Quantum gate control of polar molecules with machine learning.

We propose a scheme for achieving basic quantum gates using ultracold polar molecules in pendular states. The qubits are encoded in the YbF molecules trapped in an electric field with a certain gradient and coupled by the dipole-dipole interaction. The time-dependent control sequences consisting of multiple pulses are considered to interact with the pendular qubits. To achieve high-fidelity quantum gates, we map the control problem for the coupled molecular system into a Markov decision process and deal with it using the techniques of deep reinforcement learning (DRL). By training the agents over multiple episodes, the optimal control pulse sequences for the two-qubit gates of NOT, controlled NOT, and Hadamard are discovered with high fidelities. Moreover, the population dynamics of YbF molecules driven by the discovered gate sequences are analyzed in detail. Furthermore, by combining the optimal gate sequences, we successfully simulate the quantum circuit for entanglement. Our findings could offer new insights into efficiently controlling molecular systems for practical molecule-based quantum computing using DRL.

Entanglement Generation of Polar Molecules via Deep Reinforcement Learning.

Polar molecules are a promising platform for achieving scalable quantum information processing because of their long-range electric dipole-dipole interactions. Here, we take the coupled ultracold CaF molecules in an external electric field with gradient as qubits and concentrate on the creation of intermolecular entanglement with the method of deep reinforcement learning (RL). After sufficient training episodes, the educated RL agents can discover optimal time-dependent control fields that steer the molecular systems from separate states to two-qubit and three-qubit entangled states with high fidelities. We analyze the fidelities and the negativities (characterizing entanglement) of the generated states as a function of training episodes. Moreover, we present the population dynamics of the molecular systems under the influence of control fields discovered by the agents. Compared with the schemes for creating molecular entangled states based on optimal control theory, some conditions (e.g., molecular spacing and electric field gradient) adopted in this work are more feasible in the experiment. Our results demonstrate the potential of machine learning to effectively solve quantum control problems in polar molecular systems.

Simulation of quantum walks on a circle with polar molecules via optimal control.

Quantum walks are the quantum counterpart of classical random walks and have various applications in quantum information science. Polar molecules have rich internal energy structure and long coherence time and thus are considered as a promising candidate for quantum information processing. In this paper, we propose a theoretical scheme for implementing discrete-time quantum walks on a circle with dipole-dipole coupled SrO molecules. The states of the walker and the coin are encoded in the pendular states of polar molecules induced by an external electric field. We design the optimal microwave pulses for implementing quantum walks on a four-node circle and a three-node circle by multi-target optimal control theory. To reduce the accumulation of decoherence and improve the fidelity, we successfully realize a step of quantum walk with only one optimal pulse. Moreover, we also encode the walker into a three-level molecular qutrit and a four-level molecular ququart and design the corresponding optimal pulses for quantum walks, which can reduce the number of molecules used. It is found that all the quantum walks on a circle in our scheme can be achieved via optimal control fields with high fidelities. Our results could shed some light on the implementation of discrete-time quantum walks and high-dimensional quantum information processing with polar molecules.

BoostXML: Gradient Boosting for Extreme Multilabel Text Classification With Tail Labels.

Multilabel learning involving hundreds of thousands or even millions of labels is referred to as extreme multilabel learning (XML), in which the labels often follow a power-law distribution with the majority occurring in very few data points as tail labels. Recent years have witnessed the intensive use of deep-learning methods for high-performance XML, but they are typically optimized for the head labels with abundant training instances and less consider the performance on tail labels, which, however, like the needles in haystacks, are often the focus of attention in real-life applications. In light of this, we present BoostXML, a deep learning-based XML method for extreme multilabel text classification, enhanced greatly by gradient boosting. In BoostXML, we pay more attention to tail labels in each Boosting Step by optimizing the residual mostly from unfitted training instances with tail labels. A Corrective Step is further proposed to avoid the mismatching between the text encoder and weak learners during optimization, which reduces the risk of falling into local optima and improves model performance. A Pretraining Step is also introduced in the initial stage of BoostXML to avoid exorbitant bias to tail labels. Extensive experiments on five benchmark datasets with state-of-the-art baselines demonstrate the advantage of BoostXML in tail-label prediction.

Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient.

Charge scaling as an effective solution to the experiment-computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties. According to the large-scale benchmark calculations of mass density, solvation, and water-ILs transfer-free energies in our series of papers, the charge-scaling factor of 0.8 serves as a near-optimal option generally applicable to most ILs, although a system-dependent parameter adjustment could be attempted for further improved performance. However, there are situations in which such a charge-scaling treatment would fail. Namely, charge scaling cannot really affect the simulation outcome, or minimally perturbs the results that are still far from the experimental value. In such situations, the vdW radius as an additional adjustable parameter is commonly tuned to minimize the experiment-calculation deviation. In the current work, considering two ILs from the quinuclidinium family, we investigate the impacts of this vdW-scaling treatment on the mass density and the solvation/partition thermodynamics in a fashion similar to our previous charge-scaling works, i.e., scanning the vdW-scaling factor and computing physical properties under these parameter sets. It is observed that the mass density exhibits a linear response to the vdW-scaling factor with slopes close to -1.8 g/mL. By further investigating a set of physiochemically relevant temperatures between 288 K and 348 K, we confirm the robustness of the vdW-scaling treatment in the estimation of bulk properties. The best vdW-scaling parameter for mass density would worsen the computation of solvation/partition thermodynamics, and a marginal decrease in the vdW-scaling factor is considered as an intermediate option balancing the reproductions of bulk properties and solvation thermodynamics. These observations could be understood in a way similar to the charge-scaling situation. i.e., overfitting some properties (e.g., mass density) would degrade the accuracy of the other properties (e.g., solvation free energies). Following this principle, the general guideline for applying this vdW-tuning protocol is by using values between the density-derived choice and the solvation/partition-derived solution. The charge and current vdW scaling treatments cover commonly encountered ILs, completing the protocol for accurate modelling of ILs with fixed-charge force fields.

[The Effect of Immunized Platelet Transfusion Refractoriness on Allo-HSCT Patients with Malignant Hematological Diseases].

OBJECTIVE: To investigate the characteristics of platelet antibody in patients with hematological diseases, so as to research the effect of immunized platelet transfusion refractoriness (PTR) on the prognosis of allogeneic hematopoietic stem cell transplantation (allo-HSCT) recepients with malignant hematological diseases patients. METHODS: The clinical data of platelet antibody positive patients tested by Capture-P in the First Affiliated Hospital of Soochow University from July 1, 2014 to July 1, 2019 were retrospectively analyzed, including sex, age, disease, platelet transfusion assessments, CD34+ cells, transplant prognosis, and so on. RESULTS: In 5 years, 913 (7.28%) hematologic patients with platelet antibody positive were identified, the detection rate of females (513 cases) were higher than males (400 cases). Among the 913 patients, the antibody positive rates of 520 patients with malignant hematological diseases (acute myeloid leukemia, acute lymphoblastic leukemia and myelodysplastic syndrome) showed significantly statistical different (10.27%, 8.01%, and 7.20%) (P<0.01), and the positive rate of the acute myeloid leukemia of those patients was higher than myelodysplastic syndrome patients(α<0.0125). There were 35 cases diagnosed as immunized PTR before allo-HSCT, the platelet increments, 14 h correct count increment, progression-free survival rate and overall survival rate of those patients were significantly lower than those in negative transfusion effective patients (P<0.01), while the percentage of ABO matching was significantly higher (α<0.0125). CONCLUSION: The positive rate of platelet antibody identification is high in females and acute myeloid leukemia patients, and immunized PTR caused by antibody is a risk factor for poor prognosis of allo-HSCT in malignant hematological disease patients.

Electrocatalytic Degradation of Levofloxacin, a Typical Antibiotic in Hospital Wastewater.

Presently, in the context of the novel coronavirus pneumonia epidemic, several antibiotics are overused in hospitals, causing heavy pressure on the hospital's wastewater treatment process. Therefore, developing stable, safe, and efficient hospital wastewater treatment equipment is crucial. Herein, a bench-scale electrooxidation equipment for hospital wastewater was used to evaluate the removal effect of the main antibiotic levofloxacin (LVX) in hospital wastewater using response surface methodology (RSM). During the degradation process, the influence of the following five factors on total organic carbon (TOC) removal was discussed and the best reaction condition was obtained: current density, initial pH, flow rate, chloride ion concentration, and reaction time of 39.6 A/m2, 6.5, 50 mL/min, 4‱, and 120 min, respectively. The TOC removal could reach 41% after a reaction time of 120 min, which was consistent with the result predicted by the response surface (40.48%). Moreover, the morphology and properties of the electrode were analyzed. The degradation pathway of LVX was analyzed using high-performance liquid chromatography-mass spectrometry (LC-MS). Subsequently, the bench-scale electrooxidation equipment was changed into onboard-scale electrooxidation equipment, and the onboard-scale equipment was promoted to several hospitals in Dalian.

RAB40C gene polymorphisms rs62030917 and rs2269556 are associated with an increased risk of lumbar disc herniation development in the Chinese Han population.

BACKGROUND: Lumbar disc herniation (LDH) places a serious burden on the daily lives and socioeconomics of people. Although the pathogenesis of LDH is complex, genetic factors such as single nucleotide polymorphisms (SNPs) may affect the risk of developing LDH. In the present study, we aimed to elucidate the effect of RAB40C SNPs on the risk of LDH in the Chinese Han population. METHODS: We investigated 508 LDH cases and 508 healthy controls for this case-control study. Three tag SNPs in RAB40C were selected and genotyped using the Agena MassARRAY platform (Agena Bioscience, San Diego, CA, USA). After adjusting for age and gender, odds ratios (ORs) and 95% confidence intervals (CIs) were calculated using unconditional logistic regression. RESULTS: In the allele model, we found rs62030917 and rs2269556 in RAB40C with a minor G allele significantly increased the risk of LDH (rs62030917: OR = 1.23, 95% CI = 1.00-1.50, p = 0.046; rs2269556: OR = 1.21, 95% CI = 1.02-1.45, p = 0.033). In genetic model analysis, rs2269556 was associated with an increased risk of LDH under both codominant (OR = 1.49, 95% CI = 1.03-2.15, p = 0.035) and log-additive models (OR = 1.21, 95% CI = 1.01-1.45, p = 0.035). rs62030917 of RAB40C was associated with an increased risk of LDH under codominant, recessive and log-additive models (p < 0.05) only among individuals younger than 49 years after stratification by age. CONCLUSIONS: For the first time, our results suggest that rs62030917 and rs2269556 in the RAB40C gene influence genetic susceptibility to LDH.

[Evaluation of 93 cases of mandibular first molar root bifurcation lesions treated with autologous dentin Granules combined with platelet-rich fibrin membrane].

PURPOSE: To investigate the efficacy of autologous dentin particles combined with platelet-rich fibrin membrane (PRF) in the treatment of root bifurcation lesions of mandibular first molar. METHODS: Ninety-three patients (93 teeth) with mandibular first molar root bifurcation lesions were selected from our department from February 2016 to October 2017. They were randomly divided into 2 groups. Forty-six patients with 46 teeth in the experimental group underwent autologous dentin particles combined with platelet-rich fibrin membrane, while patents in the control group (47 patients with 47 teeth) were treated with Bio-Oss implanted in the bone defect area covered with collagen membrane. The patients were revisted at 1, 3, 6 and 12 months after operation. The success rate of the operation group, the depth of periodontal pocket (PD), the loss of attachment (AL), the depth of penetration of the root bifurcation (HPD), and the bone density of the root bifurcation area before and after treatment. The data were recorded and compared with SPSS25.0 software package. RESULTS: The success rate was 97.83%(45/46) in the experimental group, 85.11%(40/47) in the control group, the difference between the two groups was significant(P<0.05). After treatment, PD, AL and HPD decreased significantly (P<0.05), and MGVs increased gradually. There was no significant difference in MGVs before treatment and 1 month after treatment in the experimental group (P>0.05). MGVs at other time points were significantly higher than those of the control group (P<0.05). PD, AL and HPD of the experimental group were lower significantly than the control group at each time point after treatment (P<0.05), and MGVs value was significantly higher than the control group (P<0.05). There was no significant difference in the incidence of complications(4.35% vs 6.38%, χ2=0.189, P>0.05). CONCLUSIONS: Autologous dentin particles combined with platelet-rich fibrin membrane is effective for the treatment of root bifurcation lesions of mandibular first molar, which is worthy of wide application.

Comparative Three-Dimensional Finite Element Analysis of 4 Kinds of Pedicle Screw Schemes for Treatment of Adult Degenerative Scoliosis.

BACKGROUND This study aimed to evaluate the biomechanical stress of the internal fixation screws and vertebral bodies after the full-segment, interval, key vertebral, and strategy pedicle screw fixations under 7 work conditions in a patient with adult degenerative scoliosis (ADS) using finite elements (FE) analysis. MATERIAL AND METHODS A patient with ADS underwent internal fixation by pedicle screws after posterior incision in combination with subtotal laminectomy decompression and bone graft fusion, and received thin-layer computed tomography (CT) spine scanning at T12-L5. The CT data were used to constitute three-dimensional FE full-segment, interval, key vertebral, and strategic pedicle screw models. The stress of each screw-rod system under different working conditions was evaluated. RESULTS Forward flexion, backward extension, lateral flexion, and rotation greatly increased the force of the pedicle screw systems. The maximum stress of the screw-rods was the lowest in the full-segment model under almost all the working conditions except for the upright situation. The maximum stress of the vertebral bodies was the minimum in the strategic model under all the 7 working conditions, followed by that in the key vertebra and full-segment models. CONCLUSIONS Collectively, the strategic and key vertebra pedicle screw schemes can decrease the biomechanical stress of screw-rod systems and vertebral bodies, which is close to the full-segment scheme. Our results may help explore the optimal surgical means for pedicle screw fixation for ADS patients, which can maximally reduce the risk of screws-related postoperative complications and simultaneously maintain a reasonable 3D orthopedic effect.

Implementation of three-qubit quantum computation with pendular states of polar molecules by optimal control.

Ultracold polar molecules have been considered as the possible candidates for quantum information processing due to their long coherence time and strong dipole-dipole interaction. In this paper, we consider three coupled polar molecules arranged in a linear chain and trapped in an electric field with gradient. By employing the pendular states of polar molecules as qubits, we successfully realize three-qubit quantum gates and quantum algorithms via the multi-target optimal control theory. Explicitly speaking, through the designs of the optimal laser pulses with multiple iterations, the triqubit Toffoli gate, the triqubit quantum adders, and the triqubit quantum Fourier transform can be achieved in only one operational step with high fidelities and large transition probabilities. Moreover, by combining the optimized Hadamard, oracle, and diffusion gate pulses, we simulate the Grover algorithm in the three-dipole system and show that the algorithm can perform well for search problems. In addition, the behaviors of the fidelity and the average transition probability with respect to iteration numbers are compared and analyzed for each gate pulse. Our findings could pave the way toward scalability for molecular quantum computing based on the pendular states and could be extended to implement multi-particle gate operation in the molecular system.

A new supramolecular binder strongly enhancing the electrochemistry performance for lithium-sulfur batteries.

As one of the indispensable components in lithium-sulfur batteries, the binders greatly impact battery performance. Herein, we report a new multifunctional supramolecular eutectic liquid (SEL) binder, consisting of diphenylamine (DP) and benzophenone (BP), which enables a strongly improved conductive network and anchored polysulfides for high-performance lithium-sulfur batteries. Compared with the traditional polyvinylidene fluoride (PVDF) binder, the SEL binder demonstrates remarkable improvement in both the mechanical performance and the capacity retention (83% over 200 cycles at 1C).

Optical control of entanglement and coherence for polar molecules in pendular states.

Quantum entanglement and coherence are both essential physical resources in quantum theory. Cold polar molecules have long coherence time and strong dipole-dipole interaction and thus have been suggested as a platform for quantum information processing. In this paper, we employ the pendular states of the polar molecules trapped in static electric fields as the qubits, and put forward several theoretical schemes to generate the entanglement and coherence for two coupled dipoles by using optimal control theory. Through the designs of appropriate laser pulses, the transitions from the ground state to the Bell state and maximally coherent state can be realized with high fidelities 0.9906 and 0.9943 in the two-dipole system, respectively. Meanwhile, we show that the degrees of entanglement and coherence between the two pendular qubits are effectively enhanced with the help of optimized control fields. Furthermore, our schemes are generalized to the preparation of the Hardy state and even to the creation of arbitrary two-qubit states. Our findings can shed some light on the implementation of quantum information tasks with the molecular pendular states.

Antityrosinase mechanism of ellagic acid in vitro and its effect on mouse melanoma cells.

The activities of ellagic acid in inhibiting mushroom tyrosinase and cell proliferation were evaluated in this research. The results of enzyme kinetics indicated that ellagic acid could effectively inhibit tyrosinase activity. The value of the semi-inhibitory rate (IC50 ) was 0.2 ± 0.05 mM. Ellagic acid inhibited tyrosinase activity in a reversible manner and was a mixed tyrosinase inhibitor. Furthermore, ellagic acid had a good inhibitory effect on the proliferation of mouse melanoma B16 cells and could induce apoptosis. The results acquired from fluorescence spectroscopy revealed that the interaction of ellagic acid with tyrosinase depended on hydrogen bond and electrostatic force. In addition, computational docking showed that ellagic acid interacted with amino acid residues of tyrosinase (Asn19 and Lys372) by hydrogen bond and produced electrostatic interaction with amino residue Lys18. PRACTICAL APPLICATIONS: In the present research, the antityrosinase mechanism of ellagic acid and its effect on mouse melanoma cells were investigated. This study suggested that ellagic acid had a strong inhibitory activity against tyrosinase and cell proliferation,which laid an experimental foundation for the development of new drugs and whitening products. The combined multispectral methods used in this research can be applied to the screening of other antityrosinase inhibitors, further promoting the development and utilization of tyrosinase inhibitors.

Trapa natans pericarp extract ameliorates hyperglycemia and hyperlipidemia in type 2 diabetic mice

Abstract The pericarp of Trapa natans L., an annual aquatic floating herb belonging to Lythraceae family, is used as a folk medicine in China. In this study, extracts of Trapa natans pericarp were tested both in vitro and in vivo through a high-fat diet with a single medium dosage streptozotocin injection induced type 2 diabetic mice. Different solvent extracts of Trapa natans pericarp showed α-amylase and α-glucosidase inhibitory activity. After four weeks administration, the ethyl acetate extract of Trapa natans pericarp (50 and 100 mg/kg b.w.) reduced fasting blood glucose level, ameliorated oral glucose tolerance and insulin resistance, improved serum lipids alterations in type 2 diabetic mice as well. Additionally, ethyl acetate extract significantly elevated the insulin receptor substrate 1 and Akt serine/threonine kinase phosphorylation compared to diabetic group. HPLC-MS and HPLC-DAD analysis showed that the ethyl acetate extract was rich in hydrolysable tannins. Results support the notion that Trapa natans pericarp extract has a potential hypoglycemic activity.

Inhibition of α-glucosidase activity and non-enzymatic glycation by tannic acid: Inhibitory activity and molecular mechanism.

The inhibition of α-glucosidase and glycation is considered as an effective approach for the treatment of type 2 diabetes. In this study, multispectroscopic and molecular docking techniques were employed to investigate the inhibition of tannic acid on α-glucosidase and glycation. Kinetics analyses revealed that tannic acid had a significant inhibition on α-glucosidase (IC50 = 0.35 ±â€¯0.02 µM) in a reversible and mixed competitive manner. The results acquired from fluorescence quenching and ANS-binding fluorescence methods revealed that tannic acid could bind to α-glucosidase and reduce the hydrophobic area on the surface of the enzyme. In addition, synchronous fluorescence analysis showed that tannic acid decreased the hydrophobicity of α-glucosidase and changed the conformation of the enzyme. In vitro glycation assays showed that tannic acid had strong inhibitory effects on the formation of fructosamine, dicarbonyl compounds, and fluorescent AGEs. ANS-binding fluorescence analysis showed that tannic acid could bind to BSA and reduce the hydrophobicity of BSA in glycation. Moreover, the results of molecular docking showed the interaction between tannic acid and α-glucosidase was mainly driven by hydrogen bond, electrostatic, and hydrophobic interaction. And the interaction between tannic acid and BSA was mainly driven by hydrogen bond and hydrophobic interaction.

A versatile bottom-up interface self-assembly strategy to hairy nanoparticle-based 2D monolayered composite and functional nanosheets.

Herein, we present a universal bottom-up interface self-assembly of hairy nanoparticle strategy for 2D monolayered composite and functional nanosheets, including polymeric composite nanosheets and functional porous polymer and carbon nanosheets. By using diverse hairy nanoparticles as building blocks, a series of 2D monolayered polymeric composite nanosheets was prepared, demonstrating the universality of our strategy. Furthermore, the 2D polymeric composites could be easily transformed into 2D monolayered functional porous polymer and carbon nanosheets. We hope that this strategy will open a new door for the design and fabrication of advanced 2D composite and functional nanosheets and thus provide new opportunities for different fields including the environment, energy, catalysis and medicine.

Antitussive and expectorant properties of growing and fallen leaves of loquat (Eriobotrya japonica)

ABSTRACT Folium Eriobotryae, the dried leaves of loquat (Eriobotrya japonica, (Thunb.) Lindl., Rosaceae), is a traditional Chinese medicine used to treat cough with phlegm in China. Fallen and growing loquat leaves were tested for their effect on coughing and expectoration in mice. HPLC-ELSD and HPLC-MS analyses of aqueous and ethanol extracts of fallen or growing leaves were used to identify the chemical components responsible for this effect. Both the aqueous and ethanol extracts of growing and fallen leaves of loquat contained antitussive and expectorant activities. Moreover, an aqueous extract of growing loquat leaves with a higher flavonoid content displayed a stronger expectorant activity while the ethanol extract of fallen loquat leaves that contained a higher content of triterpenoid acids induced a stronger antitussive activity.

Hybrid quantum receiver for quadrature amplitude modulation coherent-state discrimination beating the classical limit.

We present a quantum receiver for quadrature amplitude modulation (QAM) coherent-state discrimination with the homodyne-displacement hybrid structure. Our strategy is to carry out two successive measurements on parts of the quantum states. The homodyne result of the first measurement reveals partial information about the state and is forwarded to a displacement receiver, which finally identifies the input state by using feedback to adjust a reference field. Theoretical analysis and numerical simulation results show that for 16-QAM, the hybrid receiver could outperform the standard quantum limit using only on-off single-photon detectors with a reduced number of signal-state partitions, showing great potential toward implementing the receiver practically.

Assessment of left ventricular function and peripheral vascular arterial stiffness in patients with dipper and non-dipper hypertension.

A non-dipper pattern of high blood pressure is associated with increased risk of organ damage and cardiovascular disease in patients with hypertension. The aim of the study was to evaluate the left ventricular (LV) remodeling and function and arterial stiffness in a dipper/non-dipper pattern of high blood pressure in patients with hypertension. A total of 183 hypertensive patients with no history of adverse cardiovascular events were divided into two groups based on 24 hours ambulatory blood pressure monitoring (ABPM): 66 patients with a dipper pattern and 117 patients with non-dipper pattern. Detailed transthoracic echocardiogram was performed and analyzed with advance speckle tracking 3-orthogonal direction strain analysis to assess LV systolic function and tissue Doppler-derived E/E' for LV diastolic function assessment. Cardio ankle vascular index (CAVI) was used to evaluate arterial stiffness. Compared with patients with dipper hypertension, those with non-dipper hypertension had increased LV mass index, higher prevalence of eccentric and concentric LV hypertrophy, more impaired LV diastolic and systolic function and peripheral arterial stiffness. Multivariable analysis revealed that a non-dipper pattern was independently associated with LV systolic dysfunction evaluated by speckle tracking-derived strain analysis. In conclusion, a non-dipper pattern of hypertension is an independent risk factor for LV systolic dysfunction. Treatment that could reverse this non-dipper pattern may reduce cardiac damage in these patients.