Crystal Composition Transformer: Self-Learning Neural Language Model for Generative and Tinkering Design of Materials.

Self-supervised neural language models have recently achieved unprecedented success from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here a Blank-filling Language Model for Materials (BLMM) Crystal Transformer is proposed, a neural network-based probabilistic generative model for generative and tinkering design of inorganic materials. The model is built on the blank-filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7% charge neutrality and 84.8% balanced electronegativity, which are more than four and eight times higher compared to a pseudo-random sampling baseline. The probabilistic generation process of BLMM allows it to recommend materials tinkering operations based on learned materials chemistry, which makes it useful for materials doping. The model is applied to discover a set of new materials as validated using the Density Functional Theory (DFT) calculations. This work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app for tinkering materials design has been developed and can be accessed freely at www.materialsatlas.org/blmtinker.

MEDLINE citation tool accuracy: an analysis in two platforms.

Background: Libraries provide access to databases with auto-cite features embedded into the services; however, the accuracy of these auto-cite buttons is not very high in humanities and social sciences databases. Case Presentation: This case compares two biomedical databases, Ovid MEDLINE and PubMed, to see if either is reliable enough to confidently recommend to students for use when writing papers. A total of 60 citations were assessed, 30 citations from each citation generator, based on the top 30 articles in PubMed from 2010 to 2020. Conclusions: Error rates were higher in Ovid MEDLINE than PubMed but neither database platform provided error-free references. The auto-cite tools were not reliable. Zero of the 60 citations examined were 100% correct. Librarians should continue to advise students not to rely solely upon citation generators in these biomedical databases.

Learning a Memory-Enhanced Multi-Stage Goal-Driven Network for Egocentric Trajectory Prediction.

We propose a memory-enhanced multi-stage goal-driven network (ME-MGNet) for egocentric trajectory prediction in dynamic scenes. Our key idea is to build a scene layout memory inspired by human perception in order to transfer knowledge from prior experiences to the current scenario in a top-down manner. Specifically, given a test scene, we first perform scene-level matching based on our scene layout memory to retrieve trajectories from visually similar scenes in the training data. This is followed by trajectory-level matching and memory filtering to obtain a set of goal features. In addition, a multi-stage goal generator takes these goal features and uses a backward decoder to produce several stage goals. Finally, we integrate the above steps into a conditional autoencoder and a forward decoder to produce trajectory prediction results. Experiments on three public datasets, JAAD, PIE, and KITTI, and a new egocentric trajectory prediction dataset, Fuzhou DashCam (FZDC), validate the efficacy of the proposed method.

Ablation Parameters Predicting Pulmonary Vein Reconnection after Very High-Power Short-Duration Pulmonary Vein Isolation.

BACKGROUND: Recurrences due to discontinuity in ablation lines are substantial after pulmonary vein isolation (PVI) with radiofrequency ablation for atrial fibrillation. Data are scarce regarding the durability predictors for very high-power short-duration (vHPSD, 90 W/4 s) ablation. METHODS: A total of 20 patients were enrolled, who underwent 90 W PVI and a mandatory remapping procedure at 3 months. First-pass isolation (FPI) gaps, and acute pulmonary vein reconnection (PVR) sites were identified at the index procedure; and chronic PVR sites were identified at the repeated procedure. We analyzed parameters of ablation points (n = 1357), and evaluated their roles in predicting a composite endpoint of FPI gaps, acute and chronic PVR. RESULTS: In total, 45 initial ablation points corresponding to gaps in the ablation lines were analyzed. Parameters associated with gaps were interlesion distance (ILD), baseline generator impedance, mean current, total charge, and loss of catheter-tissue contact. The optimal ILD cut-off for predicting gaps was 3.5 mm anteriorly, and 4 mm posteriorly. CONCLUSIONS: Biophysical characteristics dependent on generator impedance could affect the efficacy of vHPSD PVI. The use of smaller ILDs is required for effective and durable PVI with vHPSD compared to the consensus targets with lower power ablation, and lower ILDs for anterior applications seem necessary compared to posterior points.

Enhanced grid integration through advanced predictive control of a permanent magnet synchronous generator - Superconducting magnetic energy storage wind energy system.

In this study, the use of an Unscented Kalman Filter as an indicator in predictive current control (PCC) for a wind energy conversion system (WECS) that employs a permanent magnetic synchronous generator (PMSG) and a superconducting magnetic energy storage (SMES) system connected to the main power grid is presented. The suggested UKF indication in the hybrid WECS-SMES arrangement is in charge of estimating vital metrics such as stator currents, electromagnetic torque, rotor angle, and rotor angular speed. To optimize control strategies, PCCs use these projected properties rather than direct observations. To control the unpredictable wind energy's nature, SMES must be regulated to minimize fluctuations in the DC-link voltage and power output to the main grid. Fractional order-PI (FOPI) controllers are used in a novel control structure for the SMES system to regulate the output power and DC-link voltage. An artificial bee colony optimization approach is employed to optimize the FOPI controllers. Three commonly utilized indicators, including sliding-mode, EKF, and Luenberger, were evaluated using "MATLAB" to evaluate the performance of the UKF estimate. Assessment criteria such as mean absolute percentage error and root mean squared error were used to gauge the accuracy of the estimates. Simulation findings showed the efficiency of fractional order-PI controllers for SMES and the proposed UKF indication for predictive current control, especially in the presence of measurement noise and over a variety of wind speeds. An improvement in estimation accuracy of up to 99.9 % was demonstrated by the UKF indicator. Moreover, the stability of the suggested UKF-based PCC control for the hybrid WECS-SMES combination was confirmed using Lyapunov stability criteria."

Fuzzy-PID controller based sliding-mode for suppressing low frequency oscillations of the synchronous generator.

A novel intelligent stabilizer is designed to address the issue of low-frequency electromechanical oscillations in a synchronous generator in this article. This stabilizer incorporates three controllers: a three-level sliding mode controller, a fuzzy logic controller, and a proportional-integral-derivative (PID) controller enhanced through genetic algorithm optimization. The discontinuous segments of the first two levels of the sliding mode controller are substituted with fuzzy-PID links, utilizing error and its rate of change to adjust stabilizer parameters. The discontinuous portion of the third level is replaced by a saturation function to constrain current within permissible limits. The advantage of this proposed controller is that it integrates the benefits of the three constituent controllers and is capable of handling a wide range of disturbances. Additionally, thanks to the fuzzy engine, which considers error variations, there is no longer a need to calculate the error derivative, which could amplify measurement noise. The proposed stabilizer is compared to available literature results. As a result, the proposed stabilizer exhibits an undershoot of -0.003, an overshoot of 0.001, a response time of 0.01s, high robustness for parameter variations ranging from 0.5 to 4 times the nominal value, and very rapid suppression of oscillations compared to other controllers.

109Pd/109mAg in-vivo generator in the form of nanoparticles for combined ß- - Auger electron therapy of hepatocellular carcinoma.

BACKGROUND: Convenient therapeutic protocols for hepatocellular carcinoma (HCC) are often ineffective due to late diagnosis and high tumor heterogeneity, leading to poor long-term outcomes. However, recently performed studies suggest that using nanostructures in liver cancer treatment may improve therapeutic effects. Inorganic nanoparticles represent a unique material that tend to accumulate in the liver when introduced in-vivo. Typically, this is a major drawback that prevents the therapeutic use of nanoparticles in medicine. However, in HCC tumours, this may be advantageous because nanoparticles may accumulate in the target organ, where the leaky vasculature of HCC causes their accumulation in tumour cells via the EPR effect. On the other hand, recent studies have shown that combining low- and high-LET radiation emitted from the same radionuclide, such as 161Tb, can increase the effectiveness of radionuclide therapy. Therefore, to improve the efficacy of radionuclide therapy for hepatocellular carcinoma, we suggest utilizing radioactive palladium nanoparticles in the form of 109Pd/109mAg in-vivo generator that simultaneously emits ß- particles and Auger electrons. RESULTS: Palladium nanoparticles with a size of 5 nm were synthesized using 109Pd produced through neutron irradiation of natural palladium or enriched 108Pd. Unlike the 109Pd-cyclam complex, where the daughter radionuclide diffuses away from the molecules, 109mAg remains within the nanoparticles after the decay of 109Pd. In vitro cell studies using radioactive 109Pd nanoparticles revealed that the nanoparticles accumulated inside cells, reaching around 50% total uptake. The 109Pd-PEG nanoparticles exhibited high cytotoxicity, even at low levels of radioactivity (6.25 MBq/mL), resulting in almost complete cell death at 25 MBq/mL. This cytotoxic effect was significantly greater than that of PdNPs labeled with ß- (131I) and Auger electron emitters (125I). The metabolic viability of HCC cells was found to be correlated with cell DNA DSBs. Also, successful radioconjugate anticancer activity was observed in three-dimensional tumor spheroids, resulting in a significant treatment response. CONCLUSION: The results indicate that nanoparticles labeled with 109Pd can be effectively used for combined ß- - Auger electron-targeted radionuclide therapy of HCC. Due to the decay of both components (ß- and Auger electrons), the 109Pd/109mAg in-vivo generator presents a unique potential in this field.

Lead-212/Bismuth-212 In Vivo Generator Based on Ultrasmall Silver Telluride Nanoparticles.

Radionuclide therapy employing alpha emitters holds great potential for personalized cancer treatment. However, certain challenges remain when designing alpha radiopharmaceuticals, including the lack of stability of used radioconjugates due to nuclear decay events. In this work, ultrasmall silver telluride nanoparticles with a core diameter of 2.1 nm were prepared and radiolabeled with lead-212 using a chelator-free method with a radiolabeling efficiency of 75%. The results from the in vitro radiochemical stability assay indicated a very high retention of bismuth-212 despite the internal conversion effects originating from the decay of 212Pb. To further evaluate the potential of the nanoparticles, they were radiolabeled with indium-111, and their cell uptake and subcellular distribution were determined in 2D U87 cells, showing accumulation in the nucleus. Although not intentional, it was observed that the indium-111-radiolabeled nanoparticles induced efficient tumor cell killing, which was attributed to the Auger electrons emitted by indium-111. Combining the results obtained in this work with other favorable properties such as fast renal clearance and the possibility to attach targeting vectors on the surface of the nanoparticles, all well-known from the literature, these ultra-small silver telluride nanoparticles provide exciting opportunities for the design of theragnostic radiopharmaceuticals.

Elastomeric Ionic Hydrogel-Based Flexible Moisture-Electric Generator for Next-Generation Wearable Electronics.

Rapid consumption of traditional energy resources creates utmost research interest in developing self-sufficient electrical devices to progress next-generation electronics to a level up. To address the global energy crisis, moisture-electric generators (MEGs) are proving to be an emerging technology in this field, capable of powering wearable electronics by harvesting energy from abundantly available ambient moisture without any requirement for external/additional energy. Recent advances in MEGs generally utilize an inorganic, metal, or petroleum-based polymeric material as an active material, which may produce sufficient current but lacks the flexibility and stretchability required for wearable electronics. Herein, we prepared an elastomer-based ionic hydrogel as an active material, and an MEG was fabricated by placing the ionic hydrogel on a PET sheet with two copper tapes on both sides of the hydrogel. The preparation of the hydrogel was thoroughly optimized and characterized in terms of spectroscopic analysis, swelling, water retention, and mechanical and rheological studies. The highly stretchable (350%) fabricated MEG is capable of producing a short-circuit current (JSC) of 16.1 µA/cm2, an open-circuit voltage (VOC) of 0.24 V, and a power density of 3.86 µW/cm2. The synergistic effect of the ion concentration gradient and the redox reaction on electrodes can be considered MEG's working principle. Apart from the current generation, this device is also used as a self-powered electronic sensor to monitor different physical activities by measuring breathing patterns. This prepared device is also capable of sensing the proximity of a hand. Therefore, our low-cost, easily fabricable, sustainable MEG device can be a potential aspirant for next-generation self-powered wearable electronics in healthcare applications.

Complex dynamics in nonlinear small time-delayed optoelectronic oscillator and application in fast reservoir computing and pulse generation.

We investigated a time-delayed optoelectronic oscillator (OEO) that displays a wide range of complex dynamic behavior under small time delay. The phase-space trajectory distributions in different dynamic regimes were compared which brings a new perspective on the underlying mechanism of the transition process. It was found that bifurcation is always possible no matter how small the time delay is even if the universal adiabatic approximation model is invalid. Hereby we proposed a versatile simple oscillator which has a potential capacity as memory carrier and high-dimensional state spatial mapping ability that brings 1000 times computing-efficiency improvements of reservoir computing over the large time delay one. Furthermore, we demonstrated a new approach for a tunable optoelectronic pulse generator (repetition rate at 0.2 MHz and 0.25 GHz) which depends critically on time-delayed input electrical pulse. The proposed oscillator is also a promising system for the applications of fast chaos-based communication.

Paradoxical generator impedance behavior during catheter ablation in a patient with severe polycythemia.

An extremely high generator impedance in the blood pool can be observed in a patient with severe polycythemia. However, ablation can be performed safely as long as the generator impedance during contact with the myocardial tissue is within acceptable limits.

Multibioinspired Hybrid Superwetting Surface for Efficient Fog Collection and Power Generation.

Obtaining water and renewable energy from the atmosphere provides a potential solution to the growing energy shortage. Leveraging the synergistic inspiration from desert beetles, cactus spines, and rice leaves, here, a multibioinspired hybrid wetting rod (HWR) is prepared through simple solution immersion and laser etching, which endows an efficient water collection from the atmosphere. Importantly, benefiting from the bionic asymmetric pattern design and the three-dimensional structure, the HWR possesses an omnidirectional fog collection with a rate of up to 23 g cm-2 h-1. We further show that the HWR could be combined with a droplet-based electricity generator to convert kinetic energy from falling droplets into electrical energy with a maximum output voltage of 200 V and a current of 2.47 µA to light up 28 LEDs. Collectively, this research provides a strategy for synchronous fog collection and power generation, which is promising for environmentally friendly energy production.

Stretchable and Skin-Conformal Thermoelectric Generator with Highly Flexible and Plastically Bendable Silver Selenide Films.

Among inorganic thermoelectric materials, flexible thermoelectric materials have attracted considerable attention. In this study, highly flexible and plastically bendable silver selenide films with excellent thermoelectric performance at room temperature are presented. The flexibility of the freestanding silver selenide films was significantly improved through a simple annealing treatment. The highly flexible silver selenide films with a thickness of 26.0 µm displayed outstanding n-type thermoelectric performance, achieving an in-plane zT value of 0.38 at room temperature. Because silver selenide films are plastically bendable with a bending radius of less than 1 mm, they can be shaped into various forms. To achieve stretchability and skin-conformality in the thermoelectric generator, S-shaped silver selenide strips were used as an n-type thermoelectric element. Effective harvesting of electricity from heat of the human body was successfully demonstrated.

Optimization and shielding design of a thermal neutron device based on D-D neutron generator with Geant4 toolkit.

Neutron activation analysis is a highly sensitive non-destructive testing technique with important applications in industry, geoscience, medical therapy, etc. This work designed and optimized a thermal neutron device that utilized a portable D-D neutron generator, and the Monte Carlo method with the Geant4 toolkit was applied to simulation. The objective of the optimized design is to maximize the thermal neutron flux at the output surface and increase the utilization efficiency of the neutron generator. A parameter K was defined as a measure of the device's slowing capacity for neutrons and was used to determine the optimized device geometry. The simulation considered the contribution of different types and sizes of moderators and reflectors to the thermal neutron intensity to obtain the optimal size. The shielding protection of the device was then designed. The effectiveness of shielding with different thicknesses was evaluated using three dose reference points. The results indicated that the optimized device can achieve a maximum thermal neutron flux of 1.97 × 105 n∙cm-2∙s-1 at the output surface by using high-density polyethylene (HDPE) as the moderator and nickel as the reflector. It was determined that using 45 cm of HDPE and 9 cm of lead protection in sequence along the neutron head axis would reduce the dose rate at the reference point, located 5 cm from the surface of the device, below the safety limit of 2.5 µSv/h.

Photoactivated Cyclic Polyphthalaldehyde Microcapsules for Payload Delivery.

Microcapsules with a cyclic polyphthalaldehyde (cPPA) shell and oil core were fabricated by an emulsification process. The low ceiling temperature cPPA shell was made phototriggerable by incorporating a photoacid generator (PAG). Photoactivation of the PAG created a strong acid which catalyzed cPPA depolymerization, resulting in the release of the core payload, as quantified by 1H NMR. The high molecular weight cPPA (197 kDa) yielded uniform spherical microcapsules. The core diameter was 24.8 times greater than the cPPA shell thickness (2.4 to 21.6 µm). Nonionic bis(cyclohexylsulfonyl)diazomethane (BCSD) and N-hydroxynaphthalimide triflate (HNT) PAGs were used as the PAG in the microcapsule shells. BCSD required dual stimuli of UV radiation and post-exposure baking at 60 °C to activate cPPA depolymerization while room temperature irradiation of HNT resulted in instantaneous core release. A 300 s UV exposure (365 nm, 10.8 J/cm2) of the cPPA/HNT microcapsules resulted in 66.5 ± 9.4% core release. Faster core release was achieved by replacing cPPA with a phthalaldehyde/propanal copolymer. A 30 s UV exposure (365 nm, 1.08 J/cm2) resulted in 82 ± 13% core release for the 75 mol % phthalaldehyde/25 mol % propanal copolymer microcapsules. The photoresponsive shell provides a versatile polymer microcapsule technology for on-demand, controlled release of hydrophobic core payloads.

Carbonized Polymer Dot-Tannic Acid Nanoglue: Tissue Reinforcement with Concurrent Fluorescent Tracking, Insulin Delivery, and Reactive Oxygen Species Regulation for Normal and Diabetic Wound Healing.

Nanotizing biosealant components offer a multitude of chemical functionalities for superior adhesion-cohesion, delivering unique properties for comprehensive wound healing that are otherwise impossible to achieve using commercial variants. For the first time, a two-step controlled hydrothermal pyrolysis is reported to nanotize dopamine, phloroglucinol, and glutaraldehyde into carbon dot (CD) to be subsequently converted into carbonized polymer dot (CPD) with gelatin as a co-substrate. Chemical crosslinking of CD with gelatin through Schiff base formation before the second pyrolysis step ensures a complex yet porous polymeric network. The retention of chemical functionalities indigenous to CD substrates and gelatin along with the preservation of CD photoluminescence in CPD for optical tracking is achieved. A unique nanoformulation is created with the CPD through tannic acid (TA) grafting evolving CPD-TA nanoglue demonstrating ≈1.32 MPa strength in lap shear tests conducted on porcine skin, surpassing traditional bioadhesives. CPD-TA nanoglue uploaded insulin as chosen cargo disbursal at the wound site for healing normal and in vitro diabetic wound models using HEKa cells with extraordinary biocompatibility. Most importantly, CPD-TA can generate reactive oxygen species (ROS) and scavenge simultaneously under ambient conditions (23 W white LED or dark) for on-demand sterilization or aiding wound recovery through ROS scavenging.

Efficient three layer secured adaptive video steganography method using chaotic dynamic systems.

In light of the unprecedented growth in internet usage, safeguarding data from unauthorized access has emerged as a paramount concern. Cryptography and steganography stand as pivotal methods for ensuring data security during transmission. This study introduces an innovative adaptive video steganography approach featuring three tiers of security for extracting concealed information, thereby facilitating secure communication. The embedding process operates within the spatial domain of cover video frames, enabling a remarkable hiding ratio of up to 28.125% (equivalent to 2.25 bits per pixel in payload) without compromising the quality of video frames. Users are afforded the flexibility to select between partial or full embedding capacity of CVF through the proposed adaptive control block (ACB). The chaotic key generator (CKG), which combines a logistic map and sine map, is employed to generate highly sensitive initial seeds for permutation order (PO), frame selection (FS), and random position for hiding (RPH), thereby ensuring three levels of security. Prior to transmission, both CVF and hidden data (SD) are encrypted using PO. Encrypted CVFs are then randomly selected using FS for embedding, with RPH employed during the embedding process. Subsequently, for transmitting the stego-video frame, embedded CVFs are decrypted using the same PO. Experimental results demonstrate the efficacy of the proposed approach, achieving an adaptive hiding ratio ranging from 7.1 to 28.125% (equivalent to 0.56 to 2.25 bits per pixel in payload) and maintaining a peak signal-to-noise ratio (PSNR) within the range of 50.25 to 62.05 dB.

Peripheral administration of a κ-opioid receptor agonist nalfurafine inactivates gonadotropin-releasing hormone pulse generator activity in goats.

Neurons co-expressing kisspeptin, neurokinin B, and dynorphin A (KNDy neurons), located in the arcuate nucleus (ARC) of the hypothalamus, are indicated to be the gonadotropin-releasing hormone (GnRH) pulse generator. Dynorphin A is reported to suppress GnRH pulse generator activity. Nalfurafine is a selective agonist of the κ-opioid receptor (KOR), a receptor for dynorphin A, clinically used as an anti-pruritic drug. This study aimed to evaluate the effects of nalfurafine on GnRH pulse generator activity and luteinizing hormone (LH) pulses using female goats. Nalfurafine (0, 2, 4, 8, or 16 µg/head) was intravenously injected into ovariectomized Shiba goats. The multiple unit activity (MUA) in the ARC area was recorded, and plasma LH concentrations were measured 2 and 48 h before and after injection, respectively. The MUA volley interval during 0-2 h after injection was significantly increased in the nalfurafine 8 and 16 µg groups compared with the vehicle group. In 0-2 h after injection, the number of LH pulses was significantly decreased in the nalfurafine 8 and 16 µg groups, and the mean and baseline LH were significantly decreased in all nalfurafine-treated groups (2, 4, 8, and 16 µg) compared with the vehicle group. These results suggest that nalfurafine inhibits the activity of the GnRH pulse generator in the ARC, thus suppressing pulsatile LH secretion. Therefore, nalfurafine could be used as a reproductive inhibitor in mammals.

Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors.

Polarization and charge-transfer interactions play an important role in ligand-receptor complexes containing metals, and only quantum mechanics methods can adequately describe their contribution to the binding energy. In this work, we selected a set of benzenesulfonamide ligands of human Carbonic Anhydrase II (hCA II)-an important druggable target containing a Zn2+ ion in the active site-as a case study to predict the binding free energy in metalloprotein-ligand complexes and designed specialized computational methods that combine the ab initio fragment molecular orbital (FMO) method and GRID approach. To reproduce the experimental binding free energy in these systems, we adopted a machine-learning approach, here named formula generator (FG), considering different FMO energy terms, the hydrophobic interaction energy (computed by GRID) and logP. The main advantage of the FG approach is that it can find nonlinear relations between the energy terms used to predict the binding free energy, explicitly showing their mathematical relation. This work showed the effectiveness of the FG approach, and therefore, it might represent an important tool for the development of new scoring functions. Indeed, our scoring function showed a high correlation with the experimental binding free energy (R2 = 0.76-0.95, RMSE = 0.34-0.18), revealing a nonlinear relation between energy terms and highlighting the relevant role played by hydrophobic contacts. These results, along with the FMO characterization of ligand-receptor interactions, represent important information to support the design of new and potent hCA II inhibitors.

Moisture Power Generation: From Material Selection to Device Structure Optimization.

Moisture power generation (MPG) technology, producing clean and sustainable energy from a humid environment, has drawn significant attention and research efforts in recent years as a means of easing the energy crisis. Despite the rapid progress, MPG technology still faces numerous challenges with the most significant one being the low power-generating performance of individual MPG devices. In this review, we introduce the background and underlying principles of MPG technology while thoroughly explaining how the selection of suitable materials (carbons, polymers, inorganic salts, etc.) and the optimization of the device structure (pore structure, moisture gradient structure, functional group gradient structure, and electrode structure) can address the existing and anticipated challenges. Furthermore, this review highlights the major scientific and engineering hurdles on the way to advancing MPG technology and offers potential insights for the development of high-performance MPG systems.