Single-step retrosynthesis prediction via multitask graph representation learning.

Inferring appropriate synthesis reaction (i.e., retrosynthesis) routes for newly designed molecules is vital.

Evolutionary analysis of a coupled epidemic-voluntary vaccination behavior model with immunity waning on complex networks.

Vaccination is the most effective method of preventing and controlling the transmission of infectious diseases within populations. However, the phenomenon of waning immunity can induce periodic fluctuations in epidemic spreading. This study proposes a coupled epidemic-vaccination dynamic model to analyze the influence of immunity waning on the epidemic spreading within the context of voluntary vaccination.

Two-dimensional ZIF-L derived dual Fe/FeN sites for synergistic efficient oxygen reduction in alkaline and acid media.

Fe-N-C catalysts have emerged as the most promising alternatives to commercial Pt/C catalysts for oxygen reduction reaction (ORR) due to their cost-effectiveness and favorable activity. Herein, a dual-site Fe/FeN-NC catalyst was synthesized via a green, in situ doping strategy using two-dimensional Fe-doped ZIF-L as a nitrogen-rich precursor. The catalyst integrated Fe nanoparticles (NPs) and FeN sites anchored on carbon nanotubes, intertwined with nitrogen-doped porous carbon nanosheets, achieving a high active site density and graphitisation.

Effectiveness of Nirsevimab Immunoprophylaxis Against Respiratory Syncytial Virus-related Outcomes in Hospital Care Settings: A Seasonal Cohort Study of Infants in Catalonia (Spain).

Background: In Catalonia, infants <6 months old were eligible to receive nirsevimab, a novel monoclonal antibody against respiratory syncytial virus (RSV). We aimed to analyze nirsevimab's effectiveness in hospital-related outcomes of the seasonal cohort (born during the RSV epidemic from October to January 2024) and compared them with the catch-up cohort (born from April to September 2023).

Methods: Retrospective cohort study of all infants born between October 1, 2023, and January 21, 2024, according to their immunization with nirsevimab (immunized and nonimmunized).

Optimizing the electronic synergy of atomically dispersed dual-metal sites for high-efficiency oxygen evolution/reduction reaction.

We reported an exogenous nitrogen-doped method to synthesize a bifunctional electrocatalyst with oxygen reduction and evolution reaction activity. This electrocatalyst displays excellent ORR ( = 0.9 V RHE) and OER (potential = 1.

Mitochondrial segmentation and function prediction in live-cell images with deep learning.

Mitochondrial morphology and function are intrinsically linked, indicating the opportunity to predict functions by analyzing morphological features in live-cell imaging. Herein, we introduce MoDL, a deep learning algorithm for mitochondrial image segmentation and function prediction. Trained on a dataset of 20,000 manually labeled mitochondria from super-resolution (SR) images, MoDL achieves superior segmentation accuracy, enabling comprehensive morphological analysis.

Polymer-Free and Dry Patterning of Wafer-Scale Two-Dimensional Semiconductors via van der Waals Delamination.

Two-dimensional (2D) semiconductors have attracted a considerable amount of interest as channel materials for future transistors. Patterning of 2D semiconductors is crucial for separating continuous monolayers into independent units. However, the state-of-the-art 2D patterning process is largely based on photolithography and high-energy plasma/RIE etching, leading to unavoidable residues and degraded device uniformity, which remains a critical challenge for the practical application of 2D electronics.

Exploring redox-active electrolytes to boost energy density of carbon-based supercapacitors.

To boost supercapacitor (SC) energy density, we introduced redox-active molecules into an aqueous HSO electrolyte. Using retrosynthetic analysis, we identified aminoquinones, specifically triaminochlorobenzoquinone (TACBQ), as promising candidates. Characterization via elemental analysis, Fourier Transform Infrared Spectrometer (FT-IR), nuclear magnetic resonance (NMR), and X-ray photoelectron spectroscopy (XPS) confirmed structure of TACBQ.

A Phase-Transition-Free Sodium Vanadium Phosphate Cathode via Medium-Entropy Engineering for Superior Sodium Ion Batteries.

NaV(PO), based on multi-electron reactions between V/V/V, is a promising cathode material for SIBs. However, its practical application is hampered by the inferior conductivity, large barrier of V/V, and stepwise phase transition. Herein, these issues are addressed by constructing a medium-entropy material (NaVTiAlCrMnNi(PO), ME-NVP) with strong ME─O bond and highly occupied Na2 sites.

Integration of ordered porous materials for targeted three-component gas separation.

Separation of multi-component mixtures in an energy-efficient manner has important practical impact in chemical industry but is highly challenging. Especially, targeted simultaneous removal of multiple impurities to purify the desired product in one-step separation process is an extremely difficult task. We introduced a pore integration strategy of modularizing ordered pore structures with specific functions for on-demand assembly to deal with complex multi-component separation systems, which are unattainable by each individual pore.

Proteomics-on-a-Chip - Microfluidics meets proteomics.

Proteomics provides an understanding of biological systems by enabling the detailed study of protein expression profiles, which is crucial for early disease diagnosis. Microfluidic-based proteomics enhances this field by integrating complex proteome analysis into compact and efficient systems. This review focuses on developing microfluidic chip structures for proteomics, covering on-chip sample pretreatment, protein extraction, purification, and identification in recent years.

Taming chimeras in coupled oscillators using soft actor-critic based reinforcement learning.

We propose a universal method based on deep reinforcement learning (specifically, soft actor-critic) to control the chimera state in the coupled oscillators. The policy for control is learned by maximizing the expectation of the cumulative reward in the reinforcement learning framework. With the aid of the local order parameter, we design a class of reward functions for controlling the chimera state, specifically confining the spatial position of coherent and incoherent domains to any desired lateral position of oscillators.

Functionally Graded Oxide Scale on (Hf,Zr,Ti)B Coating with Exceptional Ablation Resistance Induced by Unique Ti Dissolving.

Multicomponent Ti-containing ultra-high temperature ceramics (UHTCs) have emerged as more promising ablation-resistant materials than typical UHTCs for applications above 2000 °C. However, the underlying mechanism of Ti improving the ablation performance is still obscure. Here, (Hf,Zr,Ti)B coatings are fabricated by supersonic atmospheric plasma spraying, and the effects of Ti content on the ablation performance under an oxyacetylene flame are investigated.

One-Step Realization of Skeleton Editing, -Dinitromethyl Functionalization, and Zwitterionization in a Laser-Sensitive 1,3,4-Oxadiazole Energetic Molecule.

The single-atom skeletal editing technology is an efficient method for constructing molecular skeletons, which has broad coverage in synthetic chemistry. However, its potential in the preparation of energetic heterocyclic molecules is grossly underexplored. In this work, an unexpected one-step reaction for the synthesis of novel energetic molecules was discovered which combines single-atom skeletal editing, -dinitromethyl functionalization, and zwitterionization in one step.

formed CuSn alloy from multivariate metal-organic frameworks for tunable CO electroreduction.

A molecular ligand separation method based on multivariate metal-organic frameworks (MOF) is developed to precisely regulate CuSn alloy for tuning the selectivity of HCOOH and CO in CO reduction. With this method, the agglomeration and heterogeneous nucleations of metals are effectively inhibited during the electrochemical transformation of CuSn-MOFs into highly pure CuSn alloy. The low Sn content favors CO production, while the high Sn concentration facilitates HCOOH formation.

Enhanced Prediction of CO-Brine Interfacial Tension at Varying Temperature Using a Multibranch-Structure-Based Neural Network Approach.

Interfacial tension () between CO and brine depends on chemical components in multiphase systems, intricately evolving with a change in temperature. In this study, we developed a convolutional neural network with a multibranch structure (MBCNN), which, in combination with a compiled data set containing measurement data of 1716 samples from 13 available literature sources at wide temperature and pressure ranges (273.15-473.

Cross-Talk between NOK and EGFR: Juxtamembrane and Kinase domain interactions enhancing STAT3/5 signaling in breast cancer tumorigenesis.

Epidermal growth factor receptor (EGFR) plays an important role in the regulation of cell proliferation and migration [1]. It forms a homodimer or heterodimer with other ErbB receptor family members to activate downstream signaling. Emerging evidence indicates that the EGFR activity and downstream signaling are regulated by other proteins except its family members during tumorigenesis.

Comprehensive Analysis of Fecal Microbiome and Metabolomics Uncovered dl-Norvaline-Ameliorated Obesity-Associated Disorders in High-Fat Diet-Fed Obese Mice by Targeting the Gut Microbiota.

Norvaline is a nonproteinogenic amino acid and an important food ingredient supplement for healthy food. In this study, dl-norvaline administration reduced body weight by more than 40% and improved glucose metabolism and energy metabolism in obese mice induced by a high-fat diet (HFD). Combination analysis of microbiome and metabolomics showed that dl-norvaline supplementation regulated gut bacteria structure, such as increasing beneficial bacteria (, , , , , , , and ) and decreasing harmful bacteria (, , , , , and ) and modulated the metabolites involved in arachidonic acid metabolism, thus further promoting short-chain fatty acid production and improving gut barrier, thereby inflammatory responses and oxidative stress were ameliorated.

Recent Advances in Polymorphism of Organic Solar Cells.

As organic solar cells (OSCs) achieve notable advancements, a significant consensus has been highlighted that the device performance is intricately linked to the active layer morphology. With conjugated molecules being widely employed, intermolecular interactions exert substantial influence over the aggregation state and morphology formation, resulting in distinct molecular packing motifs, also known as polymorphism. This phenomenon is closely associated with processing conditions and exerts a profound impact on functional properties.

Modification of spore shells into probiotic carriers: selective loading and colonic delivery of and effective therapy of inflammatory bowel disease.

Inflammatory bowel disease (IBD) is a chronic inflammation with a high incidence rate. Many probiotics, including (), have shown promise in IBD treatment. The therapeutic effects of most probiotics are greatly decided by the available live cells in the disease lesion, which is compromised as they pass through the gastric juice and intestinal tract, resulting in a loss of activity.

Spillover of active oxygen intermediates of binary RuO/NbO nanowires for highly active and robust acidic oxygen evolution.

Over-oxidation of surface ruthenium active sites of RuO-based electrocatalysts leads to the formation of soluble high-valent Ru species and subsequent structural collapse of electrocatalysts, which results in their low stability for the acidic oxygen evolution reaction (OER). Herein, a binary RuO/NbO electrocatalyst with abundant and intimate interfaces has been rationally designed and synthesized to enhance its OER activity in acidic electrolyte, delivering a low overpotential of 179 mV at 10 mA cm, a small Tafel slope of 73 mV dec, and a stabilized catalytic durability over a period of 750 h. Extensive experiments have demonstrated that the spillover of active oxygen intermediates from RuO to NbO and the subsequent participation of lattice oxygen of NbO instead of RuO for the acidic OER suppressed the over-oxidation of surface ruthenium species and thereby improved the catalytic stability of the binary electrocatalysts.

Advances in Porous Structure Design for Enhanced Piezoelectric and Triboelectric Nanogenerators: A Comprehensive Review.

Porous structures offer several key advantages in energy harvesting, making them highly effective for enhancing the performance of piezoelectric and triboelectric nanogenerators (PENG and TENG). Their high surface area-to-volume ratio improves charge accumulation and electrostatic induction, which are critical for efficient energy conversion. Additionally, their lightweight and flexible nature allows for easy integration into wearable and flexible electronics.

Finely Tailored Conjugated Small Molecular Nanoparticles for Near-Infrared Biomedical Applications.

Near-infrared (NIR) phototheranostics (PTs) show higher tissue penetration depth, signal-to-noise ratio, and better biosafety than PTs in the ultraviolet and visible regions. However, their further advancement is severely hindered by poor performances and short-wavelength absorptions/emissions of PT agents. Among reported PT agents, conjugated small molecular nanoparticles (CSMNs) prepared from D-A-typed photoactive conjugated small molecules (CSMs) have greatly mediated this deadlock by their high photostability, distinct chemical structure, tunable absorption, intrinsic multifunctionality, and favorable biocompatibility, which endows CSMNs with more possibilities in biological applications.

High Energy Storage Under the Regulation of Polymer Phase Structure.

Dielectric nanocomposites have garnered significant interest owing to their potential applications in energy storage. However, achieving high energy density (U) and charge/discharge efficiency (η) remains a challenge in their fabrication. In this paper, core-shell structured BaTiO@Polyvinylpyrrolidone (BT@PVP) nanoparticles are prepared, and incorporated into a semi-crystalline polyvinylidene fluoride (PVDF) matrix.

Exploring the Effects of Ionic Liquid on the Toughness of Palm Leaf Manuscripts.

Palm leaf manuscripts, crafted from specially treated palm leaves, are invaluable historical documents. However, they degrade and tend to become brittle over time. To date, plant essential oils and glycerin are the used materials to improve the flexibility of palm leaf manuscripts, but the effective duration of these materials is short due to their volatility.