Towards a unified recurrent neural network theory: The uniformly pseudo-projection-anti-monotone net

In the past decades, various neural network models have been developed for modeling the behavior of human brain or performing problem-solving through simulating the behavior of human brain. The recurrent neural networks are the type of neural networks to model or simulate associative memory behavior of human being. A recurrent neural network (RNN) can be generally formalized as a dynamic system associated with two fundamental operators: one is the nonlinear activation operator deduced from the input-output properties of the involved neurons, and the other is the synaptic connections (a matrix) among the neurons. Through carefully examining properties of various activation functions used, we introduce a novel type of monotone operators, the uniformly pseudo-projectionanti-monotone (UPPAM) operators, to unify the various RNN models appeared in the literature. We develop a unified encoding and stability theory for the UPPAM network model when the time is discrete. The established model and theory not only unify but also jointly generalize the most known results of RNNs. The approach has lunched a visible step towards establishment of a unified mathematical theory of recurrent neural networks.     

陶瓷材料在压剪联合冲击加载下动态响应的实验研究

 应用57 mm压剪炮和双磁场IMPS粒子测试系统对95%的Al₂O₃陶瓷材料在压剪联合加载条件下的力学行为进行了实验研究,测量得到了材料内部压缩波（P波）、剪切波（S波）的加载、卸载和传播规律。对剪切波的衰减随载荷的变化进行了研究,初步得到95% Al₂O₃陶瓷材料在压剪联合载荷冲击下发生损伤的纵向应力阀值是4.86 GPa。     

侧链基团对聚合物薄膜瞬态发光性能的影响

采用飞秒激光光谱技术比较研究了两种卟啉侧链聚合物:卟啉丙烯酸酯-苯乙烯共聚物P[(por)A-S]和卟啉铁(Ⅲ)丙烯酸酯-苯乙烯共聚物P[(por)FeA-S]的瞬态发光性能。并采用纳秒激光光谱技术测量了小分子卟啉(TPP)的荧光动力学过程。结果表明:P[(por)FeA-S]具有比P[(por)A-S]快得多的荧光弛豫过程,而P[(por)A-S]的荧光寿命远小于小分子卟啉的荧光寿命。对上述过程进行了分析,P[(por)A-S]的荧光衰变主要来源于聚合物分子链间的相互作用;而P[(por)FeA-S]的荧光衰变除了来源于聚合物分子链间的相互作用外,中央金属离子与配位体之间的电荷转移也对卟啉发色基团的激发态超快无辐射弛豫具有重要的影响,对上述过程的产生机理进行了讨论。     

Drug Design—Past,Present, Future

Drug design is a complex pharmaceutical science with a long history. Many achievements have been made in the field of drug design since the end of 19th century, when Emil Fisher suggested that the drug–receptor interaction resembles the key and lock interplay. Gradually, drug design has been transformed into a coherent and well-organized science with a solid theoretical background and practical applications. Now, drug design is the most advanced approach for drug discovery. It utilizes the innovations in science and technology and includes them in its wide-ranging arsenal of methods and tools in order to achieve the main goal: discovery of effective, specific, non-toxic, safe and well-tolerated drugs. Drug design is one of the most intensively developing modern sciences and its progress is accelerated by the implication of artificial intelligence. The present review aims to capture some of the most important milestones in the development of drug design, to outline some of the most used current methods and to sketch the future perspective according to the author’s point of view. Without pretending to cover fully the wide range of drug design topics, the review introduces the reader to the content of Molecules’ Special Issue “Drug Design—Science and Practice”.     

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied widely for describing energetic crystals—classic FFs, consistent FFs, and reactive FFs (ReaxFF). The basic principle of each type of FF is briefed and compared, with the application introduced, predicting polymorph, morphology, thermodynamics, vibration spectra, thermal property, mechanics, and reactivity. Finally, the advantages and disadvantages of these FFs are summarized, and some directions of future development are suggested.     

脉动热管的毛细管结构和尺度效应实验研究

脉动热管的毛细管结构变化如何影响其性能是研究者关注的问题.本文对毛细管截面为正方形和正三角形,水力直径范围为1 mm左右的回路型脉动热管的传热性能进行了实验研究.结果表明,角管脉动热管的倾角变化时,底加热明显优于顶加热;三角形截面脉动热管的热阻比正方形截面脉动热管的热阻更低.脉动热管在水力直径为1.5 mm时比1mm时的性能要好.实验研究为理论分析打下了基础.     

竖直矩形微槽内的特殊干涸与换热行为

利用宽视场体视显微镜、高速摄影仪以及CCD摄像系统对纯蒸发和沸腾换热情形下竖直矩形毛细微槽内液体的特殊干涸行为进行了观察,对液体沿微槽槽道方向的润湿高度进行了观察测量,并对液体沿微槽槽道方向的相变换热特性进行了实验研究.实验结果表明:竖直矩形毛细微槽群是一种高性能的相变换热强化表面,微槽中液体的蒸发与沸腾对干涸点高度的变化有着复杂的影响,热流密度和相变换热系数沿槽道方向的分布不均匀.     

小型平板CPL蒸发器预热驱动过程研究

分析了小型平板CPL蒸发器毛细多孔芯上下表面温差对启动的影响,建立了蒸发器满液启动的数学模型.结果表明,对不同的金属外壁,多孔芯上下表面平均温差存在一个最大值,铜壁时,温差较小,侧壁效应明显;采用不锈钢壁及上壁铜、侧壁下壁不锈钢时,温差大,侧壁效应小;采用不锈钢外壁时蒸发器加热面的温度过高.上壁采用导热系数大、侧壁下壁为导热系数小的金属对小型平板CPL蒸发器的正常启动以及降低加热表面温度非常有利.     

纳米变截面结构的导热性质

采用分子动力学方法模拟了固态氩的纳米变截面结构的导热性质,研究发现纳米变截面材料的热阻和热流的大小与方向都相关:当纳米结构沿热流的方向为渐缩时,纳米结构的热阻随热流的增加而增大,而当纳米结构沿热流的方向为渐扩时,纳米结构的热阻随热流的增加呈减小的趋势;当热流较大时,热流沿渐缩方向时的热阻明显大于热流沿渐扩方向时的热阻,但当热流较小时纳米变截面结构的热阻和热流方向的关系不大.最后依据热质的运动和传递理论的动能效应对该现象进行了分析解释.     

毛细管电泳-柱端安培检测法用于抗癌药物2-氨基-6-巯基嘌呤和8-氮杂鸟嘌呤的研究

采用毛细管电泳-安培检测法建立一种简单、快速、有效的同时分析抗癌药物2-氨基-6-巯基嘌呤和8-氮杂鸟嘌呤的新方法.在长50 cm、内径为25μm的未涂层毛细管中,采用20 mmol/L磷酸盐(pH为7.0)缓冲液作为运行液,当分离电压为21 kV时,两组分在12 min内达到基线分离.在上述最佳分离条件下,当电极电位为1.050V、进样时间为10 s时,2-氨基-6-巯基嘌呤和8-氮杂鸟嘌呤的峰电流和浓度之间呈良好的线性关系,其相关系数分别为0.999 20、.999 0,检测限分别为3.0×10-7、2.0×10-7mol/L.7次重复实验2-氨基-6-巯基嘌呤和8-氮杂鸟嘌呤的日间峰电流RSD分别为2.44%3、.46%.利用该法检测了牛血清蛋白中的2-氨基-6-巯基嘌呤和8-氮杂鸟嘌呤,回收率分别为100%-113%,93.0-102%.