Self-consistent Validation for Machine Learning Electronic Structure

Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world scenarios. To address this issue, a technique has been proposed to estimate the accuracy of the predictions. This method integrates machine learning with self-consistent field methods to achieve both low validation cost and interpret-ability. This, in turn, enables exploration of the model's ability with active learning and instills confidence in its integration into real-world studies.Comment: 6 pages, 4 figure

Association of Elevated Serum Uric Acid with Nerve Conduction Function and Peripheral Neuropathy Stratified by Gender and Age in Type 2 Diabetes Patients

Background: The relationship between serum uric acid (SUA) level and diabetic peripheral neuropathy (DPN) remains controversial. We aimed to investigate the association between SUA level and DPN and evaluate the effects of SUA level on nerve conduction function via electromyography in patients with type 2 diabetes (T2DM), stratified by gender and age. Methods: This cross-sectional study included 647 inpatients with T2DM from the First Affiliated Hospital of Wenzhou Medical University between February 2017 and October 2020. The diagnosis of DPN was confirmed according to the Toronto Expert Consensus. Clinical data, SUA level, and nerve conduction parameters were obtained from electronic medical records. Results: A total of 647 patients with T2DM were included, and 471 patients were diagnosed with DPN. The level of SUA was higher in the DPN group than in the Non-DPN group (330.58 ± 99.67 vs. 309.16 ± 87.04, p < 0.05). After adjustment, a higher SUA level was associated with the presence of DPN [odds ratio (OR) 1.003, 95% confidence interval (CI), 1.001–1.005; p = 0.017]. The area under the curve for the prediction of DPN was 0.558 (95% CI, 0.509–0.608; p = 0.022), and the optimized cut-off of SUA level was 297.5 µmol/L. The SUA > 297.5 µmol/L level was independently associated with DPN in the male subgroup (OR 2.507, 95% CI, 1.405–4.473; p = 0.002) rather than in the female subgroup. Besides, SUA > 297.5 µmol/L was independently associated with DPN in the younger subgroup (age < 65 years) (OR 2.070, 95% CI, 1.278–3.352; p = 0.003) rather than in the older subgroup. In multiple linear regression analysis, SUA was significantly correlated with certain nerve conduction study parameters in the all patients group, and was also observed in the male and younger subgroups. Conclusions: Elevated SUA was independently associated with poorer nerve conduction functions, and hyperuricemia was also significantly associated with a higher risk of developing DPN in T2DM patients, especially in male and younger patients

Preparation of Reed Straw-Based Panels Bonded by Soy-Based Adhesives: Optimization via Response Surface Methodology

The optimization of manufacturing conditions for reed straw-based particleboard by soy-based adhesive was performed through response surface methodology. The interactions of various conditions, including adhesive amount, hot-pressing temperature, and hot-pressing time on wet internal bonding strength were investigated. A 3-level-3-factor Box–Behnken design was used to test the optimal preparation conditions of reed straw particleboard. The polynomial regression model for manufacturing conditions had a very significant level (p<0.01). In addition, the determination coefficient (R2) and the adjust determination coefficient (R2) of this model were found to be 0.969 and 0.9292, respectively. The conditions optimized by the model were 25% of adhesive amount, 138°C of hot-pressing temperature, and 27 min of hot-pressing time. Under the optimal conditions, validation tests were performed, and the average value of parallel experiments was 0.17 ± 0.02 MPa. Moreover, the thickness swelling of water absorption after soaking and mechanical properties (MOE and MOR) of samples prepared under optimized conditions were further measured, which all met the requirement of Type P6 particleboard. It could provide an efficient method for massive production of reed straw particleboard

Curing Dynamics of Soy Flour-Based Adhesives Enhanced by Waterborne Polyurethane

In this paper, thermogravimetric (TG) analysis was carried out to make clear the curing properties of soy flour-based adhesives (SFAs) enhanced by waterborne polyurethane (WPU) with different addition levels. The kinetic parameters were evaluated by a thermal dynamics method, including activation energy and preexponential factor. In addition, the structure characteristics of both soy flour and modified soy flour-based adhesives were tested by Fourier transform infrared spectroscopy (FTIR). The results revealed that the FTIR spectra of pristine soy flour-based adhesives were different from those of soy flour after alkali treatment and waterborne polyurethane modification. Furthermore, there were four main degradation phases in the derivative thermogravimetric (DTG) curves of modified soy-based adhesives while there were two phases of a defatted soy flour sample. The kinetics analysis demonstrated that the curing process could be described as a consecutive first-order curing process. Moreover, with the addition level of WPU growing, the apparent activation energy of each phase of the curing process was increasing compared with that in pristine soy-based adhesives

Contrasting Electron and Hole Transfer Dynamics from CH(NH2)2PbI3 Perovskite Quantum Dots to Charge Transport Layers

In this work, the ultrafast transient absorption spectroscopy (TAs) was utilized to first investigate the charge transfer from the emerging FAPbI3 (FA = CH(NH2)2) perovskite quantum dots (PQDs) to charge transport layers. Specifically, we compared the TAs in pure FAPbI3 PQDs, PQDs grown with both electron and hole transfer layers (ETL and HTL), and PQDs with only ETL or HTL. The TA signals induced by photoexcited electrons decay much faster in PQDs samples with the ETL (~20 ps) compared to the pure FAPbI3 PQDs (&gt;1 ns). These results reveal that electrons can effectively transport between coupled PQDs and transfer to the ETL (TiO2) at a time scale of 20 ps, much faster than the bimolecular charge recombination inside the PQDs (&gt;1 ns), and the electron transfer efficiency is estimated to be close to 100%. In contrast, the temporal evolution of the TA signals in the PQDs with and without HTL exhibit negligible change, and no substantive hole transfer to the HTL (poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine], PTAA) occurs within 1 ns. The much slower hole transfer implies the further potential of increasing the overall photo-carrier conversion efficiency through enhancing the hole diffusion length and fine-tuning the coupling between the HTL and PQDs

H-Bonding Room Temperature Phosphorescence Materials via Facile Preparation for Water-Stimulated Photoluminescent Ink

Pure organic room-temperature phosphorescence (RTP) materials built upon noncovalent interactions have attracted much attention because of their high efficiency, long lifetime, and stimulus-responsive behavior. However, there are limited reports of noncovalent RTP materials because of the lack of specific design principles and clear mechanisms. Here, we report on a noncovalent material prepared via facile grinding that can emit fluorescence and RTP emission differing from their components&rsquo; photoluminescent behavior. Exciplex can be formed during the preparation process to act as the minimum emission unit. We found that H-bonds in the RTP system provide restriction to nonradiative transition but also enhance energy transformation and energy level degeneracy in the system. Moreover, water-stimulated photoluminescent ink is produced from the materials to achieve double-encryption application with good resolution

PI(4,5)P2 determines the threshold of mechanical force-induced B cell activation

B lymphocytes use B cell receptors (BCRs) to sense the chemical and physical features of antigens. The activation of isotype-switched IgG-BCR by mechanical force exhibits a distinct sensitivity and threshold in comparison with IgM-BCR. However, molecular mechanisms governing these differences remain to be identified. In this study, we report that the low threshold of IgG-BCR activation by mechanical force is highly dependent on tethering of the cytoplasmic tail of the IgG-BCR heavy chain (IgG-tail)to the plasma membrane. Mechanistically, we show that the positively charged residues in the IgG-tail play a crucial role by highly enriching phosphatidylinositol (4,5)-biphosphate (PI(4,5)P2)into the membrane microdomains of IgG-BCRs. Indeed, manipulating the amounts of PI(4,5)P2 within IgG-BCR membrane microdomains significantly altered the threshold and sensitivity of IgG-BCR activation. Our results reveal a lipid-dependent mechanism for determining the threshold of IgG-BCR activation by mechanical force