Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach.

Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led to a proliferation of machine learning tools designed for this purpose. However, earlier studies have focused primarily on obtaining normalized IR spectra, which limits their potential for a comprehensive analysis of molecular behavior in the IR range. For instance, to fully understand and predict the optical properties, such as the transparency characteristics, it is necessary to predict the molar absorptivity IR spectra instead.

Enablers and barriers to primary health care access for Indigenous adolescents: a systematic review and meta-aggregation of studies across Australia, Canada, New Zealand, and USA.

Background: Indigenous adolescents access primary health care services at lower rates, despite their greater health needs and experience of disadvantage. This systematic review identifies the enablers and barriers to primary health care access for Indigenous adolescents to inform service and policy improvements.

Methods: We systematically searched databases for publications reporting enablers or barriers to primary health care access for Indigenous adolescents from the perspective of adolescents, their parents and health care providers, and included studies focused on Indigenous adolescents aged 10-24 years from Australia, Canada, New Zealand, and United States of America.

Recent advances in the SISSO method and their implementation in the SISSO++ code.

Accurate and explainable artificial-intelligence (AI) models are promising tools for accelerating the discovery of new materials. Recently, symbolic regression has become an increasingly popular tool for explainable AI because it yields models that are relatively simple analytical descriptions of target properties. Due to its deterministic nature, the sure-independence screening and sparsifying operator (SISSO) method is a particularly promising approach for this application.

Anharmonicity in Thermal Insulators: An Analysis from First Principles.

The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this Letter, we classify 465 experimentally known materials with respect to their anharmonicity and perform fully anharmonic ab initio Green-Kubo calculations for 58 of them, finding 28 thermal insulators with κ<10  W/mK including 6 with ultralow κ≲1  W/mK.

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.

Symbolic regression identifies nonlinear, analytical expressions relating materials properties and key physical parameters. However, the pool of expressions grows rapidly with complexity, compromising its efficiency. We tackle this challenge hierarchically: identified expressions are used as inputs for further obtaining more complex expressions.

Durvalumab with platinum-pemetrexed for unresectable pleural mesothelioma: survival, genomic and immunologic analyses from the phase 2 PrE0505 trial.

Mesothelioma is a rare and fatal cancer with limited therapeutic options until the recent approval of combination immune checkpoint blockade. Here we report the results of the phase 2 PrE0505 trial ( NCT02899195 ) of the anti-PD-L1 antibody durvalumab plus platinum-pemetrexed chemotherapy for 55 patients with previously untreated, unresectable pleural mesothelioma. The primary endpoint was overall survival compared to historical control with cisplatin and pemetrexed chemotherapy; secondary and exploratory endpoints included safety, progression-free survival and biomarkers of response.

OPTIMADE, an API for exchanging materials data.

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages.

Outcome of neoadjuvant treatment for pancreatic cancer in elderly patients: comparative, observational cohort study.

Background: Use of neoadjuvant therapy for elderly patients with pancreatic cancer has been debatable. With FOLFIRINOX (folinic acid, 5-fluorouracil, irinotecan, oxaliplatin) or gemcitabine plus nab-paclitaxel (GnP) showing tremendous effects in improving the overall survival of patients with borderline resectable and locally advanced pancreatic cancer, there is no definitive consensus regarding the use of this regimen in the elderly.

Methods: This study evaluated the eligibility of elderly patients with borderline resectable or locally advanced pancreatic cancer for neoadjuvant therapy.

Enablers and barriers to primary healthcare for Aboriginal and Torres Strait Islander adolescents: study protocol for participatory mixed-methods research that builds on WHO global standards.

Introduction: One-third of Australia's Aboriginal and Torres Strait Islander population are adolescents. Recent data highlight their health needs are substantial and poorly met by existing services. To design effective models of primary healthcare, we need to understand the enablers and barriers to care for Aboriginal and Torres Strait Islander adolescents, the focus of this study.

Guiding the rational design of patient-centred drug trials in Cystic Fibrosis: A Delphi study.

Background: Making trials more patient-centred improves recruitment and retention, patient satisfaction and makes research accessible to a more representative population. We aimed to understand the factors that influence participation and engagement in clinical trials in cystic fibrosis (CF) trials to guide the rational design and delivery of patient-centred trials.

Methods: We used a Delphi process, supported by extensive literature review and 3 workshops, to determine which factors stakeholders think exert significant influence in participation and engagement in CF trials.

Modeling optical coupling of plasmons and inhomogeneously broadened emitters.

Optically coupling quantum emitters to nanoparticles provides the foundation for many plasmonic applications. Including quantum mechanical effects within the calculations can be crucial for designing new devices, but classical approximations are sometimes sufficient. Comprehending how the classical and quantum mechanical descriptions of quantum emitters alter their calculated optical response will lead to a better understanding of how to design devices.

Comparative Metabolomics and Transcriptomics Reveal Multiple Pathways Associated with Polymyxin Killing in Pseudomonas aeruginosa.

Polymyxins are a last-line therapy against multidrug-resistant Pseudomonas aeruginosa; however, resistance to polymyxins has been increasingly reported. Therefore, understanding the mechanisms of polymyxin activity and resistance is crucial for preserving their clinical usefulness. This study employed comparative metabolomics and transcriptomics to investigate the responses of polymyxin-susceptible P.

Natural History and Factors Associated with Overall Survival in Stage IV ALK-Rearranged Non-Small Cell Lung Cancer.

Introduction: Clinical variables describing the natural history and longitudinal therapy outcomes of stage IV anaplastic lymphoma kinase gene rearrangement positive (ALK-positive) NSCLC and their relationship with long-term overall survival (OS) have not previously been described in detail.

Methods: Patients with stage IV NSCLC treated with an ALK inhibitor at the University of Colorado Cancer Center from 2009 through November 2017 were identified retrospectively. OS curves were constructed by using Kaplan-Meier methods.

Intraocular lens calculation adjustment after laser refractive surgery using Scheimpflug imaging.

Purpose: To test a new method of intraocular lens (IOL) calculation after corneal refractive surgery using Scheimpflug imaging (Pentacam HR) and partial coherence interferometry (PCI) (IOLMaster) that does not require historical data; that is, the Schuster/Schanzlin-Thomas-Purcell (SToP) IOL calculator.

Setting: Shiley Eye Center, San Diego, California, and Walter Reed National Military Medical Center, Bethesda, Maryland, USA.

Design: Retrospective data analysis and validation study.

Mapping of amino acid substitutions conferring herbicide resistance in wheat glutathione transferase.

We have used design of experiments (DOE) and systematic variance to efficiently explore glutathione transferase substrate specificities caused by amino acid substitutions. Amino acid substitutions selected using phylogenetic analysis were synthetically combined using a DOE design to create an information-rich set of gene variants, termed infologs. We used machine learning to identify and quantify protein sequence-function relationships against 14 different substrates.

Metaanalysis of survival, complications, and imaging response following chemotherapy-based transarterial therapy in patients with unresectable intrahepatic cholangiocarcinoma.

Purpose: Unresectable intrahepatic cholangiocarcinoma represents a devastating illness with poor outcomes when treated with standard systemic therapies. Several smaller nonrandomized outcomes studies have been reported for such patients undergoing transarterial therapies. A metaanalysis was performed to assess primary clinical and imaging outcomes, as well as complication rates, following transarterial interventions in this patient population.

Easily reducible materials from the reactions of diselenopheno[3,2-b:2',3'-d]pyrrole and dithieno[3,2-b:2',3'-d]pyrrole with tetracyanoethylene.

A new core, 4H-diselenopheno[3,2-b:2',3'-d]pyrrole (DSP), was reacted with tetracyanoethylene, and three products, mono-tricyanovinyl, bis-tricyanovinyl, and quinoidal, were isolated and compared with the respective 4H-dithieno[3,2-b:2',3'-d]pyrrole (DTP) derivatives using cyclic voltammetry, UV-vis absorption, and differential scanning calorimetry analyses. Organic field-effect transistors were fabricated using solution-processed films, and only one derivative, bis-tricyanovinyl-DSP, exhibited transistor behavior with μ(e) reaching 8.7 × 10(-4) cm(2)/V·s.

Epithelial healing and visual outcomes of patients using omega-3 oral nutritional supplements before and after photorefractive keratectomy: a pilot study.

Purpose: To investigate the effect of omega-3 oral nutritional supplementation on corneal reepithelialization, visual acuity, and tear stability after photorefractive keratectomy (PRK).

Methods: This is a prospective, randomized, single-blinded controlled therapeutic trial using omega-3 oral nutritional supplements (TheraTears Nutrition for Dry Eyes; Advanced Vision Research-Akorn, Ann Arbor, MI) conducted at our center. Eighteen healthy patients with refractive error between -1 and -8 diopters were recruited and had bilateral PRK.

Presumed case of "stiff-horse syndrome" caused by decreased gamma-aminobutyric acid (GABA) production in an American Paint mare.

Glutamic acid decarboxylase (GAD) converts glutamic acid into the inhibitory neurotransmitter γ-aminobutyric acid (GABA). Increased serum GAD (auto) antibody concentrations were found in a mare with increased postural musculature tone resulting in stiffness and recumbence. The mare was treated with dexamethasone which resulted in resolution of clinical signs and decreased GAD antibody concentrations.

Comparison of bursting pressure after scleral tunnel incision sealed with sutures or an adherent ocular bandage in human globes.

Objective: To evaluate the efficiency of a hydrogel adherent ocular bandage for sealing of scleral tunnel incisions in human eye globes.

Methods: A 4-mm scleral tunnel incision was made in each of 10 globes and bursting pressure was measured using the Seidel test to check for wound leakage. Globes were sealed using either two interrupted 10-0 nylon sutures (n = 5) or an adherent ocular bandage in the form of polyethylene glycol hydrogel (n = 5).

The optical trapping dumbbell assay for nonprocessive motors or motors that turn around filaments.

In vitro motility assays enabled the analysis of coupling between ATP hydrolysis and movement of myosin along actin filaments or kinesin along microtubules. Single-molecule assays using laser trapping have been used to obtain more detailed information about kinesins, myosins, and processive DNA enzymes. The combination of in vitro motility assays with laser-trap measurements has revealed detailed dynamic structural changes associated with the ATPase cycle.