Directly predicting N_(2) electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

Electrocatalytic nitrogen reduction to ammonia has garnered significant attention with the blooming of single-atom catalysts(SACs),showcasing their potential for sustainable and energy-efficient ammonia production.However,cost-effectively designing and screening efficient electrocatalysts remains a challenge.In this study,we have successfully established interpretable machine learning(ML)models to evaluate the catalytic activity of SACs by directly and accurately predicting reaction Gibbs free energy.Our models were trained using non-density functional theory(DFT)calculated features from a dataset comprising 90 graphene-supported SACs.Our results underscore the superior prediction accuracy of the gradient boosting regression(GBR)model for bothΔg(N_(2)→NNH)andΔG(NH_(2)→NH_(3)),boasting coefficient of determination(R^(2))score of 0.972 and 0.984,along with root mean square error(RMSE)of 0.051 and 0.085 eV,respectively.Moreover,feature importance analysis elucidates that the high accuracy of GBR model stems from its adept capture of characteristics pertinent to the active center and coordination environment,unveilling the significance of elementary descriptors,with the colvalent radius playing a dominant role.Additionally,Shapley additive explanations(SHAP)analysis provides global and local interpretation of the working mechanism of the GBR model.Our analysis identifies that a pyrrole-type coordination(flag=0),d-orbitals with a moderate occupation(N_(d)=5),and a moderate difference in covalent radius(r_(TM-ave)near 140 pm)are conducive to achieving high activity.Furthermore,we extend the prediction of activity to more catalysts without additional DFT calculations,validating the reliability of our feature engineering,model training,and design strategy.These findings not only highlight new opportunity for accelerating catalyst design using non-DFT calculated features,but also shed light on the working mechanism of"black box"ML model.Moreover,the model provides valuable guidance for catalytic material design in multiple proton-electron coupling reactions,particularly in driving sustainable CO_(2),O_(2),and N_(2) conversion.

Panel Discussion on“Development Trends of Computer Science in the New Era”

At the panel session of the 3rd Global Forum on the Development of Computer Science,attendees had an opportunity to deliberate recent issues affecting computer science departments as a result of the recent growth in the field.6 heads of university computer science departments participated in the discussions,including the moderator,Professor Andrew Yao.The first issue was how universities are managing the growing number of applicants in addition to swelling class sizes.Several approaches were suggested,including increasing faculty hiring,implementing scalable teaching tools,and working closer with other departments through degree programs that integrate computer science with other fields.The second issue was about the position and role of computer science within broader science.Participants generally agreed that all fields are increasingly relying on computer science techniques,and that effectively disseminating these techniques to others is a key to unlocking broader scientific progress.

含奥沙利铂化学治疗方案对Ⅱ期结直肠癌患者肝纤维化的影响

目的探讨含奥沙利铂的化学治疗方案对Ⅱ期结直肠癌患者肝纤维化的影响。方法收集123例Ⅱ期结直肠癌患者的数据,将接受含奥沙利铂化学治疗方案者纳入化学治疗组(85例),无接受化学治疗或未完成化学治疗疗程者纳入非化学治疗组(38例),比较2组术前及术后3个月、6个月、1年的肝损害情况,包括谷草转氨酶-血小板比指数(APRI)、基于因子的纤维化指数(FIB-4)、肝体积、脾体积和肝密度,及其他不良反应情况。结果化学治疗组患者术后3个月、6个月和12个月的APRI值和FIB-4均较术前升高(P均<0.017);肝密度和脾体积在术后3、6个月较术前升高(P均<0.017),术后12个月时降至术前水平;肝体积术前术后比较差异无统计学意义(P>0.017)。非化学治疗组的APRI、FIB-4、肝密度、肝体积和脾体积术前术后比较差异均无统计学意义(P均>0.017)。化学治疗组患者治疗后的APRI和肝密度值高于非化学治疗组患者(P均<0.05);化学治疗组患者术后6个月(即化学治疗结束时)的FIB-4高于非化学治疗组患者(P<0.05)。结论Ⅱ期结直肠癌术后使用含奥沙利铂的化学治疗方案会导致肝纤维化,其影响在化学治疗结束时达到峰值,但或可在术后1年内逐渐恢复。

咪唑类离子液体与酪氨酸相互作用及机理的密度泛函理论研究

离子液体的物理化学性质稳定且结构可调,被认为是潜在的新一代绿色高效生物分子溶剂。本文通过密度泛函理论研究了系列咪唑基离子液体与两性离子型氨基酸(酪氨酸)的相互作用及机理。利用对称微扰理论(SAPT)、分子中的原子理论(AIM)及约化密度梯度函数(RDG),分析了氢键作用、静电力、诱导力和色散力对离子液体-氨基酸体系相互作用的贡献。计算结果表明静电作用对于阴、阳离子与酪氨酸的相互作用占主导地位。对于系列阳离子而言,具有不同的甲基取代位点和烷基侧链长度对不同的相互作用模式会产生显著影响。其中,当甲基位于咪唑环的C2位点时,诱导力与色散力占比差别较小;当甲基取代位于咪唑环的N3位点时,诱导力与色散力占比差别较大。产生这一差异的原因在于当甲基位于C2位时,氢键、咪唑环与苯环之间的π^(+)–π作用为主要作用模式,而甲基取代位为N3位时,氢键和烷基链与苯环之间的C_(Alkyl)―H…π作用则成为主导。进一步获得离子对-酪氨酸的相互作用能变化趋势与阳离子-酪氨酸的变化趋势一致,阴阳离子的共同作用使其与酪氨酸结合更稳定。该研究结果阐明了离子液体中阳离子氢键位点及侧链长度差异对于离子液体-酪氨酸体系的相互作用模式的影响机制,为高效分离氨基酸的功能性离子液体的设计和筛选提供了新思路。

Protic vs aprotic ionic liquid for CO2 fixation:A simulation study

The cycloaddition of CO2 with epoxides catalyzed by ionic liquids(ILs)has been a widely ongoing studied hot topic over the years.Recent experimental research has shown that the protic ionic liquids(PILs)behave stronger hydrogen proton donating ability than aprotic ionic liquids(APILs),and can effectively catalyze the cycloaddition of CO2.Unfortunately,the mechanistic explanation remains primarily unraveled.Herein,a detailed simulation study on the cycloaddition reaction catalyzed by PIL([HDBU][Mim])in comparison with APIL([MeDBU][Mim])re-action catalysts was conducted,including the three-step route(ring-opening of PO(propylene oxide),insertion of CO2 and ring-closure of propylene carbonate(PC))and two-step route(simultaneously ring-opening of PO and addition of CO2,and then ring-closure of PC).Based on the activation energy barrier of the rate-determining step,PIL preferentially activates PO as the optimal route for the reaction with the energy barrier of 23.2 kcal mol-1,while that of APIL is 31.2 kcal mol-1.The role of[HDBU]+in the reaction was also explored and found that the direct formation of intermolecular hydrogen bond(H-bond)between[HDBU]+and the reactants(PO+CO2)was unfavorable for the reaction,while the cooperation with the anion[Mim]-to assist indirectly was more conducive.To fully consider the reaction microenvironment of ILs,ONIOM calculation was used to study the solvent effect.At last,the above conclusions were further verified by the analysis of intermediates with charge,non-covalent interaction(NCI),and atoms in molecules(AIM)methods.The computational findings show that ILs studied in this work have dual functions of catalyst and solvent,enabling a microscopic understanding of the ILs catalyst for CO2 utilization as well as providing guidance for the rational design of more efficient ILs-based catalysts.

Geographical differences of leaf traits of the endangered plant Litsea coreana Levl.var.sinensis and its relationship with climate

Seventeen morphological and anatomical characteristics of the leaves were selected from five natural populations to explore the variation in leaf traits of Lits ea core ana var.sinensis and the effects of geographical environment on these variations.Nested analysis of variance,multiple comparisons,principal component analysis(PCA),and correlation analysis were conducted to explore the variations within and between populations and their correlation with geographical and climatic factors.Significant differences in the 17 leaf traits were observed within and among populations.On average,the relative contribution of within population variation to total variation was 24.8%,which was lower than among population variation(54.6%).The average differentiation coefficient of the traits was 65.8%,and the average coefficient of variation 11.8%,ranging from6.7%for main vein thickness to 21.4%for petiole length.The PC A results showed that morphological characteristics were divided into two categories,and the level of variation was greater than that of leaf anatomy.Most of the leaf traits were significantly correlated with geography and climate and showed a gradual variation with longitude,latitude,and altitude.In areas with high temperatures,less rainfall,and strong seasonal rainfall,the leaves are larger,longer and thicker.This study shows that variations in leaf traits of L.coreana var.sinensis mainly come from variations among populations.The level of trait differentiation among populations is high and the level of variation within populations low.These findings help further understand leaf morphological characteristics of this species and can provide a valuable reference for the protection and sustainable utilization of this natural resource.

High CO_(2) absorption capacity of metal-based ionic liquids: A molecular dynamics study

The absorption of CO_(2)is of importance in carbon capture,utilization,and storage technology for greenhouse gas control.In the present work,we clarified the mechanism of how metal-based ionic liquids (MBILs),Bmim[XCl_(n)]_(m)(X is the metal atom),enhance the CO_(2)absorption capacity of ILs via performing molecular dynamics simulations.The sparse hydrogen bond interaction network constructed by CO_(2)and MBILs was identified through the radial distribution function and interaction energy of CO_(2)-ion pairs,which increase the absorption capacity of CO_(2)in MBILs.Then,the dynamical properties including residence time and self-diffusion coefficient confirmed that MBILs could also promote the diffusion process of CO_(2)in ILs.That's to say,the MBILs can enhance the CO_(2)absorption capacity and the diffusive ability simultaneously.Based on the analysis of structural,energetic and dynamical properties,the CO_(2)absorption capacity of MBILs increases in the order Cl^-→[ZnCl_(4)]^(2-)→[CuCl_(4)]^(2-)→[CrCl_(4)]^-→[FeCl_(4)]^-,revealing the fact that the short metal–Cl bond length and small anion volume could facilitate the performance of CO_(2)absorbing process.These findings show that the metal–Cl bond length and effective volume of the anion can be the effective factors to regulate the CO_(2)absorption process,which can also shed light on the rational molecular design of MBILs for CO_(2)capture and other key chemical engineering processes,such as IL-based gas sensors,nano-electrical devices and so on.

大体积混凝土严寒地区施工中的温度及裂缝控制措施

随着管道建设的发展，在国内所覆盖的区域越来越大，严寒地区建设工程暴露出的问题也越来越多，其中大体积混凝土基础产生的裂缝问题尤其突出。通过实际工程的现场施工管理，从设计计算和施工的角度，分析了造成大体积混凝土裂缝的原因，并提出了如何预防和检查大体积混凝土裂缝的主要技术措施。

Relationship between the Alignment of a Non-Mydriatic Fundus Camera,Anterior Chamber Depth and Axial Length

Purpose:To evaluate the relationship between the position of the focal adjustment knob of a fundus camera and refractive error and biometric data as measured in the same eye.Methods:Normal eyes of patients presenting to clinics at the Beijing Tongren Hospital were examined with a non-mydriatic fundus camera.The position on the focal scale of a knob adjusting the distance between the camera lens and film plane,used to adjust focus the image of the patients fundus relative to the refractive power of the eye,was recorded in degrees.Ocular biometry and refractometry were performed on the same eyes.Results:The study included 136 subjects with a mean age of 36.5 ±19.6 years and a mean refractive error of-1.31 ±2.77 diopters.In univariate analysis,the position of the adjustment knob was significantly associated with refractive error.(P < 0.001;correlation coefficient r=-0.77),axial length.(P<0.001;r=0.65) and anterior chamber depth (P<0.001;r=0.48).After adjustment for age,anterior chamber depth decreased by 0.01 mm(95% confidence interval:0.003,0.017) for change per degree in the position of the adjustment knob.Conclusion:A fundus camera can be used to estimate anterior chamber depth,axial length and refractive error.In a screening setting,a fundus camera operated by a technician may be helpful to detect a shallow anterior chamber and evaluate a potential risk factor for primary angle closure.

离子液体中催化解聚木质素研究现状

木质素是木质纤维素的重要组成部分,在木质纤维素中的含量达15%~35%,仅次于纤维素.木质素是一种具有无定形复杂结构的高分子芳香聚合物,由三种苯丙烷类单体芥子醇、松柏醇和p-香豆醇的酶促脱氢聚合产生.离子液体(ILs)作为一种功能化介质具有高沸点、难挥发、可设计性等特质,对木质素具有较好的溶解能力,这对木质素转化过程中的均相化意义重大.因此,离子液体中催化转化木质素为高附加值化学品的研究越来越受关注.本文综述了离子液体作为溶剂和催化剂将木质素或木质素模型化合物有效转化为增值芳香化合物的相关研究,分析并展望了该领域面临的挑战和机遇.

Adipocyte-derived microvesicles from obese mice induce M1 macrophage phenotype through secreted miR-155

The pro-inflammatory profile of M1 macrophage accumulation in adipose tissue is a central event leading to the metabolic complications of obesity.However,the mechanisms by which M1 macrophages are enriched in adipose tissue during weight gain remain incompletely understood.Here,we investigated the effects of adipocyte-derived microvesicles(ADM)on modulating macrophage phenotype in mice and explored the involved molecular signalling pathways.We found that,compared with ADM from lean mice(SD ADM),ADM from obese mice(HFD ADM)significantly enhanced M1 marker expression.The quantitative RTPCR assay demonstrated that miR-155 was upregulated in both HFD ADM and HFD ADM-treated macrophages.By depleting miR-155 expression in HFD ADM and increasing miR-155 level in SD ADM,we further illustrated that miR-155 in ADM-induced M1 macrophage polarization.Functionally,in contrast to SD ADM,HFD ADM significantly decreased the protein level of SOCS1,a proven miR-155 target,leading to activation of STAT1,and suppression of STAT6 signalling;these effects were reversed by silencing miR-155 in HFD ADM.Furthermore,the supernatant of bone marrow-derived macrophages pre-stimulated with miR-155-bearing ADM interfered with insulin signalling and insulin-induced glucose uptake in adipocytes.Collectively,these results provide the first evidence that M1 macrophage polarization can be mediated by miR-155-bearing ADM,which reciprocally regulates insulin signalling and glucose uptake in adipocytes.Our study reveals a novel mechanism through which obesity induces an imbalance in the M1-to-M2 macrophage ratio in adipose tissue,thus causing chronic inflammation and local insulin resistance.

不同眼轴长度下新型扫频生物测量仪ANTERION与IOLMaster 700测量数据的一致性

目的::观察比较2种扫频生物测量仪ANTERION和IOLMaster 700在不同眼轴长度下的检出率、眼部生物学参数及预测人工晶状体(IOL)度数的一致性。方法::系列病例研究。随机选取2020年11月至2022年3月在山西省眼科医院就诊的白内障患者。对所有患者分别行IOLMaster 700和ANTERION检查,根据IOLMaster 700检测的眼轴(AL)长短分为短眼轴组(AL≤22 mm)、正常眼轴组(22 mm<AL<25 mm)和长眼轴组(AL≥25 mm)。对2种设备测量3组中的AL、前房深度(ACD)、角膜曲率(Kf和Ks)、平均角膜曲率(Km)、散光(度数、J 0、J 45)、中央角膜厚度(CCT)、角膜直径(WTW)、晶状体厚度(LT)以及IOL度数等数据比较均使用配对t检验进行统计学分析。一致性评估采用组内相关系数(ICC)及Bland-Altman法。结果::共纳入患者257例(363眼),其中短眼轴组16例(22眼),正常眼轴组187例(250眼),长眼轴组54例(91眼)。3组中IOLMaster 700的眼轴检出率均高于ANTERION,但差异均无统计学意义(均P>0.05)。3组中除WTW外,其余各生物参数的ICC均大于0.9。2种仪器测量短眼轴组中的CCT(t=-4.99,P<0.001)、ACD(t=9.46,P<0.001)、LT(t=11.25,P<0.001)、Kf(t=-3.46,P=0.003)、Ks(t=-4.87,P<0.001)、Km(t=-5.66,P<0.001)、IOL度数(t=2.70,P=0.014)差异均有统计学意义;测量正常眼轴组中的CCT(t=-17.88,P<0.001)、ACD(t=18.87,P<0.001)、LT(t=8.88,P<0.001)、Kf(t=-9.51,P<0.001)、Ks(t=-10.24,P<0.001)、Km(t=-14.62,P<0.001)、WTW(t=-12.36,P<0.001)、IOL度数(t=9.77,P<0.001)差异均有统计学意义;测量长眼轴组中的AL(t=4.43,P<0.001)、CCT(t=-13.21,P<0.001)、ACD(t=11.72,P<0.001)、LT(t=10.60,P<0.001)、Kf(t=-9.06,P<0.001)、Ks(t=-3.13,P=0.002)、Km(t=-8.80,P<0.001)、WTW(t=-13.25,P<0.001)、IOL度数(t=3.02,P=0.003)差异均有统计学意义。2种仪器测量3组中散光向量分解数据(J 0、J 45)差异均无统计学意义(均P>0.05)。结论::不同眼轴长度下IOLMaster 700对AL的检出率均优于ANTERION,且两者的部分生物学测量数据存在不同程度的差异。

BRSK2 in pancreatic β cells promotes hyperinsulinemia-coupled insulin resistance and its genetic variants are associated with human type 2 diabetes

Brain-specific serine/threonine-protein kinase 2(BRSK2)plays critical roles in insulin secretion andβ-cell biology.However,whether BRSK2 is associated with human type 2 diabetes mellitus(T2DM)has not been determined.Here,we report that BRSK2 genetic variants are closely related to worsening glucose metabolism due to hyperinsulinemia and insulin resistance in the Chinese population.BRSK2 protein levels are significantly elevated inβcells from T2DM patients and high-fat diet(HFD)-fed mice due to enhanced protein stability.Mice with inducibleβ-cell-specific Brsk2 knockout(βKO)exhibit normal metabolism with a high potential for insulin secretion under chow-diet conditions.Moreover,βKO mice are protected from HFD-induced hyperinsulinemia,obesity,insulin resistance,and glucose intolerance.Conversely,gain-of-function BRSK2 in matureβcells reversibly triggers hyperglycemia due toβ-cell hypersecretion-coupled insulin resistance.Mechanistically,BRSK2 senses lipid signals and induces basal insulin secretion in a kinase-dependent manner.The enhanced basal insulin secretion drives insulin resistance andβ-cell exhaustion and thus the onset of T2DM in mice fed an HFD or with gain-of-function BRSK2 inβcells.These findings reveal that BRSK2 links hyperinsulinemia to systematic insulin resistance via interplay betweenβcells and insulin-sensitive tissues in the populations carrying human genetic variants or under nutrient-overload conditions.

Construction of voxel-based Portunus haanii phantom and its absorbed fractions and specific absorbed fractions calculation based on Monte Carlo simulations

Objective:To build the database of the absorbed fractions(AFs)and specific absorbed fractions(SAFs),in order to accurately assess the internal radiation dose in non-human biota.Methods:A voxel-based Portunus haanii phantom was established based on the computed tomography(CT)images.A set of AFs and SAFs were calculated with Monte Carlo toolkit Geant4 for the emission of monoenergetic photons and electrons with energies ranging from 10 keV to 5 MeV.Results:The mass of the voxel-based Portunus haanii phantom(392.2 g)was in agreement with the actual mass(389.2 g),indicating the reliability of the phantom.The calculated AFs and SAFs,based on the voxel-based Portunus haanii phantom,provided precise and reliable data for conducting internal radiation dose calculations specifically tailored to the Chinese Red Swimming Crab(Portunus haanii).The results indicated that the self-AFs and self-SAFs were affected by both the radiation energy and the mass of the source/target organ.Moreover,the AFs and SAFs for cross irradiation,were not only dependent on the energy and the mass of the target organ,but also on the relative position of the source and target organs.Conclusion:These results serve as a valuable resource for accurately evaluating the internal radiation exposure of this species.

Long non-coding RNA MILNR1 retards colorectal cancer growth by inhibiting c-Myc

Dear Editor,Colorectal cancer(CRC)is a prevalent subtype of carcinoma which accounts for about 10%of all cancer diagnosis and is the third leading cause of cancer-related deaths globally[1].However,a great number of pathogenic factors associated with CRC development are still elusive and need further investigation.In the last several years,long non-coding RNAs(lncRNAs)were deemed to be a critical driving force for the progression of CRC[2-6],and c-Myc was discovered to be a functional partner of lncRNAs[7].Nucleoporin 88(NUP88)is a component of nucleoporins,which is upregulated in tumor tissues including CRC[8].It is reported that NUP88 interacts with vimentin and protects its serine residue(Ser83)from dephosphorylation,thereby promoting cell proliferation[9].Another form of vimentin phosphorylation,namely the phosphorylation at Ser39,results in the development of cell migration and tumor metastasis[10].Here we report a lncRNA MILNR1,which was found to be down-regulated in CRC cells,that could regulate NUP88 in cis by interacting with c-Myc and inhibit vimentin phosphorylation and CRC growth.

A Bridge Neural Network-Based Optical-SAR Image Joint Intelligent Interpretation Framework

The current interpretation technology of remote sensing images is mainly focused on single-modal data,which cannot fully utilize the complementary and correlated information of multimodal data with heterogeneous characteristics,especially for synthetic aperture radar(SAR)data and optical imagery.To solve this problem,we propose a bridge neural network-(BNN-)based optical-SAR image joint intelligent interpretation framework,optimizing the feature correlation between optical and SAR images through optical-SAR matching tasks.It adopts BNN to effectively improve the capability of common feature extraction of optical and SAR images and thus improving the accuracy and application scenarios of specific intelligent interpretation tasks for optical-SAR/SAR/optical images.Specifically,BNN projects optical and SAR images into a common feature space and mines their correlation through pair matching.Further,to deeply exploit the correlation between optical and SAR images and ensure the great representation learning ability of BNN,we build the QXS-SAROPT dataset containing 20,000 pairs of perfectly aligned optical-SAR image patches with diverse scenes of high resolutions.Experimental results on optical-to-SAR crossmodal object detection demonstrate the effectiveness and superiority of our framework.In particular,based on the QXSSAROPT dataset,our framework can achieve up to 96%high accuracy on four benchmark SAR ship detection datasets.

Next Decade of Telecommunications Artificial Intelligence

It has been an exciting journey since the mobile communications and artificial intelligence(AI)were conceived in 1983 and 1956.While both fields evolved independently and profoundly changed communications and computing industries,the rapid convergence of 5th generation mobile communication technology(5G)and AI is beginning to significantly transform the core communication infrastructure,network management,and vertical applications.The paper first outlined the individual roadmaps of mobile communications and AI in the early stage,with a concentration to review the era from 3rd generation mobile communication technology(3G)to 5G when AI and mobile communications started to converge.With regard to telecommunications AI,the progress of AI in the ecosystem of mobile communications was further introduced in detail,including network infrastructure,network operation and management,business operation and management,intelligent applications towards business supporting system(BSS)&operation supporting system(OSS)convergence,verticals and private networks,etc.Then the classifications of AI in telecommunication ecosystems were summarized along with its evolution paths specified by various international telecommunications standardization organizations.Towards the next decade,the prospective roadmap of telecommunications AI was forecasted.In line with 3rd generation partnership project(3GPP)and International Telecommunication Union Radiocommunication Sector(ITU-R)timeline of 5G&6th generation mobile communication technology(6G),the network intelligence following 3GPP and open radio access network(O-RAN)routes,experience and intent-based network management and operation,network AI signaling system,intelligent middle-office based BSS,intelligent customer experience management and policy control driven by BSS&OSS convergence,evolution from service level agreement(SLA)to experience level agreement(ELA),and intelligent private network for verticals were further explored.The paper is concluded with the vision that AI will reshape the future beyond 5G(B5G)/6G landscape,and we need pivot our research and development(R&D),standardizations,and ecosystem to fully take the unprecedented opportunities.