HiCLR: Knowledge-Induced Hierarchical Contrastive Learning with Retrosynthesis Prediction Yields a Reaction Foundation Model.

Reaction representation learning is of paramount importance for adopting deep-learning-based chemistry modeling to solve real-world tasks such as synthesis planning. Most prevailing models are prestrained by self-supervised objectives that rely solely on the chemical structure information. Since structurally similar reactions could possess entirely distinct properties (e.

ω-3 PUFAs Alleviate GJ-Cx43 Uncoupling Induced by Long-Term Isoflurane Exposure by Activating the Wnt/β-catenin Signaling Pathway in Astrocytes.

Isoflurane, a widely used anesthetic, has raised concerns due to its potential neurotoxic effects, including oxidative stress and astrocytic gap junction (GJ) dysfunction. This study investigates whether ω-3 polyunsaturated fatty acids (PUFAs), particularly docosahexaenoic acid (DHA) and eicosapentaenoic acid (EPA), can mitigate these effects by activating the Wnt/β-catenin signaling pathway. Using primary astrocytes, we found that long-term isoflurane exposure uncoupled GJ-Cx43, increased reactive oxygen species (ROS), and inhibited Wnt/β-catenin signaling.

Layer-Restacked 3D TiC Nanostructures with Efficient Photothermal Antibacterial Activities.

Multidrug-resistant bacterial infections have emerged as a global public health crisis due to antibiotic misuse. In this study, we develop a layer-restacked 3D TiC nanostructure utilizing ice-templating. This nanostructure exhibits outstanding hydrophilicity, biocompatibility, and stability, as well as enhanced absorption, extinction coefficient, and photothermal conversion efficiency.

Temperature-compensated acoustoelastic measurements of the stress in bolts.

Temperature is an important factor influencing the results of non-destructive acoustoelastic measurements of the internal stress in objects like bolts owing to its impact on the elastic modulus of the material. However, conventional methods that seek to obtain the temperature field of the measurement object independently suffer from high complexity and low accuracy. The present work addresses this issue by developing a method that eliminates the influence of temperature on the acoustoelastic measurements of stress in bolts based on the time interval between the head and coda waves of ultrasonic signals.

scGraphformer: unveiling cellular heterogeneity and interactions in scRNA-seq data using a scalable graph transformer network.

The precise classification of cell types from single-cell RNA sequencing (scRNA-seq) data is pivotal for dissecting cellular heterogeneity in biological research. Traditional graph neural network (GNN) models are constrained by reliance on predefined graphs, limiting the exploration of complex cell-to-cell relationships. We introduce scGraphformer, a transformer-based GNN that transcends these limitations by learning an all-encompassing cell-cell relational network directly from scRNA-seq data.

A Study on Miniaturized In-Situ Self-Calibrated Thermometers Based on Ga and Ga-Zn Fixed Points.

In order to ensure the reliability and accuracy of long-term temperature measurement where the thermometers are discommodious or even impossible to access for conventional periodical calibration, a study on miniaturized in-situ self-calibrated (MISSC) thermometers based on Ga and Ga-Zn fixed points was conducted using temperature scale transfer technology. One MISSC thermometer consists of three parts: the first is the fixed-points hardware, including a container with two cells separately filled with Ga and Ga-Zn; the second is the temperature sensing hardware, made of a Type T thermocouple; the third is the mini-power heating hardware, made of a film resistance. The measurement and calibration (M&C) system comprises a temperature measurement and data processing subsystem and a mini-power heating control subsystem.

Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites.

Annotating active sites in enzymes is crucial for advancing multiple fields including drug discovery, disease research, enzyme engineering, and synthetic biology. Despite the development of numerous automated annotation algorithms, a significant trade-off between speed and accuracy limits their large-scale practical applications. We introduce EasIFA, an enzyme active site annotation algorithm that fuses latent enzyme representations from the Protein Language Model and 3D structural encoder, and then aligns protein-level information with the knowledge of enzymatic reactions using a multi-modal cross-attention framework.

Retrosynthesis prediction with an iterative string editing model.

Retrosynthesis is a crucial task in drug discovery and organic synthesis, where artificial intelligence (AI) is increasingly employed to expedite the process. However, existing approaches employ token-by-token decoding methods to translate target molecule strings into corresponding precursors, exhibiting unsatisfactory performance and limited diversity. As chemical reactions typically induce local molecular changes, reactants and products often overlap significantly.

DNA response element-based smart drug delivery systems for precise drug release.

Smart drug delivery systems (DDSs) that respond to, interact with, or are actuated by biological signals or pathological abnormalities (, the tumor microenvironment) for controllable drug release are appealing therapeutic platforms for cancer treatment. Owing to their inherent self-assembled nature, nucleic acids have emerged as programmable materials for the development of multifunctional structures. In response to external environmental stimuli, DNA response elements can serve as switches to trigger conformational changes in DNA structures.

Long-term isoflurane anesthesia induces cognitive deficits via AQP4 depolarization mediated blunted glymphatic inflammatory proteins clearance.

Perioperative neurocognitive disorders (PND) refer to cognitive deterioration that occurs after surgery or anesthesia. Prolonged isoflurane exposure has potential neurotoxicity and induces PND, but the mechanism is unclear. The glymphatic system clears harmful metabolic waste from the brain.

Low-Data Drug Design with Few-Shot Generative Domain Adaptation.

Developing new drugs for emerging diseases, such as COVID-19, is crucial for promoting public health. In recent years, the application of artificial intelligence (AI) has significantly advanced drug discovery pipelines. Generative models, such as generative adversarial networks (GANs), exhibit the potential for discovering novel drug molecules by relying on a vast number of training samples.

NIR-dependent photothermal-photodynamic synergistic antibacterial mechanism for titanium carbide nanosheets intercalated and delaminated by tetramethylammonium hydroxide.

The infectious disease epidemics caused by pathogens are a serious and growing worldwide public health problem. More seriously, the multiple resistant bacteria extensively spread in hospitals or communities due to antibiotic abuse. In this paper, we fabricate two-dimensional TiC nanosheets with excellent biocompatibility and photothermal-photodynamic synergistic antibacterial activity against E.

Robust Flow Estimation Algorithm of Multichannel Ultrasonic Flowmeter Based on Random Sampling Least Squares.

The multi-path ultrasonic flowmeter is widely used in engineering practice, and the flow algorithm is important for its accuracy. The least-squares estimation method is simple and efficient and has good engineering application value. In practical applications, noises are inevitably introduced to the measurement process because of the flowmeter itself or flow-field interference.

Enhancement of astrocytic gap junctions Connexin43 coupling can improve long-term isoflurane anesthesia-mediated brain network abnormalities and cognitive impairment.

Aim: Astrocytes are connected by gap junctions Connexin43 (GJs-Cx43) forming an extensive intercellular network and maintain brain homeostasis. Perioperative neurocognitive disorder (PND) occurs frequently after anesthesia/surgery and worsens patient outcome, but the neural circuit mechanisms remain unclear. This study aimed to determine the effects of the GJs-Cx43-mediated astrocytic network on PND and ascertain the underlying neural circuit mechanism.

Summary of best evidence for enhanced recovery after surgery for patients undergoing lung cancer operations.

According to the cancer burden report released by the International Agency for Research on Cancer (IARC) in 2020, the mortality rate of lung cancer is 18%, ranking first in the world, and its morbidity and mortality rates are highest in China. Pneumonectomy is the preferred treatment for lung cancer patients, but surgery carries a significant risk of perioperative complications, which may affect the patient's functional recovery and quality of life. So, the rehabilitation of the large number of lung cancer patients in China requires greater attention.

Connexin 43 gap junction-mediated astrocytic network reconstruction attenuates isoflurane-induced cognitive dysfunction in mice.

Background: Postoperative cognitive dysfunction (POCD) is a common complication following anesthesia and surgery. General anesthetic isoflurane has potential neurotoxicity and induces cognitive impairments, but the exact mechanism remains unclear. Astrocytes form interconnected networks in the adult brain through gap junctions (GJs), which primarily comprise connexin 43 (Cx43), and play important roles in brain homeostasis and functions such as memory.

Suppressing vanadium dissolution of VO polyethylene glycol intercalation towards ultralong lifetime room/low-temperature zinc-ion batteries.

Zinc-ion batteries (ZIBs) are a main focus worldwide for their potential use in large-scale energy storage due to their abundant resources, environmental friendliness, and high safety. However, the cathode materials of ZIBs are limited, requiring a stable host structure and fast Zn channel diffusion. Here, we develop a strategy for the intercalation of polyethylene glycol (PEG) to facilitate Zn intercalation and to suppress the dissolution of vanadium in VO.

Ex Vivo and In Vivo Monitoring and Characterization of Thermal Lesions by High-Intensity Focused Ultrasound and Microwave Ablation Using Ultrasonic Nakagami Imaging.

The feasibility of ultrasonic Nakagami imaging to evaluate thermal lesions by high-intensity focused ultrasound and microwave ablation was explored in ex vivo and in vivo liver models. Dynamic changes of the ultrasonic Nakagami parameter in thermal lesions were calculated, and ultrasonic B-mode and Nakagami images were reconstructed simultaneously. The contrast-to-noise ratio (CNR) between thermal lesions and normal tissue was used to estimate the contrast resolution of the monitoring images.

In vivo monitoring of microwave ablation in a porcine model using ultrasonic differential attenuation coefficient intercept imaging.

In this study, the feasibility of using ultrasonic differential attenuation coefficient intercept (Δα) imaging to evaluate thermal lesions induced by microwave ablation (MWA) was explored using an in vivo porcine model. The attenuation coefficient intercept (Δα is estimated by subtracting an initial value of Δα images. Receiver operating characteristic (ROC) curves and the area under ROC curve (AUC) were employed to statistically assess the predictability of ultrasonic imaging.

Feasibility of Using Ultrasonic Nakagami Imaging for Monitoring Microwave-Induced Thermal Lesion in Ex Vivo Porcine Liver.

The feasibility of using ultrasonic Nakagami imaging to evaluate thermal lesions induced by microwave ablation (MWA) in ex vivo porcine liver was explored. Dynamic changes in echo amplitudes and Nakagami parameters in the region of the MWA-induced thermal lesion, as well as the contrast-to-noise ratio (CNR) between the MWA-induced thermal lesion and the surrounding normal tissue, were calculated simultaneously during the MWA procedure. After MWA exposure, a bright hyper-echoic region appeared in ultrasonic B-mode and Nakagami parameter images as an indicator of the thermal lesion.