How graph neural network interatomic potentials extrapolate: Role of the message-passing algorithm.

Graph neural network interatomic potentials (GNN-IPs) are gaining significant attention due to their capability of learning from large datasets. Specifically, universal interatomic potentials based on GNN, usually trained with crystalline geometries, often exhibit remarkable extrapolative behavior toward untrained domains, such as surfaces and amorphous configurations. However, the origin of this extrapolation capability is not well understood.

White matter hyperintensities and cholinergic degeneration as Lewy body disease.

Objective: Although basal forebrain (BF) cholinergic degeneration and white matter hyperintensities (WMHs) are important in neurodegeneration in Alzheimer's disease (AD) and dementia with Lewy bodies (DLB), their relationships with dopaminergic degeneration and clinical manifestations remain unclear.

Methods: A total of 407 patients with cognitive impairment meeting the diagnostic criteria for AD, DLB, or both (AD+DLB) were assessed. All participants underwent 3T MRI, dopamine transporter (DAT) positron emission tomography, neuropsychological tests, and assessments for parkinsonism, cognitive fluctuation, visual hallucination, and rapid eye movement sleep behavior disorder (RBD).

Association of Striatal Dopamine Depletion and Brain Metabolism Changes With Motor and Cognitive Deficits in Patients With Parkinson Disease.

Background And Objectives: Parkinson disease (PD) shows degeneration of dopaminergic neurons in the substantia nigra and characteristic changes in brain metabolism. However, how they correlated and affect motor and cognitive dysfunction in PD has not yet been well elucidated.

Methods: In this single-site cross-sectional study, we enrolled patients with PD who underwent -(3-[F]fluoropropyl)-2β-carbomethoxy-3β-(4-iodophenyl)nortropane (F-FP-CIT) PET, F-fluorodeoxyglucose (F-FDG) PET, the Movement Disorder Society-sponsored Unified PD Rating Scale examination, and detailed neuropsychological testing.

Optimal control strategies for energy storage systems for HUB substation considering multiple distribution networks.

With the global consensus to achieve carbon neutral goals, power systems are experiencing a rapid increase in renewable energy sources and energy storage systems (ESS). Especially, recent development of hub substations (HS/S) equipped with ESS, applicable for resolving site constraints if implemented as mobile transformers, is expanding the development of ESS-equipped facilities. However, these units require centralized control strategies considering variability within integrated networks.

Parkinson's disease with hyposmia and dysautonomia: does it represent a distinct subtype?

Background And Purpose: Olfactory dysfunction or dysautonomia is one of the earliest prodromal nonmotor symptoms of Parkinson's disease (PD). We aimed to investigate whether PD patients with dysautonomia and hyposmia at the de novo stage present different prognoses regarding PD dementia (PDD) conversion, motor complication development, and change in levodopa-equivalent doses (LED).

Methods: In this retrograde cohort study, we included 105 patients with newly diagnosed PD patients who underwent cross-cultural smell identification test (CC-SIT), autonomic function tests (AFT), and dopamine transporter (DAT) scan at the de novo stage.

Alteration of medial temporal lobe metabolism related to Alzheimer's disease and dementia with lewy bodies.

Background: Association of medial temporal lobe (MTL) metabolism with Alzheimer's disease (AD) and dementia with Lewy bodies (DLB) has not been evaluated considering their mixed disease (MD).

Methods: 131 patients with AD, 133 with DLB, 122 with MD, and 28 normal controls (NCs) underwent neuropsychological tests, assessments for parkinsonism, cognitive fluctuation (CF), and visual hallucinations (VH), and F-fluorodeoxyglucose PET to quantify MTL metabolism in the amygdala, hippocampus, and entorhinal cortex. The effects of AD and DLB on MTL metabolism were evaluated using general linear models (GLMs).

Local Structures of Ex-Solved Nanoparticles Identified by Machine-Learned Potentials.

In this study, we identify the local structures of ex-solved nanoparticles using machine-learned potentials (MLPs). We develop a method for training machine-learned potentials by sampling local structures of heterointerface configurations as a training set with its efficacy tested on the Ni/MgO system, illustrating that the error in interface energy is only 0.004 eV/Å.

Dopamine transporter positron emission tomography in patients with Alzheimer's disease with Lewy body disease features.

In 36 normal controls (NC), 37 patients with Alzheimer's disease (AD) without parkinsonism (AD), 31 AD with parkinsonism (AD), and 40 AD with dementia with Lewy bodies (AD), dual-phase dopamine transporter (DAT) positron emission tomography (PET) were performed to evaluate the diagnostic performance of DAT and early-to-delayed uptake ratios (E/Ds) in the anterior caudate (AC), posterior caudate (PC), anterior putamen (AP), posterior putamen (PP), and substantia nigra (SN) to differentiate AD/AD from NC, and their effects on parkinsonism and cognition. DAT-SN and E/D-PP showed higher accuracies to differentiate AD/AD from NC than DAT-PP. Among AD patients, lower DAT in the putamen and PC and higher E/Ds in the striatum were associated with severe parkinsonism, while higher E/Ds in the putamen, PC, and SN were associated with executive dysfunction.

Critical role of electrons in the short lifetime of blue OLEDs.

Designing robust blue organic light-emitting diodes is a long-standing challenge in the display industry. The highly energetic states of blue emitters cause various degradation paths, leading to collective luminance drops in a competitive manner. However, a key mechanism of the operational degradation of organic light-emitting diodes has yet to be elucidated.

Stability and Equilibrium Structures of Unknown Ternary Metal Oxides Explored by Machine-Learned Potentials.

Ternary metal oxides are crucial components in a wide range of applications and have been extensively cataloged in experimental materials databases. However, there still exist cation combinations with unknown stability and structures of their compounds in oxide forms. In this study, we employ extensive crystal structure prediction methods, accelerated by machine-learned potentials, to investigate these untapped chemical spaces.

Association of Neuropsychiatric Symptom Profiles With Cognitive Decline in Patients With Parkinson Disease and Mild Cognitive Impairment.

Background And Objectives: Neuropsychiatric symptoms (NPS) are closely associated with cognitive decline in patients with Parkinson disease (PD). We investigated which profiles of NPS are associated with the risk of dementia in PD with mild cognitive impairment (PD-MCI).

Methods: We retrospectively assessed 338 patients with PD-MCI from a single tertiary hospital, who underwent neuropsychological tests and a neuropsychiatric inventory (NPI) questionnaire.

Striatal dopamine transporter uptake, parkinsonism and cognition in Alzheimer's disease.

Background And Purpose: The correlates of motor parkinsonism in Alzheimer's disease (AD) remain controversial. The effects of nigrostriatal dopaminergic degeneration on parkinsonism and cognition in biomarker-validated patients with AD were evaluated.

Methods: This study recruited 116 patients with AD who underwent dual-phase F-N-(3-fluoropropyl)-2β-carbon ethoxy-3β-(4-iodophenyl) nortropane positron emission tomography, F-florbetaben positron emission tomography, 3 T brain magnetic resonance imaging, and Unified Parkinson's Disease Rating Scale (UPDRS) and neuropsychological tests.

Neuropsychological Comparison of Patients With Alzheimer's Disease and Dementia With Lewy Bodies.

Background And Purpose: This study aimed to determine the neuropsychological differences between patients with early-stage Alzheimer's disease (AD) and dementia with Lewy bodies (DLB) with a Clinical Dementia Rating (CDR) score of ≤1.

Methods: We examined 168 patients with AD (126 with CDR score=0.5, 42 with CDR score=1) and 169 patients with DLB (104 with CDR score=0.

Improving the quality of ultrasound images acquired using a therapeutic transducer.

To enhance the effectiveness and safety of focused ultrasound (FUS) therapy, ultrasound image-based guidance and treatment monitoring are crucial. However, the use of FUS transducers for both therapy and imaging is impractical due to their low spatial resolution, signal-to-noise ratio (SNR), and contrast-to-noise ratio (CNR). To address this issue, we propose a new method that significantly improve the quality of images obtained by a FUS transducer.

Exploring Subtypes of Repetitive Behavior in Children with Autism Through Functional Analysis and Wearable Technology: a Pilot Biobehavioral Assessment.

Objectives: Prior research has established assessment methodologies, such as functional analysis to identify specific contexts in which restricted and repetitive behavior (RRB) occurs, and measures of heart rate variability (HRV) to index the level of autonomic arousal in individuals with autism spectrum disorder (ASD). Yet, a gap remains in integrating multiple assessment methodologies to examine the complex underlying mechanisms of RRB. This study piloted a multi-disciplinary approach to assess both the functional behavioral and neurophysiological factors that may underlie occurrences of RRB.

Therapeutic Potential of Chungsangboha-tang for the Treatment of Asthma: A Review of Preclinical and Clinical Studies.

In traditional Korean medicine, Chungsangboha-tang (CSBHT) and its modified forms are used to treat various respiratory disorders, including asthma. This study aimed to identify research trends, clarify the effectiveness of CSBHT and related prescriptions, and lay a foundation for future research. We conducted a literature review using PubMed, Embase, Google Scholar, Oriental Medicine Advanced Searching Integrated System, National Digital Science Links, Korean Medical Database, Wanfang Data, and Chinese National Knowledge Infrastructure databases.

Circularly Polarized Light Can Override and Amplify Asymmetry in Supramolecular Helices.

Circularly polarized light (CPL) is an inherently chiral entity and is considered one of the possible deterministic signals that led to the evolution of homochirality. While accumulating examples indicate that chirality beyond the molecular level can be induced by CPL, not much is yet known about circumstances where the spin angular momentum of light competes with existing molecular chiral information during the chirality induction and amplification processes. Here we present a light-triggered supramolecular polymerization system where chiral information can both be transmitted and nonlinearly amplified in a "sergeants-and-soldiers" manner.

First-Principles Calculations of Luminescence Spectra of Real-Scale Quantum Dots.

The luminescence line shape is an important feature of semiconductor quantum dots (QDs) and affects performance in various optical applications. Here, we report a first-principles method to predict the luminescence spectrum of thousands of atom QDs. In our approach, neural network potential calculations are combined with density functional theory calculations to describe exciton-phonon coupling (EPC).

Identification of Active Sites for CO Reduction on Graphene-Supported Single-Atom Catalysts.

Transition metal- and nitrogen-codoped graphene (referred to as M-N-G, where M is a transition metal) has emerged as an important type of single-atom catalysts with high selectivities and activities for electrochemical CO reduction (CO R) to CO. However, despite extensive previous studies on the catalytic origin, the active site in M-N-G catalysts remains puzzling. In this study, density functional theory calculations and computational hydrogen electrode model is used to investigate CO R reaction energies on Zn-N-G, which exhibits outstanding catalytic performance, and to examine kinetic barriers of reduction reactions by using the climbing image nudged elastic band method.

Effectiveness of synthetic aperture focusing and coherence factor weighting for intravascular ultrasound imaging.

Synthetic aperture focusing (SAF) and coherence factor weighting (CFW) have been used to improve the lateral resolution of ultrasound images. Although the two methods are effective for array-based ultrasound imaging, many researchers have also employed the methods for single-element-based imaging including intravascular ultrasound (IVUS) imaging. For single-element-based imaging, CFW is generally calculated from the scanlines obtained by SAF and applied to the scanline obtained after coherent summation of the SAF delayed scanlines, which is called a SAF-CFW method.

Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials.

The design of stable organic light-emitting diode materials is the key to long lifetime displays under various stressful conditions. Elucidating the degradation mechanism of the materials at the molecular level provides useful information for securing high stability. Previous works based on experiments or computations disclosed only a part of the whole degradation process.

Adatom Doping of Transition Metals in ReSe Nanosheets for Enhanced Electrocatalytic Hydrogen Evolution Reaction.

Two-dimensional Re dichalcogenide nanostructures are promising electrocatalysts for the hydrogen evolution reaction (HER). Herein, we report the adatom doping of various transition metals (TM = Mn, Fe, Co, Ni, and Cu) in ReSe nanosheets synthesized using a solvothermal reaction. As the atomic number of TM increases from Mn to Cu, the adatoms on Re sites become more favored over the substitution.

Fundamental Limit of the Emission Linewidths of Quantum Dots: An Ab Initio Study of CdSe Nanocrystals.

The emission linewidth of a semiconducting nanocrystal (NC) significantly affects its performance in light-emitting applications, but its fundamental limit is still elusive. Herein, we analyze the exciton-phonon coupling (EPC) from Huang-Rhys (HR) factors using ab initio calculations and compute emission line shapes of CdSe NCs. When surface traps are absent, acoustic modes are found to dominate EPC.