Two Methods,One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

In lead optimization, protein crystallography is an indispensable tool to analyze drug binding. Binding modes and non-covalent interaction inventories are essential to design follow-up synthesis candidates. Two protocols are commonly applied to produce protein–ligand complexes: cocrystallization and soaking. Because of its time and cost effectiveness, soaking is the more popular method. Taking eight ligand hinge binders of protein kinase A, we demonstrate that cocrystallization is superior. Particularly for flexible proteins, such as kinases, and larger ligands cocrystallization captures more reliable the correct binding pose and induced protein adaptations. The geometrical discrepancies between soaking and cocrystallization appear smaller for fragment-sized ligands. For larger flexible ligands that trigger conformational changes of the protein, soaking can be misleading and underestimates the number of possible polar interactions due to inadequate, highly impaired positions of protein amino-acid side and main chain atoms. Thus, if applicable cocrystallization should be the gold standard to study protein–ligand complexes.     

基于QoE感知的星地一体化网络公平资源分配策略

星地一体化网络是卫星网络和地面网络互联，实现卫星网络和地面网络优势互补的一体化网络。随着无线通信的快速发展，卫星网络和地面网络的同频复用技术可有效提升资源利用效率，满足日益增长的无线数据业务需求。但由于无线数据业务类型的多样化和频谱资源的稀缺性，如何实现用户数据服务的服务体验质量（Quality of experience， QoE）和公平性提升也成为星地一体化网络亟待解决的关键问题。本文综合考虑信道时变性、服务体验多样性和服务公平性，提出了一种基于QoE感知的星地一体化网络资源分配策略。为此，将目标问题描述为基于时间平均的服务体验质量的网络公平效用最大化，并利用李雅普诺夫优化理论，将复杂的动态原始优化问题进一步转化并分解为3个瞬时优化子问题，每个子问题可以在每个时隙独立求解。同时，由于无线资源分配为典型的非凹混合组合优化问题，推导了一个低复杂度的两步算法来求解第三个资源分配子问题。仿真结果揭示了在不同的公平性参数下用户的长时QoE与公平性之间的折衷情况。     

基于Prophet人工智能算法的网络潮汐效应预测研究

本文使用Prophet人工智能算法研究与预测移动通信网络“潮汐效应”现象，探索网络“潮汐效应”在优化网络资源配置实现网络降本增效的作用。Prophet人工智能算法是一种简单、有效，且易于实现的人工智能算法。通过facebook的人工智能开源框架fbprophet，研究4G网络PRB利用率等网络资源指标的“潮汐效应”，并预测这些网络资源指标在未来的变化趋势，用来指导当前4G网络减容、扩容和4/5G节电节能等，实现优化网络资源配置达到降本增效的目的。     

Neural network-based hybrid models developed for free radical polymerization of styrene

In the present work, the free radical polymerization of styrene is modeled by considering the phenomenology of the process (a simplified model, which does not include the diffusional effects, gel, and glass effects) in combination with an empirical model represented by an artificial neural network. Differential evolution (DE) algorithm, belonging to the class of evolutionary algorithms, is applied for developing the neural models in optimal forms. For improving the results—predicted conversion and molecular weights as function of time, temperature, and initiator concentration—different combinations between phenomenological model and neural network are tested; also, individual and stacked neural networks have been developed for the polymerization process. This methodology based on hybrid models, including neural networks aggregated in stacks, provides accurate results.     

基于Matlab的量子激光雷达稳频通信模拟系统设计

传统通信模拟系统设计较为复杂,导致模拟过程消耗能量较大,不能准确模拟稳频通信质量。因此,提出基于Matlab的量子激光雷达稳频通信模拟系统。由于振荡器是雷达形成初始信号源的基础,通过分析振荡电路与相位噪声,获得相位噪声函数与通信频率存在的关系;为确保通信过程的稳定,将准确性与稳定性作为信号质量的评价指标,并采用锁频环稳频技术计算频率偏移程度,根据PID控制算法控制频率,量子激光雷达稳频通信;利用Matlab确定激光器、探测器等硬件组成结构,通过时序与数字阵列的设置完成模拟系统设计。仿真结果表明所提系统结构简便、性能稳定,能够真实模拟出稳频通信的信号质量。     

A Tradeoff Between Accuracy and Speed for K-Means Seed Determination

With a sharp increase in the information volume, analyzing and retrieving this vast data volume is much more essential than ever. One of the main techniques that would be beneficial in this regard is called the Clustering method. Clustering aims to classify objects so that all objects within a cluster have similar features while other objects in different clusters are as distinct as possible. One of the most widely used clustering algorithms with the well and approved performance in different applications is the k-means algorithm. The main problem of the k-means algorithm is its performance which can be directly affected by the selection in the primary clusters. Lack of attention to this crucial issue has consequences such as creating empty clusters and decreasing the convergence time. Besides, the selection of appropriate initial seeds can reduce the cluster’s inconsistency. In this paper, we present a new method to determine the initial seeds of the k-mean algorithm to improve the accuracy and decrease the number of iterations of the algorithm. For this purpose, a new method is proposed considering the average distance between objects to determine the initial seeds. Our method attempts to provide a proper tradeoff between the accuracy and speed of the clustering algorithm. The experimental results showed that our proposed approach outperforms the Chithra with 1.7% and 2.1% in terms of clustering accuracy for Wine and Abalone detection data, respectively. Furthermore, achieved results indicate that comparing with the Reverse Nearest Neighbor (RNN) search approach, the proposed method has a higher convergence speed.     

Towards artificial intelligence at scale in the chemical industry

In the Industry 4.0 era, the chemical industry is embracing broad adoption of artificial intelligence (AI) and machine learning (ML) methods. This article provides a holistic view of how the industry is transforming digitally towards AI at scale. First, a historical perspective on how the industry used AI to aid humans in better decision-making is shown. Then state-of-the-art AI research addressing industrial needs on reliability and safety, process optimization, supply chain, material discovery, and reaction engineering is highlighted. Finally, a vision of the plant of the future is illustrated with critical components of AI-ready culture, model life cycle management, and renewed role of humans in chemical manufacturing.     

An automated treatment planning strategy for highly noncoplanar radiotherapy arc trajectories

Radiation therapy is a technology-driven cancer treatment modality that has experienced significant advances over the last decades, due to multidisciplinary contributions that include engineering and computing. Recent technological developments allow the use of noncoplanar volumetric modulated arc therapy (VMAT), one of the most recent photon treatment techniques, in clinical practice. In this work, an automated noncoplanar arc trajectory optimization framework designed in two modular phases is presented. First, a noncoplanar beam angle optimization algorithm is used to obtain a set of noncoplanar irradiation directions. Then, anchored in these directions, an optimization strategy is proposed to compute an optimal arc trajectory. The computational experiments considered a pool of twelve difficult head-and-neck tumor cases. It was possible to observe that, for some of these cases, the optimized noncoplanar arc trajectories led to significant treatment planning quality improvements, when compared with coplanar VMAT treatment plans. Although these experiments were done in a research environment treatment planning software (matRad), the conclusions can be of interest for a clinical setting: automated procedures can simplify the current treatment workflow, produce high-quality treatment plans, making better use of human resources and allowing for unbiased comparisons between different treatment techniques.