Fine Splitting in Charmonium Spectrum with Channel Coupling Effect

We study the fine splitting in charmonium spectrum in quark model with the channel coupling effect, including $DD$, $DD^*$, $D^*D^*$ and $D_sD_s$, $D_sD_s^*$, $D_s^*D_s^*$ channels. The interaction for channel coupling is constructed from the current-current Lagrangian related to the color confinement and the one-gluon exchange potentials. By adopting the massive gluon propagator from the lattice calculation in the nonperturbative region, the coupling interaction is further simplified to the four-fermion interaction. The numerical calculation still prefers the assignment $1^{++}$ of X(3872).Comment: Submitted to Chinese Physics

Simultaneous determination of captopril and hydrochlorothiazide by time-resolved chemiluminescence with artificial neural network calibration

AbstractThe combined use of chemometrics and chemiluminescence (CL) measurements, with the aid of the stopped-flow mixing technique, developed a simple time-resolved CL method for the simultaneous determination of captopril (CPL) and hydrochlorothiazide (HCT). The stopped-flow technique in a continuous-flow system was employed in this work in order to emphasize the kinetic differences between the two analytes in cerium (IV)-rhodamine 6G CL system. After the flow was stopped, an initial rise of CL signal was observed for HCT standards, while a direct decay of CL signal was obtained for CPL standards. The mixed CL signal was monitored and recorded on the whole process of continuousflow/stopped-flow, and the obtained data were processed by the chemometric approach of artificial neural network. The relative prediction error (RPE) of CPL and HCT was 5.9% and 8.7%, respectively. The recoveries of CPL and HCT in tablets were found to fall in the range between 95% and 106%. The proposed method was successfully applied to the simultaneous determination of CPL and HCT in a compound pharmaceutical formulation

An open unified deep graph learning framework for discovering drug leads

Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving the establishment of models for each stage, followed by multi-stage multi-model integration. However, this is non-ideal, as clumsy integration of incompatible models increases research overheads, and may even reduce success rates in drug discovery. Facilitating compatibilities requires establishing inherent model consistencies across lead discovery stages. Towards that effect, we propose an open deep graph learning (DGL) based pipeline: generative adversarial feature subspace enhancement (GAFSE), which first unifies the modeling of these stages into one learning framework. GAFSE also offers standardized modular design and streamlined interfaces for future expansions and community support. GAFSE combines adversarial/generative learning, graph attention network, graph reconstruction network, and optimizes the classification/regression loss, adversarial/generative loss, and reconstruction loss simultaneously. Convergence analysis theoretically guarantees model generalization performance. Exhaustive benchmarking demonstrates that the GAFSE pipeline achieves excellent performance across almost all lead discovery stages, while also providing valuable model interpretability. Hence, we believe this tool will enhance the efficiency and productivity of drug discovery researchers.Comment: This article is used as the preliminary studies for the application of Lee Kuan Yew Postdoctoral Fellowship (LKYPDF) 2023 in Singapore. All rights reserve