Point group symmetry has been exploited for designing compact ansätze in the Variational Quantum Eigensolver (VQE), thereby facilitating the computation of molecular energy levels on current Noisy Intermediate-Scale Quantum (NISQ) devices. However, the widely used Symmetry-reduced Unitary Coupled Cluster Singles and Doubles (SymUCCSD) is restricted to molecules with Abelian point groups and often yields deficient ansätze for non-Abelian molecular systems. In this paper, we propose Hamiltonian-informed UCCSD (HiUCCSD), a novel shallow ansatz engineered based on the intrinsic information encoded in the molecular Hamiltonian. We theoretically prove the effectiveness of HiUCCSD for molecules belonging to Abelian point groups. Furthermore, numerical results for 10 molecular systems with distinct symmetries demonstrate that HiUCCSD may also be applicable to non-Abelian point group systems. Compared with the standard UCCSD ansatz, HiUCCSD reduces the parameter count and circuit size of VQE by 18-83% and 26-83%, respectively, and shrinks the size of the excitation operator pool for Adaptive Derivative-Assembled Pseudo-Trotter (ADAPT)-VQE by 27-84% across the studied molecules. Given its superior performance and broad applicability, we expect that HiUCCSD will facilitate the realization of large-scale molecular VQE implementations.

The prognostic value of post-radiotherapy (RT) lymphocyte recovery remains unclear in locally advanced esophageal squamous cell carcinoma (ESCC), and tools to predict recovery are lacking. This study evaluated lymphocyte recovery as a survival predictor and developed a prediction model. We analyzed 233 patients (2019-2024; training:validation = 7:3). Lymphocyte recovery was assessed at 1 and 3 months post-RT (ΔALC1 > 0.41 and ΔALC3 > 0.25 × 109/L, calculated as ALC at each time point minus ALC at the end of RT). Patients were stratified into three groups by recovery status: no recovery (Group 0), recovery at both time points (Group 2), or at only one time point (Group 1). Multivariate logistic regression identified predictors of lymphocyte recovery, and a nomogram was developed and internally validated. Median overall survival (OS) was 26.4 months and median progression-free survival (PFS) was 13.9 months. OS differed significantly among groups: 16.0 months (Group 0), 26.0 months (Group 1), and 50.0 months (Group 2) (p < 0.001). Median PFS was 10.2, 12.0, and 36.6 months, respectively (p < 0.001). Independent predictors included ECOG 0 and thoracic spine V5 < 57.3%; planning target volume < 210 cm3 showed a trend toward association (p = 0.051). The nomogram demonstrated AUCs of 0.77 and 0.75 in the training and validation cohorts. Superior lymphocyte recovery appears to be associated with improved survival. The model, if externally validated, may facilitate individualized risk stratification.

Titanium clips are commonly used to close mucosal defects after gastric lesion endoscopic submucosal dissection (ESD). However, prolonged titanium clip retention beyond the healing period may have potential negative effects on postoperative outcomes. This study developed and validated a scoring model to predict titanium clip retention at six months post-gastric ESD. A multicenter retrospective study was conducted on 1,055 patients who underwent gastric ESD with titanium clips closure for wound management. Patients were grouped into a training cohort (TC, n = 509), an internal validation cohort (IVC, n = 218), and an external validation cohort (EVC, n = 328). Univariate and multivariate logistic regression were applied to identify risk factors for titanium clip retention at the 6-month follow-up. A scoring system was then built by assigning weighted scores based on the regression coefficients of independent predictors. The model's performance was evaluated using the area under the receiver operating characteristic curve (AUC), sensitivity, specificity, and predictive values. Among the patients, 132 (12.5%) experienced prolonged titanium clip retention. Multivariate analysis revealed three independent predictors: tumor in the upper third of the stomach (2 points), diabetes (1 point), and the use of ≥ 8 clips (1 point). The scoring model exhibited strong predictive ability, with AUCs of 0.809 in the IVC and 0.855 in the EVC, along with high negative predictive values (0.946 and 0.984, respectively). Risk stratification classified patients into low-risk (0-1 points), intermediate-risk (2-3 points), and high-risk (4 points) groups. The observed retention rates were 3.5%, 14.8%, and 58.8% in the IVC, and 1.6%, 20.8%, and 76.5% in the EVC, respectively. The proposed predictive score, which combines tumor location, diabetic status, and clip number, effectively stratifies the risk of long-term titanium clip retention after ESD. This tool may assist in risk stratification for personalized postoperative surveillance, pending prospective validation.

To investigate the predictive factors for resistance to VEN combined with HMAs in the treatment of AML, construct a drug resistance prediction model, and visualize the model. A retrospective analysis was conducted on 74 AML patients. Multivariate logistic regression was used to identify independent predictors of primary resistance, based on which a nomogram model and a risk scoring system for drug resistance were constructed. The results showed that KIT (p = 0.012), TP53 (p = 0.010), and FAB-M5 (p = 0.059) were significantly associated with primary resistance to VEN. A nomogram prediction model incorporating FAB-M5, KIT, and TP53 was established. Based on the nomogram model, a drug resistance prediction scoring tool comprising three variables was developed, categorizing patients into high-risk (6-10 points), intermediate-risk (3-5 points), and low-risk (0-2 points) groups. Significant differences in NR rates were observed among the three risk groups (p < 0.001). KIT, TP53, and FAB-M5 are independent factors influencing VEN resistance. The constructed nomogram prediction model and scoring system may provide valuable references for predicting primary resistance to VEN.

Quantum-chemical calculations often make use of point-grouptheoryto exploit molecular symmetry, resulting in a reduction of the computationalcost and in insights into the electronic structure. This exploitationis often limited to subgroups of D2h that are Abelian with real characters. Here, we extend thesymmetry exploitation to Abelian point groups with complex characters.Such point groups are often encountered in calculations that involvefinite magnetic fields, though their occurrence is not limited tothese cases alone. We present the evaluation of integrals over symmetry-adaptedorbitals using the double-coset decomposition, as well as the useof these symmetries in the contractions needed within post-Hartree-Fockcalculations in the context of block tensors. Efficiency gains arediscussed for four simple hydrocarbons that exhibit a complex Abelianpoint group in the presence of a magnetic field.

Geometric responses give rise to novel phenomena in charge and spin transport, which have been extensively studied in the context of the quantum geometry of Bloch states in periodic solids. In contrast, the geometry of Hamiltonian eigenvalues is often considered trivial. Here, we demonstrate that this seemingly trivial contribution can in fact generate a transverse spin current-reminiscent of the spin Hall effect-in the recently discovered class of centrosymmetric altermagnets. Using quantum perturbation theory, we identify two leading mechanisms under optical excitation combined with a static electric field: an effective-mass term and a group-velocity term, both rooted in the underlying band geometry and thus tied to spin splitting and band anisotropy that do not require inversion-symmetry breaking. Through a symmetry-based analysis of all centrosymmetric spin point groups, we establish how these mechanisms give rise to highly selective and switchable spin transport without accompanying charge flow. First-principles calculations on prototypical altermagnets α-MnTe and MnF_{2} confirm our predictions, revealing experimentally accessible spin conductivities under moderate external fields.

The material YInO3 is amenable to doping of its trigonal bipyramidal (TBP) In3+ site by a wide range of metal ions. Among these are Mn3+ (S = 2) and Fe3+ (S = 5/2). The former, YIn1-xMnxO3, was previously the subject of an earlier investigation by high-frequency and -field electron paramagnetic resonance (HFEPR) spectroscopy. HFEPR is here applied to YIn1-xFexO3 (0 ≤ x ≤ 0.3). This material exhibits a strong HFEPR response and spectra that can be readily analyzed using an S = 5/2 spin Hamiltonian with only second-order zero-field splitting (zfs) terms: D = -1.095 cm-1, E = 0. The spectral appearance is strongly dependent on both temperature and iron doping level, even for these In-rich samples. The zfs is semiquantitatively analyzed using a ligand-field theory (LFT) model, which suggests that the small-magnitude, negative D value arises from spin-orbit coupling (SOC) of the 6A1' (in D3h idealized point group symmetry) ground state primarily with the lowest-lying 4E″ excited state.

Nuclear-spin statistical weights and selection rules in molecular spectroscopy are governed by the permutation symmetry of identical nuclei, although rigid and semi-rigid molecules typically realize only a proper subgroup of the full symmetric group. Building on the Schur-Weyl framework of Schmiedt, Jensen, and Schlemmer, we extend this approach to molecular geometries whose rovibrational motion realizes cyclic and dihedral permutation subgroups. By combining the Schur-Weyl decomposition of the n-spin Hilbert space with the Kraśkiewicz-Weyman-Adin-Roichman major-index branching rule for the restriction SN ↓ Cm, we obtain a fully combinatorial method for determining nuclear-spin symmetry species and statistical weights. Each standard Young tableau corresponds to a definite cyclic character determined by its major index, with reflections yielding the associated dihedral symmetry, so that nuclear-spin species follow directly from tableau data without projection operators or case-specific constructions. Applications to XeOF4, SF4, benzene, deuterated benzene, and the tropylium cation demonstrate that the method applies uniformly to realistic molecular point groups and reproduces established statistical weights while providing a transparent spin-resolved structure. The approach supplies the symmetry information required for rovibrational line-intensity modeling and provides a practical, automatable framework for nuclear-spin symmetry analysis in polyatomic molecules.

To investigate the effect and potential mechanism of electroacupuncture (EA) at the acupoints of the hand-jueyin pericardium meridian on oxidative stress-related proteins in ischemic stroke rats. Of 108 SD male rats, 27 rats were randomly assigned to a sham-operation group, and the rest 81 rats were in a modeling group and prepared the middle cerebral artery occlusion (MCAO) models by inserting a suture into the carotid artery. The 81 successfully modeled rats were randomized into a model group, a pericardium meridian group and a non-meridian point group, 27 rats in each one; and each group was subdivided into a 1-day group (12 rats) and a 7-day group (15 rats) according to intervention duration. In the pericardium meridian group, EA was delivered at "Tianquan" (PC2), "Quze" (PC3), "Neiguan" (PC6), and "Daling" (PC7) on the right side; and the electric stimulation was attached to two pairs of points "Tianquan" (PC2) and "Quze" (PC3), and "Neiguan" (PC6) and "Daling" (PC7), respectively, with continuous wave, at the frequency of 1 Hz to 20 Hz and a current intensity of 4 mA to 6 mA, 30 min each time. In the non-meridian point group, the sites 1.5 mm lateral to "Tianquan" (PC2), "Quze" (PC3), "Neiguan" (PC6) and "Daling" (PC7) on the right side were located and stimulated with the same procedure as the pericardium meridian group. The intervention in each subgroup was conducted for 1 day and 7 days respectively. The Zea Longa score and Bederson score were used to evaluate the neurological deficits in rats. TTC staining was adopted to determine the infarct volume, HE staining and Nissl staining were employed to observe the morphology of brain tissue, and transmission electron microscopy was utilized to examine the ultrastructure of mitochondria in neurons on the ischemic side. Using ELISA, the levels of nuclear factor E2-related factor 2 (Nrf2), heme oxygenase 1 (HO-1), and peroxisome proliferator-γ coactivator-1α (PGC-1α) in serum were detected. Using Western blot and real-time fluorescent quantitative PCR, the protein and mRNA expression of Nrf2, HO-1, and PGC-1α in brain tissue on the ischemic side was detected. The neurological deficits and pathological changes were not found in the sham-operation group. In 1 and 7 days of intervention, in the model group, the neuronal density in the infarcted area was reduced and neuronal edema was obvious; and when compared with the sham-operation group, the neurological deficit scores were higher (P<0.001), the volume of cerebral infarction increased (P<0.001) and the number of cortical neurons decreased (P<0.001). In 7 days of intervention, compared with the sham-operation group, the levels of serum Nrf2, HO-1, and PGC-1α were reduced (P<0.01), and the protein and mRNA expression of Nrf2, HO-1, and PGC-1α in brain tissue on the ischemic side decreased (P<0.001) in the model group; neuronal cell edema was alleviated, necrotic cells were declined, and mitochondrial morphology was improved in the pericardium meridian group, and the number of neurons in the cerebral cortex was higher than that in the model group (P<0.01). When compared with the model group and non-meridian point group, the levels of serum Nrf2, HO-1 and PGC-1α were elevated (P<0.001), and the protein and mRNA expression of Nrf2, HO-1 and PGC-1α in brain tissue on the ischemic side increased in the pericardium meridian group (P<0.001). Electroacupuncture at the acupoints of hand-jueyin pericardium meridian alleviates neurological deficits and promotes neurological functional recovery in MCAO rats, which may be mediated by upregulating the expression of Nrf2, HO-1 and PGC-1α, thereby mitigating oxidative stress injury.

Quantum computing has emerged as a promising paradigm for tackling electronic structure problems, with most efforts to date focused on molecular energies and, more recently, first-order derivatives. However, the extension to second-order energy derivatives with respect to nuclear coordinates─essential for predicting vibrational spectra and identifying transition states─has remained relatively limited. Here, we present an analytic implementation for computing nuclear Hessians within the variational quantum eigensolver framework. Our approach produces harmonic vibrational frequencies and normal modes in excellent agreement with full configuration interaction (FCI) benchmarks, even for systems with challenging cases of orbital degeneracy or involving weak intermolecular interactions. We further assess the quantum measurement cost of these second-order derivative calculations and compare it with that of variational quantum eigensolver (VQE) energy calculations. Additionally, we demonstrate how point group symmetry can be incorporated to reduce measurement cost without loss of accuracy. This work extends quantum computing capabilities toward advanced quantum chemical simulations, such as the characterization of noncovalent interactions via low-frequency vibrational signatures and the identification of transition states.

Predictive model for progression to severe acute pancreatitis in patients without organ failure at admission.

Luminescent temperature probes are powerful tools for monitoring various physical and chemical processes. EuIII complexes are particularly attractive due to their bright luminescence and temperature sensitivity of the 5D0 excited-level lifetime. Since this thermal response is linked to nonradiative deactivation pathways, controlling these processes is key to tune thermometric behavior. Herein, we investigate how different terminal ligands modulate nonradiative deactivation and, consequently, the thermal luminescence response of dinuclear EuIII complexes. As proof-of-concept, 1,3-diphenyl-1,3-propanedionate (dbm-) or 4,4,4-trifluoro-1-phenyl-1,3-butanedionate (btfa-) were employed as terminal ligands and 2,2'-bipyrimidine (bpm) as the bridge ligand to synthesize [Eu2(bpm)-(dbm)6] (1) and [Eu2(bpm)-(btfa)6] (2) complexes. The nature of the β-diketone impacts the crystal system, coordination geometry, and electronic structure. 1 presents coordination polyhedra described by a distorted D2d point group while 2 displays a distorted D4d coordination environment with more packed structure due to prominent F···F and H-bonding interactions. Both complexes present bright luminescence upon ultraviolet excitation, assigned to EuIII5D0 → 7F0-4 transitions. However, the greater number of C-H bonds in dbm- and less compact structure in 1 promote faster nonradiative decay and a lower activation energy for thermal quenching of luminescence. The terminal ligand also influences the S1 and T1 state energies and thus the intermolecular energy transfer as well as back energy transfer (BET) processes. Consequently, the thermometric performance using the 5D0 excited-level lifetime as the thermometric parameter is tuned by nonradiative contributions induced by the terminal ligand: 1 operates between 270 and 420 K, while 2 works from 300 to 440 K, with maximum relative sensitivities of 3.4% K-1 (370 K) and 3.6% K-1 (410 K), respectively. These findings demonstrate how ligand scaffolds enable fine-tuning of structure-property relationships for temperature-responsive luminescent materials.

Zero-shot anomaly classification (AC) and segmentation (AS) methods aim to identify and outline defects without using any labeled samples. In this paper, we reveal a key property that is overlooked by existing methods: normal image patches across industrial products typically find many other similar patches, not only in 2D appearance but also in 3D shapes, while anomalies remain diverse and isolated. To explicitly leverage this discriminative property, we propose a Mutual Scoring framework (MuSc-V2) for zero-shot AC/AS, which flexibly supports single 2D/3D or multimodality. Specifically, our method begins by improving 3D representation through Iterative Point Grouping (IPG), which reduces false positives from discontinuous surfaces. Then we use Similarity Neighborhood Aggregation with Multi-Degrees (SNAMD) to fuse 2D/3D neighborhood cues into more discriminative multi-scale patch features for mutual scoring. The core comprises a Mutual Scoring Mechanism (MSM) that lets samples within each modality to assign score to each other, and Cross-modal Anomaly Enhancement (CAE) that fuses 2D and 3D scores to recover modality-specific missing anomalies. Finally, Re-scoring with Constrained Neighborhood (RsCon) suppresses false classification based on similarity to more representative samples. Our framework flexibly works on both the full dataset and smaller subsets with consistently robust performance, ensuring seamless adaptability across diverse product lines. In aid of the novel framework, MuSc-V2 achieves significant performance improvements: a $\bf{+23.7\%}$ AP gain on the MVTec 3D-AD dataset and a $\bf{+19.3\%}$ boost on the Eyecandies dataset, surpassing previous zero-shot benchmarks and even outperforming most few-shot methods. The code will be available at GitHub.

Due to the highly symmetric structure of the hexafluorobenzene (HFBz, D6h point group symmetry) molecule, its radical cation possesses degenerate electronic states and vibrational modes. Therefore, this provides a unique platform to investigate multi-mode Jahn-Teller (JT) and pseudo-Jahn-Teller (PJT) effects in its ionic states. In this work, the first four energetically low-lying electronic states of HFBz+, viz., X̃2E1g, Ã2A2u, B̃2B2uand C̃2E2g, are considered and the high-level ab initio electronic structure calculations are performed. Equation of motion-ionization potential-coupled cluster singles and doubles (EOM-IP-CCSD) method is used for this purpose. Among these electronic states, X̃2E1g and C̃2E2g states are doubly degenerate, and the X̃2E1g state is energetically well separated from the other excited states. However, the rest of the states are closer in energy and they form low-energy conical intersections (CIs) leading to JT and PJT interactions. A vibronic coupling model is developed in a diabatic electronic basis employing symmetry selection rules, dimensionless normal displacement coordinates of the vibrational modes and Taylor series expansion of the elements of electronic Hamiltonian. Both time-independent and time-dependent quantum mechanical methods are employed in the nuclear dynamics calculations. The multi-configuration time-dependent Hartree (MCTDH) method is used for this purpose. Theoretical results are compared and found to be in good agreement with the available experimental data. The impact of the fluorination on the structure and dynamics of excited states is discussed in relation with the parent benzene radical cation.

We demonstrate, for the specific case of C3v, how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point groups. We show that for the two-electron integrals and CC amplitudes, a block structure can be obtained by resolving the reducible products of two irreducible representations into their irreducible representations. To deal with the necessary re-sorts of the ordering of the two-electron integrals and amplitudes, spin adaptation, and the contractions (with M as the number of basis functions) of a CC calculation, we suggest a strategy that uses both the reduced and nonreduced representations of the corresponding quantities and switches back and forth between them. While the reduced representations are the ones used in the contractions, the other steps are better carried out in the nonreduced representation. Our pilot implementation of the CC singles and doubles method confirms in test calculations for NH3 and PH3 using different basis sets that significant savings (of more than 20 compared to treatments without symmetry and about 5 compared to treatments using Cs symmetry) are possible and these findings suggest that the exploitation of non-Abelian symmetry would render CC computations on large, highly symmetric molecules possible.

This study investigated the relationship between World Athletics (WA) points and body size, body composition, phase angle (PhA), and impedance ratio (IR) among young adult Japanese university track and field throwing athletes. Twenty‐five female and 39 male athletes (11 and 14 javelin throwers, 5 and 13 discus throwers, 6 and 7 hammer throwers, 3 and 5 shot putters; and WA points: 852.5 ± 90.3 and 831.8 ± 105.4, respectively) underwent body composition, PhA, and IR measurements using bioelectrical impedance analysis, and their best competition records for the season were examined. No significant relationship was found between WA points and body size. While no significant relationship was found between WA points and fat‐free mass in females, a weak relationship was observed in males. Therefore, the importance of muscle mass in throwing performance may differ across the four disciplines. However, PhA and IR were significantly and substantially related to WA points in both sexes. Furthermore, the higher WA points group had significantly higher PhA and lower IR values than the lower WA points group, with large effect sizes. These results suggest that PhA and IR, which are indicators of muscle quality, may be useful markers of throwing performance.

To develop and validate a clinical prediction model for hematoma expansion (HE) in traumatic brain contusion (TBC) patients, providing a quantitative tool for early identification of high-risk patients. A single-center retrospective cohort study was conducted, collecting clinical data from 263 TBC patients admitted to the Department of Neurosurgery at Lianyungang First People's Hospital between July 2022 and December 2024. Patients were randomly divided into training (n = 184) and validation (n = 79) cohorts at a 7:3 ratio, with an additional 88 patients serving as a supplementary validation cohort. Demographic characteristics, clinical presentations, laboratory parameters, and imaging features were collected. HE was defined as >33% increase in hematoma volume or an absolute increase of >6 mL on follow-up cranial computed tomography within 24 hours postinjury, or the emergence of new hemorrhagic lesions. Univariate and multivariate logistic regression analyses were performed to identify independent predictors. Model performance was evaluated using receiver operating characteristic curves, calibration plots, and decision curve analysis. Among 263 TBC patients, HE occurred in 60% (157/263). Univariate analysis identified 9 factors significantly associated with HE. Multivariate analysis determined five independent predictors: subdural hematoma (odds ratio [OR] = 7.71, 95% confidence interval [CI]: 4.06-14.65), fibrin degradation products >30 mg/L (OR = 3.46, 95% CI: 1.80-6.63), subarachnoid hemorrhage (OR = 3.04, 95% CI: 1.50-6.17), frontal lobe injury (OR = 2.52, 95% CI: 1.30-4.89), and Glasgow Coma Scale <13 (OR = 2.50, 95% CI: 1.11-5.60) (all P < 0.05). The prediction model achieved area under the curves of 0.937 (95% CI: 0.95-0.99) and 0.888 (95% CI: 0.82-0.95) in training and validation cohorts, respectively. Hosmer-Lemeshow tests demonstrated good calibration (training cohort P = 0.702, validation cohort P = 0.944). Decision curve analysis confirmed favorable clinical net benefit. Risk stratification classified patients into low-risk (0-2 points), intermediate-risk (3-4 points), and high-risk (5-6 points) groups, with HE rates of 11%, 48%, and 87%, respectively, in the supplementary validation cohort (P < 0.001). The developed prediction model for HE in TBC patients demonstrates excellent discrimination and calibration, providing quantitative evidence for individualized monitoring and treatment strategies that may improve patient outcomes. This scoring system is simple, practical, and holds promising clinical application potential.

Appetite regulation following energy restriction with almond-enriched vs. nut-free diets - a randomised controlled trial.

Characterization of flavor profiles in chive leaves and stems at different moisture transfer points during combined drying: An integrated approach with e-nose, GC-IMS, GC-MS, and machine learning.

Background/Objectives: In recent years, the migrant population has been increasing. Migrants are at risk for malnutrition, mental disorders and related health problems. In this study, we aimed to examine the relationships among diet quality, eating behavior, posttraumatic stress disorders and sleep quality in Syrian migrants. Methods: This study included 78 female and 72 male Syrian adult migrants. The participants completed a questionnaire including demographic information, the Pittsburgh Sleep Quality Index, the Posttraumatic Stress Disorder Short Scale, and a three-factor eating questionnaire. For the diet quality calculation, a 24 h retrospective food consumption record was taken. Results: A total of 94.0% of the participants had mild to moderate risk of posttraumatic stress disorder. It was determined that 90.7% of Syrian migrants had low or moderate diet quality. There was a positive correlation between the PTSD score and age (r = 0.244) and the Pittsburgh sleep quality index score (r = 0.244) and between the Pittsburgh sleep quality index score and uncontrolled eating (r = 0.171) (p < 0.05). The probability of impaired sleep quality increased in individuals with PTSD scores in the T2 (11-19 points) (OR: 1.342; 95% CI: 1.073-1.678) and T3 (20-31 points) (OR: 1.485; 95% CI:1.157-1.905) groups, whereas the probability of improved diet quality increased in individuals in the T2 (11-19 points) (OR: 1.042; 95% CI: 1.000-1.086) group. Conclusions: Poor diet quality, risk of posttraumatic stress disorder and poor sleep quality are very common among Syrian migrants. In this respect, evaluating Syrian migrants and taking necessary precautions may help reduce the risk of chronic diseases related to nutrient deficiencies and mental problems. There is a need for policies and programs to manage PTSD among Syrian refugees.