Browse Articles

MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust

In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate permutationally invariant polynomials with modern machine learning frameworks, enabling the efficient development of linear models, neural networks, and Gaussian process models. These methodologies are widely employed for parameterizing potential energy surfaces across diverse molecular systems. MOLPIPx leverages two powerful automatic differentiation engines—JAX and EnzymeAD-Rust—to facilitate the efficient computation of energy gradients and higher-order derivatives, which are essential for tasks such as force field development and dynamic simulations. MOLPIPx is available at https://github.com/ChemAI-Lab/molpipx.

Prognosis of extracolonic findings on clinical computed tomographic colonography: A single-center experience

Computed tomographic colonography (CTC) is crucial for colorectal cancer screening and secondary examinations, often revealing extracolonic findings with unclear significance. This study retrospectively evaluated the impact of such findings on the prognosis and management of 103 patients (mean observation period [OP]: 2183 days), categorized according to the CT Colonography Reporting and Data System (C-RADS). The distributions were 17% (mean OP: 2,821 days) for E1, 38% for E2 (2,759 days), 6% for E3 (2,150 days), and 39% for E4 (1,338 days). Eighteen patients were further examined, but no treatment-related changes were observed in the E2 or E3 cases. Six of nine E4 patients responded to treatment (mean OP: 1,286 days). Kaplan–Meier analysis revealed worse prognosis for E4 (mean survival: 10.1 years) than for E1–E3 combined (5.6 years) ( p < 0.0001). E4 findings are key in guiding treatment. The concordance rate between the clinical (Past E) and revised (Revised E) categories was high (0.83, 95% confidence interval: 0.77–0.88). The prognoses differed significantly between Revised E1–E3 (mean survival: 10.0 years) and Revised E4 (6.2 years) ( p < 0.0001). Although E4 significantly affects prognosis, E2 and E3 had limited effects on treatment, highlighting the need for further study to improve diagnostic accuracy.

Optimizing Oxygenation during Gastrointestinal Endoscopy: The Rise of HFNC Therapy

cRGD-based MRI imaging-enhanced nanoplatform helps DOX target pancreatic cancer

Optimization of HgCdTe nBn photodetectors utilizing a superlattice barrier

HgCdTe is an excellent material for mid-wavelength infrared photodetectors, but it can be costly when grown on nearly lattice-matched CdZnTe substrates. Growth on lower cost, lattice-mismatched CdTe/Si introduces defects in the material, reducing performance in conventional detector structures. This work examines a possible solution to this, namely, devices grown on CdTe/Si substrates by molecular beam epitaxy using the nBn device architecture, outlining the design concerns and the impacts of replacing the barrier with a type III superlattice. nBn devices were fabricated with an alloy barrier and others with a superlattice barrier, with both designs showing higher than expected dark currents. The cause of the high dark currents was determined to be an insufficient barrier in the conduction band. The superlattice design was further investigated using k⋅p modeling and device simulations, showing little benefit to the valence-band offset from modifying the band alignment, but significant improvement to the dark current from the increased electron effective mass in the barrier.

Tracking spin flip-flop dynamics of surface molecules with quantum dissipation theory

The integration of scanning tunneling microscopy (STM) and electron spin resonance spectroscopy with voltage pulses is an emerging technique to probe the local spin dynamics of surface-adsorbed molecules. However, in experiments, the detection of real-time spin dynamics is severely hampered by the limited temporal resolution of STM electronics, and the associated theoretical investigations are still in their early stages due to various challenges in numerical simulations. In this work, we employ the highly accurate hierarchical equations of motion method to characterize the spin states and track the real-time coherent flip-flop spin dynamics in a surface-adsorbed hydrogenated Ti dimer. Our simulations accurately reproduce the experimental observations and reveal the influences of substrate and pulse duration on the spin decoherence process of the dimer. These achievements provide valuable insights into the coherent spin dynamics of surface-adsorbed molecules and set the stage for the application of surface-adsorbed molecular spins to quantum sensing, quantum information processing, and quantum computing.

Barriers to and facilitators of rehabilitation according to socio-economic status, after acute respiratory distress syndrome due to COVID-19: A qualitative study in the RECOVIDS cohort

Background The COVID-19 pandemic may have compounded social disparities in access to healthcare, with possible deleterious consequences on the functional prognosis of patients after a stay in the intensive care unit (ICU). In the previous RECOVIDS study, we reported that despite comparable pulmonary sequelae and similar access to rehabilitation, socio-economically “vulnerable” patients had lower quality of life at 6 months after an ICU stay. We aimed to describe the barriers to, and facilitators of participation in rehabilitation, among patients from the RECOVIDS study, regardless of their socio-economic situation. Methods Qualitative study using semi-structured interviews with adult patients admitted to ICU for PCR-proven SARS-CoV-2 infection, and who had acute respiratory distress syndrome (ARDS) or had received high flow nasal oxygen. In addition, patients had to have been living at home for the month prior to the interview and had to be proficient in French. Eligible patients were randomly selected, aiming to select the same number of socially deprived and non-socially-deprived patients. Interviews were transcribed for thematic analysis. Results In total, 31 interviews were performed from 10/2021 to 01/2022; 16 with socially deprived, and 15 with non-deprived participants. Average age was 65.2 (±11.6) years. Four themes emerged from the analysis of the interviews, namely: (1) the impact of the patient’s professional and socio-economic situation; (2) the feeling that age and socio-economic situation influence access to rehabilitation; (3) a perception that the healthcare system was saturated, and that inequalities exist in access to rehabilitation resources; (4) perception of previous own health and expectations of post-resuscitation health status. Conclusion A precarious socio-economic situation has a substantial impact on access to rehabilitation after ICU admission for ARDS caused by COVID-19. It represents a barrier to rehabilitation through the combined action of various social determinants that deserve to be detected early, in order to take appropriate action to ensure that the most socially vulnerable individuals can benefit from access to rehabilitation.

The Effect of Perioperative Fluid Therapy on Postoperative Renal Functions in Patients Receiving Liver Transplantation from Living Donors: A Retrospective Observational Study

Enhanced expression of dystrophin, IGF-1, CD44 and MYH3 in plasma and skeletal muscles including diaphragm of mdx mice after oral administration of Neu REFIX beta 1,3-1,6 glucan

Abstract Duchenne muscular dystrophy (DMD) is a rare genetic disease, causing muscle degeneration due to lack of dystrophin with inadequate muscle regeneration culminating in muscle dysfunction. The N-163 strain of Aureobasidium Pullulans produced Beta-1,3 − 1,6-glucan (Neu REFIX) reported to be safe with anti-inflammatory and anti-fibrotic efficacy earlier, herein we evaluated its effects on muscle regeneration in mdx mice. Forty-five mice in three groups ( n  = 15 each): Group 1 (normal), Group 2 ( mdx control), and Group 3 ( mdx fed Neu REFIX) were evaluated for 45 days. IGF-1, Dystrophin, CD44 and MYH3 in diaphragm, plasma and skeletal muscle were evaluated by ELISA and immunohistochemistry. Mean IGF-1 expression was 20.32% and 16.27% higher in plasma ( p  = 0.03) and diaphragm respectively in Neu-REFIX group. Mean dystrophin was higher in Neu-REFIX group by 70.3% and 4.7% in diaphragm and plasma respectively than control. H-score intensity of CD44 + was > 2.0 with an MYH3-positivity 20% higher in Neu-REFIX than control. Oral administration of Neu REFIX was safe. Significantly enhanced plasma IGF-1 beside increased Dystrophin, MYH3 and CD44, proving a restoration of muscle regeneration and differentiation, especially in diaphragm, makes us recommend it as a disease modifying adjuvant in both early and advanced stages of DMD.

Impact initiated chemical energy release of TiZr-based reactive high-entropy alloy

Reactive structural materials, combining the outstanding mechanical properties and significant chemical energy-release characteristic, have a wide range of critical applications in the defense and energy fields. However, it remains challenging to achieve a synergy between high mechanical strength over 1 GPa and outstanding chemical energy release of reactive structural materials upon impact. Here, a novel TiZrHfNbAl reactive high-entropy alloy (R-HEA) possessing a monolithically body-centered cubic structure was synthesized with remarkable dynamic strength (∼1120 MPa) and superior energy-release performance [∼0.33 MPa assessed via vented chamber calorimetry in direct ballistic tests]. Utilizing high-speed photography, we developed a new method based on image processing to ascertain the characteristic time of energy release. After ballistic tests, the reaction products were collected and scrutinized. It was found that an increase in impact velocity resulted in a greater fraction of smaller fragments, signifying a thoroughly complete reaction. Utilization of x-ray diffractometers, along with energy-dispersive analysis, we facilitated the detection of fragments of varied sizes at differing velocities. The outcomes suggested that the energy-release pathway of TiZrHfNbAl R-HEA primarily revolved around redox reaction and intermetallic reactions, particularly, with a unique mechanism of micro-explosion.

Unitary vibrational coupled cluster: General theory and implementation

Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansatz remains relatively unexplored for the problem of molecular vibrations. In this contribution, working equations for the unitary vibrational coupled cluster (UVCC) Ansatz are derived, implemented, and benchmarked. Accuracy and convergence of state-specific excitation energies toward the full vibrational configuration interaction (FVCI) limit are observed to be comparable to vibrational coupled cluster theory. In addition, the overlap of a truncated UVCC state with the FVCI state is shown to exhibit some interesting properties from the perspective of fault-tolerant quantum computing.

Needs, rationale, and outcomes of leadership education in neurosurgery

Background Surgeons are expected to lead teams/organizations to achieve optimal patient outcomes; however, few receive formal education in leadership. The goals of the study were to: 1) assess the unmet needs and gaps in leadership education for neurosurgeons and residents/fellows; 2) identify factors associated with availability of leadership education, access to leadership positions and the similarities/differences across geographic regions and institutional type; 3) describe the associations between gender and leadership; 4) determine the impact of leadership education. Methods International survey of 657 neurosurgeons, residents/fellows. A series of univariate analysis and multivariate were conducted to assess the association between specific variables and leadership outcomes. Results Almost half (48%) indicated that leadership education did not exist in their organization. This lack was more notable in non-academic centers (p < 0.001), among neurosurgeons with less than 5 years of work experience (p = 0.03), and respondents from South America (p = 0.02). Nearly two-thirds (61.1%) reported never having leadership training. Significantly fewer respondents in the age range 35–44 years old (p = 0.02), those working in the Middle East (p = 0.02), neurosurgeons with work experience less than 5 years (p = 0.004), working in non-academic center (p = 0.02) attended leadership training. In contrast to the differences seen across geographic regions and types of institutions, overall, the proportions of males and females having access to leadership training and being offered leadership positions were similar. Among participants, 87.1% of those with leadership training were offered leadership roles, compared to 65.5% of those without leadership training (p <  0.001). Additionally, participants with leadership training experienced a burnout rate of 29.2%, whereas those without leadership training had a higher rate of burnout of 40.5% (p =  0.02). Conclusions There is a pressing need to develop educational opportunities for leadership in neurosurgery, especially for younger neurosurgeons, neurosurgeons working in non-academic centers, in countries and non-academic institutions where leadership education is less accessible. Leadership education is associated with increased numbers of neurosurgical leaders at all levels as well as reduced levels of burnout.

Prokineticin-2 and Procalcitonin\'s Diagnostic Accuracy for Sepsis in Critically Ill Patients: A Prospective Observational Study

Up-regulation of MAPK14-related lncRNAs in the circulation of migraineurs

Structure–property relations of binary ferrite melts

Molten ferrite systems are used in the smelting and refining processes in steelmaking, to reduce the loss of metals in slags and to accelerate reaction rates. Here, high-energy x-ray diffraction experiments have been performed on aerodynamically levitated molten spheres of 43BaO–57FeOX and 43SrO–57FeOX at 1873 K using laser beam heating. The composition was varied within the range of x = 1–1.5 by changing the oxygen partial pressure of the levitation gas. The corresponding x-ray pair distribution functions have been interpreted using empirical potential structure refinement (EPSR) modeling. In oxygen-rich melts (x = 1.5), our EPSR models indicate very similar structures for the different alkaline-earth liquids, with both the Ba–O and Sr–O coordination numbers to be ∼8.4 and the total Fe–O coordination numbers ∼5.7. However, our models show that in reducing environments, the Fe3+ and Fe2+ ions exhibit very different behaviors in the Ba- and Sr-ferrite liquids. In the Ba-ferrite melt, the Fe3+–O coordination number decreases from 5.7 (at x = 1.5) to 5.2 (at x = 1.07), whereas Fe2+–O remains constant at ∼5.0 across the same compositional range. In the Sr melts, both the Fe2+–O and Fe3+–O coordination numbers rise from ∼5.7 (at x = 1.5) to 6.3 (at x = 1.07). All models show the structures to be heterogeneous with intertwined nanometer sized clusters or channels of Ba/Sr–O and Fe–O polyhedra that grow as oxygen content is reduced. Changes in the viscosity and electrical properties are interpreted in terms of the number of bridging and non-bridging oxygens associated with FeO4 tetrahedra and concentration of charge carriers, respectively.

Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering

We report the detection of atomic oxygen and quantitative measurements of its electronic Raman coherence decays in flames and low-temperature plasmas using time-resolved hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering (CARS). Atomic oxygen was detected using the Raman transitions between the spin–orbit coupled triplet ground states. Atomic oxygen was generated in an H2/O2/Ar diffusion flame and an O2/Ar pulsed plasma discharge. Single exponential decays were observed for the O(3P2)–O(3P1) Raman transition at 158.3 cm−1 and the O(3P2)–O(3P0) Raman transition at 227 cm−1. From the decay measurements, the atomic O Raman linewidths were obtained from 25 to 150 Torr in non-equilibrium plasma and at 760 Torr in a flame. Enhanced signal-to-noise ratios (SNRs) of atomic oxygen and atomic to molecular oxygen signal contrasts were obtained by taking advantage of electronic triplet coherence beating. Enhancement of up to seven times in the atomic O SNR was observed. We also found that the dephasing rates of O2(v = 0–3, N = 37) were similar, which provides evidence for the assumption that vibrational excitation does not influence the dephasing of diatomic molecular rotational CARS transitions.

Incidence and factors associated with SARS-CoV-2 infection and re-infection among people experiencing homelessness in Toronto, Canada: A prospective cohort study

People experiencing homelessness are at elevated risk of SARS-CoV-2 infection, yet estimates generally exclude re-infections and rely on data sources affected by testing policies or study timing. In this prospective cohort study, we report incidence of SARS-CoV-2 infection and re-infections over time using a combination of community-based and study-administered testing, and assessed individual and housing-related factors associated with new infection. Individuals experiencing homelessness were randomly selected from 62 sites across Toronto, Canada, between June and September 2021. Participants provided detailed surveys and biological samples to test for SARS-CoV-2 (by RT-PCR and ELISA) every three months for one year. Self-reported data were verified and augmented through linkage to health administrative databases. Among 640 participants who completed 2,401 interviews, we identified 613 SARS-CoV-2 infection events, representing an incidence rate of 35.3 infections/100-person years (95% CI 31.6-39.4) prior to the onset of Omicron and 97.2 infections/100 person-years (95% CI 86.8-108.8) after Omicron. Nearly 30% (n = 182) of these events were re-infections. In multivariable models, post-Omicron interviews (adjusted rate ratio [aRR] 3.54 [95% CI 3.12-4.02]), history of prior COVID-19 infection (1 infection aRR 2.55 [95% CI 2.29-2.83]; 2 + infections aRR 2.28 [95% CI 1.80-2.89]) and residing in high- or moderate-exposure risk (congregate and shared) housing settings (high-exposure aRR 1.74 [95% CI 1.43-2.11]; moderate-exposure aRR 1.39 [1.15-1.68]) were most significantly associated with new infection. Our findings highlight that existing reports significantly underestimate SARS-CoV-2 infection burden among people experiencing homelessness, but confirms previously reported factors associated with infection, including congregate and shared housing settings. Reducing reliance on overcrowded emergency housing is necessary to reduce infection incidence in this population as well as associated inequities in downstream acute and chronic complications.

Validity of MACOCHA Score in Predicting First-pass Success of Endotracheal Intubation in Emergency Department: An Observational Study

CGRPβ suppresses the pathogenesis of ulcerative colitis via the immunoproteasome

Thermoelectric properties of penta-InP5: A first-principles and machine learning study

Smart wearable devices that harvest energy from ambient sources, such as body heat, are gaining significant attention due to their potential in diverse applications. Thermoelectric (TE) materials, which convert thermal energy to electrical power, are critical for these devices, yet achieving both high TE performance and mechanical flexibility remains a significant challenge. Here, we investigate the TE properties of the penta-InP5 monolayer, a novel two-dimensional material, using first-principles calculations integrated with machine learning potentials. We show that penta-InP5 achieves a remarkable figure of merit, with values of 0.51 and 0.42 for hole and electron doping, respectively, at room temperature. Additionally, the material demonstrates remarkable mechanical properties, with an in-plane stiffness of 52 N/m and a fracture strain of 23% for the uniaxial strain. These findings suggest that penta-InP5 is a promising candidate for flexible, high-performance TE applications, advancing the potential of wearable energy-harvesting devices.