快速近似计算Shapley值的归因解释方法

Shapley值归因解释方法虽然能更准确量化解释结果, 但过高的计算复杂度严重影响了该方法的实用性. 本文引入KD树重新整理待解释模型的预测数据, 通过在KD树上插入虚节点, 使之满足TreeSHAP算法的使用条件, 在此基础上提出了KDSHAP方法. 该方法解除了TreeSHAP算法仅能解释树结构模型的限制, 将该算法计算Shapley值的高效性放宽到对所有的黑盒模型的解释中, 同时保证了计算准确度. 通过实验对比分析, KDSHAP方法的可靠性, 以及在解释高维输入模型时的适用性.     

珠江口盆地珠一坳陷古近系高自然伽马砂岩形成机制及油气地质意义

运用放射性元素寻找油气是一种非常规油气勘探手段。近年来,在珠江口盆地珠一坳陷富烃凹陷周边古近系钻遇高自然伽马(GR)砂岩,其GR值(100~300 API)甚至大于同区泥岩的GR值(100~200 API)。为了弄清该特殊现象背后的地质意义,对珠江口盆地珠一坳陷古近系高自然伽马砂岩开展了铀(U)、钍(Th)、钾(K)等3种元素含量与GR值的相关趋势线分析,从井震特征、岩性特征及矿物成分特征等入手分析了砂岩GR值增高的主要原因及成因机制,探讨了放射性元素聚集的条件、运移通道、驱动力以及油气意义。结果表明:西江、惠州地区由U含量增高导致砂岩GR值偏高,恩平、番禺地区由K,Th含量增高导致砂岩GR值偏高;砂岩GR值增高有两大成因机制,一是地下流体带来的放射性元素离子U4+在氧化-还原面处富集后导致地层GR值偏高,这种特殊现象说明在具有连通基底大断裂旁的圈闭中,U4+的富集指示了曾经油气的存在,证实了研究区油气运移通道的有效性,对于油气藏的预测有着非常重要的指导性意义,二是地表流体带来的含放射性元素的矿物大量沉积后导致地层GR值偏高,含放射性元素矿物性质不稳定,可指示近源供给的存在,对于判断物源及沉积环境有着非常重要的意义。该研究成果为预测研究区油气成藏有利区带提供了依据。     

Korean automatic spacing using pretrained transformer encoder and analysis

Automatic spacing in Korean is used to correct spacing units in a given input sentence. The demand for automatic spacing has been increasing owing to frequent incorrect spacing in recent media, such as the Internet and mobile networks. Therefore, herein, we propose a transformer encoder that reads a sentence bidirectionally and can be pretrained using an out-of-task corpus. Notably, our model exhibited the highest character accuracy (98.42%) among the existing automatic spacing models for Korean. We experimentally validated the effectiveness of bidirectional encoding and pretraining for automatic spacing in Korean. Moreover, we conclude that pretraining is more important than fine-tuning and data size.     

Development of Phosphodiesterase–Protein-Kinase Complexes as Novel Targets for Discovery of Inhibitors with Enhanced Specificity

Phosphodiesterases (PDEs) hydrolyze cyclic nucleotides to modulate multiple signaling events in cells. PDEs are recognized to actively associate with cyclic nucleotide receptors (protein kinases, PKs) in larger macromolecular assemblies referred to as signalosomes. Complexation of PDEs with PKs generates an expanded active site that enhances PDE activity. This facilitates signalosome-associated PDEs to preferentially catalyze active hydrolysis of cyclic nucleotides bound to PKs and aid in signal termination. PDEs are important drug targets, and current strategies for inhibitor discovery are based entirely on targeting conserved PDE catalytic domains. This often results in inhibitors with cross-reactivity amongst closely related PDEs and attendant unwanted side effects. Here, our approach targeted PDE–PK complexes as they would occur in signalosomes, thereby offering greater specificity. Our developed fluorescence polarization assay was adapted to identify inhibitors that block cyclic nucleotide pockets in PDE–PK complexes in one mode and disrupt protein-protein interactions between PDEs and PKs in a second mode. We tested this approach with three different systems—cAMP-specific PDE8–PKAR, cGMP-specific PDE5–PKG, and dual-specificity RegA–R_D complexes—and ranked inhibitors according to their inhibition potency. Targeting PDE–PK complexes offers biochemical tools for describing the exquisite specificity of cyclic nucleotide signaling networks in cells.     

Acquisition and Spread of Antimicrobial Resistance: A tet(X) Case Study

Understanding the mechanisms leading to the rise and dissemination of antimicrobial resistance (AMR) is crucially important for the preservation of power of antimicrobials and controlling infectious diseases. Measures to monitor and detect AMR, however, have been significantly delayed and introduced much later after the beginning of industrial production and consumption of antimicrobials. However, monitoring and detection of AMR is largely focused on bacterial pathogens, thus missing multiple key events which take place before the emergence and spread of AMR among the pathogens. In this regard, careful analysis of AMR development towards recently introduced antimicrobials may serve as a valuable example for the better understanding of mechanisms driving AMR evolution. Here, the example of evolution of tet(X), which confers resistance to the next-generation tetracyclines, is summarised and discussed. Initial mechanisms of resistance to these antimicrobials among pathogens were mostly via chromosomal mutations leading to the overexpression of efflux pumps. High-level resistance was achieved only after the acquisition of flavin-dependent monooxygenase-encoding genes from the environmental microbiota. These genes confer resistance to all tetracyclines, including the next-generation tetracyclines, and thus were termed tet(X). ISCR2 and IS26, as well as a variety of conjugative and mobilizable plasmids of different incompatibility groups, played an essential role in the acquisition of tet(X) genes from natural reservoirs and in further dissemination among bacterial commensals and pathogens. This process, which took place within the last decade, demonstrates how rapidly AMR evolution may progress, taking away some drugs of last resort from our arsenal.     

Multidirectional focus measure for accurate three-dimensional shape recovery of microscopic objects

Shape from focus (SFF) is a technique to recover the shape of an object from multiple images taken at various focus settings. Most of conventional SFF techniques compute focus value of a pixel by applying one of focus measure operators on neighboring pixels on the same image frame. However, in the optics with limited depth of field, neighboring pixels of an image have different degree of focus for curved objects, thus the computed focus value does not reflect the accurate focus level of the pixel. Ideally, an accurate focus value of a pixel needs to be measured from the neighboring pixels lying on tangential plane of the pixel in image space. In this article, a tangential plane on each pixel location (i, j) in image sensor is searched by selecting one of five candidate planes based on the assumption that the maximum variance of focus values along the optical axis is achieved from the neighborhood lying on tangential plane of the pixel (i, j). Then, a focus measure operator is applied on neighboring pixels lying on the searched plane. The experimental results on both the synthetic and real microscopic objects show the proposed method produces more accurate three-dimensional shape in comparison to conventional SFF method that applies focus measures on original image planes.     

Chemoenzymatic Total Synthesis of Sorbicatechol Structural Analogues and Evaluation of Their Antiviral Potential

Sorbicillinoids are fungal polyketides characterized by highly complex and diverse molecular structures, with considerable stereochemical intricacy combined with a high degree of oxygenation. Many sorbicillinoids possess promising biological activities. An interesting member of this natural product family is sorbicatechol A, which is reported to have antiviral activity, particularly against influenza A virus (H1N1). Through a straightforward, one-pot chemoenzymatic approach with recently developed oxidoreductase SorbC, the characteristic bicyclo[2.2.2]octane core of sorbicatechol is structurally diversified by variation of its natural 2-methoxyphenol substituent. This facilitates the preparation of a focused library of structural analogues bearing substituted aromatic systems, alkanes, heterocycles, and ethers. Fast access to this structural diversity provides an opportunity to explore the antiviral potential of the sorbicatechol family.     

Benchmark value determination of energy efficiency indexes for coal-fired power units based on data mining methods

The operational optimisation of coal-fired power units is important for saving energy and reducing losses in the electric power industry. One of the key issues is how to determine the benchmark values of the energy efficiency indexes of the units. Therefore, a new framework for determining these benchmark values is proposed, based on data mining methods. First, the energy efficiency key performance indicators (KPIs) associated with the net coal consumption rate (NCCR) were selected based on the domain knowledge. Second, the decision-making samples with minimal NCCR were acquired with the fuzzy C-means (FCM) clustering algorithm, and the corresponding clustering centres were employed as the benchmark values. Finally, based on the support vector regression (SVR) algorithm, the target values of the NCCR were obtained with the KPIs as input, and the energy saving potential was evaluated by comparing the target values with the historical values of the NCCR. An actual on-duty 1000 MW unit was taken as study unit, and the results show that the energy saving potential is remarkable when the operators adjust the KPIs based on the calculated benchmark values.     

南海北部陆坡天然气水合物成藏特征研究进展分析

南海北部陆坡区域构造地质控制着气源、流体疏导体系、富集空间及储层物性特征,因此,东沙海域、神狐海域、西沙海槽和琼东南盆地的水合物成藏条件及控制因素具有明显差异性。东沙海域深部气体可沿断层、裂缝、不整合面、砂岩疏导层和气烟囱等通道向上运移,并形成天然气水合物,具有渗漏型水合物产出特征;神狐海域水合物成藏与规模巨大的泥底辟活动相关,并与布莱克海台天然气水合物产出特征具有相似性;琼东南盆地中央坳陷带内为天然气水合物发育的重点区,底辟、泥火山或麻坑构造与天然气水合物发育密切相关。     

天然橡胶/顺丁橡胶/丁苯橡胶自润滑喷蜡橡胶材料的性能

在天然橡胶(NR)/顺丁橡胶(BR)/丁苯橡胶(SBR)为基体的自润滑喷蜡橡胶材料中加入芥酸酰胺,考察芥酸酰胺作为润滑剂时对NR/BR/SBR自润滑喷蜡橡胶材料的硫化特性、力学性能、门尼黏度、摩擦系数及耐老化性能的影响。结果表明,与未加芥酸酰胺的胶料相比,当芥酸酰胺用量为10份时,胶料转矩减小,焦烧时间和正硫化时间缩短,扯断伸长率从388%增加至523%,拉伸强度降低了21.36%,邵尔A硬度、压缩永久变形分别下降5.56%和8.74%,动、静摩擦系数分别减小23.46%和24.82%,门尼黏度降低20.89%,耐热氧老化性能下降。硫化胶拉伸100%停放5 min后,表面出现明显的白色润滑膜,胶料流动性变好,各组分分散得更均匀,断面更光滑。