And Aims: Limited means exist to assess gastrointestinal activity in a noninvasive, objective way that is highly predictive of underlying motility disorders. The aim of this paper is to demonstrate the feasibility of recording myoelectric gastrointestinal activity by cutaneous patches and to correlate myoelectric signals with gastrointestinal function in various clinical settings.

Methods: A novel wireless patch system (WPS) (G-Tech Medical) that acquires gastrointestinal myoelectrical signals was placed on the patients' anterior abdomens.

Global lung cancer mortality trends and lifestyle modifications: preliminary analysis.

Background: According to the Independent High-level Commission on Non-communicable Diseases (NCD) of the World Health Organization (WHO), global reduction in lung cancer mortality has been achieved since the year 2000, although this effect is not sufficient to reach the 30% reduction of mortality from NCDs by the year 2030, as stipulated by the United Nations Sustainable Development Goal 3.4. The objective of this study was to analyze whether the lifestyle changes implemented by the WHO at country level could have an impact on mortality from this form of cancer.

Cutaneous Patches to Monitor Myoelectric Activity of the Gastrointestinal Tract in Postoperative Pediatric Patients.

Purpose: Limited means exist to assess gastrointestinal activity in pediatric patients postoperatively. Recently, myoelectric gastrointestinal activity recorded by cutaneous patches has been shown in adult patients to be predictive of clinical return of gastrointestinal function postoperatively. The aim of this case series is to demonstrate the feasibility of this system in pediatric patients and to correlate myoelectric signals with return of bowel function clinically.