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Deep Learning Model of Dock by Dock Process Significantly Accelerate the Process of Docking-based Virtual Screening

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arXiv 2021年

作者： Ma, Wei Xie, Qin Zhang, Jianhang Li, Shiliang Xu, Youjun Deng, Xiaobing Zhang, Weilin Shanghai Key Laboratory of New Drug Design State Key Laboratory of Bioreactor Engineering School of Pharmacy East China University of Science and Technology Shanghai200237 China Infinite Intelligence Pharma Beijing100083 China College of Chemistry and Molecular Engineering Peking University Beijing100871 China

Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental screening, shorten the research period and save the research cost. Howerver, a majority of compouds with low docking scores could waste most of the computational resources. Herein, we report a novel and practical docking-based machine learning method called MLDDM (Machince Learning Docking-by-Docking Models). It is composed of a regression model and a classification model that simulates a classical docking by docking protocol ususally applied in many virtual screening projects. MLDDM could quickly eliminate compounds with low docking scores and the retained compounds with potential high docking scores would be examined for further real docking program. We demonstrated that MLDDM has a good ability to identify active compounds in the case studies for 10 specific protein targets. Compared to pure docking by docking based VS protocol, the VS process with MLDDM can achieve an over 120 times speed increment on average and the consistency rate with corresponding docking by docking VS protocol is above 0.8. Therefore, it would be promising to be used for examing ultra-large compound libraries in the current big data era. © 2021, CC BY-NC-ND.

关键词： Deep learning

Pressure-tuned intralayer exchange in superlattice-like MnBi2Te4/(Bi2Te3)n topological insulators

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arXiv 2020年

作者： Shao, Jifeng Liu, Yuntian Zeng, Meng Li, Jingyuan Wu, Xuefeng Ma, Xiao-Ming Jin, Feng Lu, Ruie Sun, Yichen Gu, Mingqiang Wang, Kedong Wu, Wenbin Wu, Liusuo Liu, Chang Liu, Qihang Zhao, Yue Shenzhen Institute for Quantum Science and Engineering Department of Physics Southern University of Science and Technology Shenzhen518055 China Hefei National Laboratory for Physical Sciences at Microscale University of Science and Technology of China Hefei230026 China Guangdong Provincial Key Laboratory for Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory of for Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Shenzhen518055 China

The magnetic structures of MnBi2Te4/(Bi2Te3)n can be manipulated by tuning the interlayer coupling via the number of Bi2Te3 spacer layers n, while the intralayer ferromagnetic (FM) exchange coupling is considered too robust to control. By applying hydrostatic pressure up to 3.5 GPa, we discover opposite responses of magnetic properties for n = 1 and 2. MnBi4Te7 stays at A-type antiferromagnetic (AFM) phase with a decreasing Néel temperature and an increasing saturation field. In sharp contrast, MnBi6Te10 experiences a phase transition from A-type AFM to a quasi-two-dimensional FM state with a suppressed saturation field under pressure. First-principles calculations reveal the essential role of intralayer exchange coupling from lattice compression in determining these magnetic properties. Such magnetic phase transition is also observed in 20% Sb-doped MnBi6Te10 due to the in-plane lattice compression. Copyright © 2020, The Authors. All rights reserved.

关键词： Hydrostatic pressure

Unleashing the Power of Edge-Cloud Generative AI in Mobile Networks: A Survey of AIGC Services

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arXiv 2023年

作者： Xu, Minrui Du, Hongyang Niyato, Dusit Kang, Jiawen Xiong, Zehui Mao, Shiwen Han, Zhu Jamalipour, Abbas Kim, Dong In Shen, Xuemin Leung, Victor C.M. Poor, H. Vincent The School of Computer Science and Engineering Nanyang Technological University Singapore639798 Singapore The School of Automation Guangdong University of Technology Key Laboratory of Intelligent Information Processing and System Integration of IoT Ministry of Education Guangzhou510006 China Guangdong-HongKong-Macao Joint Laboratory for Smart Discrete Manufacturing Guangzhou510006 China The Pillar of Information Systems Technology and Design Singapore University of Technology and Design Singapore487372 Singapore The Department of Electrical and Computer Engineering Auburn University AuburnAL36849-5201 United States The Department of Electrical and Computer Engineering University of Houston HoustonTX77004 United States The Department of Computer Science and Engineering Kyung Hee University Seoul446-701 Korea Republic of The School of Electrical and Information Engineering University of Sydney SydneyNSW2006 Australia The Department of Electrical and Computer Engineering Sungkyunkwan University Suwon16419 Korea Republic of The Department of Electrical and Computer Engineering University of Waterloo WaterlooONN2L 3G1 Canada The College of Computer Science and Software Engineering Shenzhen University Shenzhen518061 China The Department of Electrical and Computer Engineering The University of British Columbia VancouverBCV6T 1Z4 Canada The Department of Electrical and Computer Engineering Princeton University PrincetonNJ08544 United States

Artificial Intelligence-Generated Content (AIGC) is an automated method for generating, manipulating, and modifying valuable and diverse data using AI algorithms creatively. This survey paper focuses on the deployment of AIGC applications, e.g., ChatGPT and Dall-E, at mobile edge networks, namely mobile AIGC networks, that provide personalized and customized AIGC services in real time while maintaining user privacy. We begin by introducing the background and fundamentals of generative models and the lifecycle of AIGC services at mobile AIGC networks, which includes data collection, training, fine-tuning, inference, and product management. We then discuss the collaborative cloud-edge-mobile infrastructure and technologies required to support AIGC services and enable users to access AIGC at mobile edge networks. Furthermore, we explore AIGC-driven creative applications and use cases for mobile AIGC networks. Additionally, we discuss the implementation, security, and privacy challenges of deploying mobile AIGC networks. Finally, we highlight some future research directions and open issues for the full realization of mobile AIGC networks. © 2023, CC BY.

关键词： Life cycle

Reconfiguring colours of single relief structures by directional stretching

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arXiv 2021年

作者： Ruan, Qifeng Zhang, Wang Wang, Hao Chan, John You En Wang, Hongtao Liu, Hailong Fan, Dianyuan Li, Ying Qiu, Cheng-Wei Yang, Joel K.W. SZU-NUS Collaborative Innovation Center for Optoelectronic Science & Technology International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education Institute of Microscale Optoelectronics Shenzhen University Shenzhen518060 China Engineering Product Development Pillar Singapore University of Technology and Design 8 Somapah Road Singapore487372 Singapore Singapore Department of Electrical and Computer Engineering National University of Singapore Singapore117583 Singapore Singapore138634 Singapore

Colour changes can be achieved by straining photonic crystals or gratings embedded in stretchable materials. However, the multiple repeat units and the need for a volumetric assembly of nanostructures limit the density of information content. Inspired by surface reliefs on oracle bones and music records as means of information archival, here we endow surface-relief elastomers with multiple sets of information that are accessible by mechanical straining along in-plane axes. Distinct from Bragg diffraction effects from periodic structures, we report trenches that generate colour due to variations in trench depth, enabling individual trench segments to support a single colour. Using 3D printed cuboids, we replicated trenches of varying geometric parameters in elastomers. These parameters determine the initial colour (or lack thereof), the response to capillary forces, and the appearance when strained along or across the trenches. Strain induces modulation in trench depth or the opening and closure of a trench, resulting in surface reliefs with up to six distinct states, and an initially featureless surface that reveals two distinct images when stretched along different axes. The highly reversible structural colours are promising in optical data archival, anti-counterfeiting, and strain-sensing applications. Copyright © 2021, The Authors. All rights reserved.

关键词： Color

Epitaxial growth of black phosphorene enabled on black-phosphorene-like group IV-VI substrates

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Physical Review B 2021年第23期104卷 235415-235415页

作者： M. U. Muzaffar Xue-Sen Wang Shunhong Zhang Ping Cui Zhenyu Zhang International Center for Quantum Design of Functional Materials (ICQD) Hefei National Laboratory for Physical Sciences at Microscale (HFNL) and CAS Center for Excellence in Quantum Information and Quantum Physics University of Science and Technology of China Hefei Anhui 230026 China Department of Physics National University of Singapore 2 Science Drive 3 Singapore 117542 Singapore Center for Topological Functional Materials and Henan Key Laboratory of Photovoltaic Materials Henan University Kaifeng Henan 475004 China

Black phosphorene (BlackP) is a promising two-dimensional material for next-generation nanoelectronics with a thickness-dependent bandgap and high carrier mobility. Yet to date, epitaxial growth of BlackP on a proper substrate remains a daunting challenge, which in turn prevents its mass production for device applications. Here we propose that BlackP-like group IV-VI substrates can be ideal candidates to promote epitaxial growth of BlackP. We first show, using first-principles approaches, that BlackP is energetically and thermodynamically stable on SnSe(001) as a representative substrate, which can be attributed to the isovalency nature and inherent structural similarity between the two. In contrast, as a close isomer of BlackP, blue phosphorene is thermodynamically unstable on SnSe(001). Next, we show that two phosphorus adatoms not only can readily form a dimer via P-P attraction, but such dimers also can diffuse isotropically and much faster than P monomers, both aspects highly desirable for initial growth and mass production of BlackP. Furthermore, BlackP grown on such semiconducting substrates can be directly exploited as a platform for novel optoelectronic devices, as demonstrated using the BlackP/SnSe heterobilayer that possesses a type-II band alignment and favors the formation of indirect excitons with desirable functionalities.

关键词： Adsorption Electronic structure Growth Nucleation on surfaces Surface diffusion 2-dimensional systems Phosphorene First-principles calculations

Tunable anomalous Hall transport in bulk and two-dimensional 1T−CrTe2: A first-principles study

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Physical Review B 2021年第4期103卷 045114-045114页

作者： Si Li Shan-Shan Wang Bo Tai Weikang Wu Bin Xiang Xian-Lei Sheng Shengyuan A. Yang School of Physics Northwest University Xi'an 710069 China Research Laboratory for Quantum Materials Singapore University of Technology and Design Singapore 487372 Singapore School of Physics and Electronics Hunan Normal University Changsha Hunan 410081 China School of Physics Southeast University Nanjing 211189 China Hefei National Research Center for Physical Sciences at the Microscale Department of Materials Science and Engineering CAS Key Lab of Materials for Energy Conversion University of Science and Technology of China Hefei 230026 China School of Physics and Key Laboratory of Micro-nano Measurement-Manipulation and Physics Beihang University Beijing 100191 China

Layered materials with robust magnetic ordering have been attracting significant research interest. In recent experiments, a new layered material 1T−CrTe2 has been synthesized and exhibits ferromagnetism above the room temperature. Here, based on first-principles calculations, we investigate the electronic, magnetic, and transport properties of 1T−CrTe2, both in the bulk and in the two-dimensional limit. We show that 1T−CrTe2 can be stable in the monolayer form, and has a low exfoliation energy. The monolayer structure is an intrinsic ferromagnetic metal, which maintains a relatively high Curie temperature above 200 K. Particularly, we reveal interesting features in the anomalous Hall transport. We show that in the ground state, both bulk and monolayer 1T−CrTe2 possess vanishing anomalous Hall effect, because the magnetization preserves one vertical mirror symmetry. The anomalous Hall conductivity can be made sizable by tuning the magnetization direction or by uniaxial strains that break the mirror symmetry.

关键词： Anomalous Hall effect Density of states Electrical conductivity Electrical properties Fermi surface First-principles calculations Hall effect Magnetism Spin-orbit coupling Spintronics Transport phenomena 2-dimensional systems Electronic structure Ferrimagnets Magnetic systems Transition metal dichalcogenides Weyl semimetal Density functional theory Symmetries in condensed matter Wannier function methods k dot p method

Modelling and analysis of haemoglobin catalytic reaction kinetic system

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Mathematical & Computer Modelling of Dynamical Systems 2020年第4期26卷 306-321页

作者： Liu, Yanhong Lv, Hui Wang, Bin Yang, Deyun Zhang, Qiang Key Laboratory of Advanced Design and Intelligent Computing Ministry of Education School of Software Dalian University Dalian China Department of Information Science and Technology Taishan University Taian China

In order to study whether haemoglobin (Hb) can replace peroxidase and has good catalytic properties. The key to exploring the characteristics of Hb peroxidase is to establish a suitable kinetic model, which is studied in this paper. First, according to the Hb catalytic reaction, a nonlinear system is established and improved. It is proved that the established system is in line with the practical significance. The stability of the original system is judged by analysing the stability of the simplified system. Then, considering the effect of time delay on Hb catalytic reaction, a nonlinear time-delay catalytic reaction system is obtained. For convenient application, the system is linearized using Taylor's formula, and the dynamic characteristics of Hopf bifurcation are analysed. The response diagrams of three system are plotted by setting perturbation parameters, and their variations are observed to analyse the differences among them. The results show that the nonlinear time-delay system can better describe the characteristics of the catalytic reaction. [ABSTRACT FROM AUTHOR]

关键词： central manifold theorem haemoglobin Hopf bifurcation Nonlinear system model time delay

Lightweight Task-Oriented Semantic Communication Empowered by Large-Scale AI Models

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IEEE Transactions on Vehicular technology 2025年

作者： Liu, Chuanhong Guo, Caili Yang, Yang Chen, Mingzhe Quek, Tony Q. S. Beijing University of Posts and Telecommunications Beijing Key Laboratory of Network System Architecture and Convergence School of Information and Communication Engineering Beijing100876 China Beijing University of Posts and Telecommunications Beijing Laboratory of Advanced Information Networks School of Information and Communication Engineering Beijing100876 China University of Miami Department of Electrical and Computer Engineering Institute for Data Science and Computing Coral GablesFL United States Singapore University of Technology and Design Dept. of Information Systems Technology and Design 487372 Singapore

Recent studies have focused on leveraging large-scale artificial intelligence (LAI) models to improve semantic representation and compression capabilities. However, the substantial computational demands of LAI models pose significant challenges for real-time communication scenarios. To address this, this paper proposes utilizing knowledge distillation (KD) techniques to extract and condense knowledge from LAI models, effectively reducing model complexity and computation latency. Nevertheless, the inherent complexity of LAI models leads to prolonged inference times during distillation, while their lack of channel awareness compromises the distillation performance. These limitations make standard KD methods unsuitable for task-oriented semantic communication scenarios. To address these issues, we propose a fast distillation method featuring a pre-stored compression mechanism that eliminates the need for repetitive inference, significantly improving efficiency. Furthermore, a channel adaptive module is incorporated to dynamically adjust the transmitted semantic information based on varying channel conditions, enhancing communication reliability and adaptability. In addition, an information bottleneck-based loss function is derived to guide the fast distillation process. Simulation results verify that the proposed scheme outperform baselines in term of task accuracy, model size, computation latency, and training data requirements. © 1967-2012 IEEE.

关键词： NP-hard

Vegetation-Fire Feedbacks Increase Subtropical Wildfire Risk in Scrubland and Reduce it in Forests

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SSRN

SSRN 2023年

作者： Wei, Pujie Lamont, Byron He, Tianhua Xue, Weixing Wang, Pengcheng Song, Weining Keyhani, Abdul Baess Zhang, Ruifeng Zhao, Shuai Gao, Rongmin Dong, Fangwei Lu, Wenxiong Huang, Yinghui Yu, Junci Tang, Li Lu, Kuan Ma, Jiang Xiong, Zixuan Chen, Lin Wang, Nian Wang, Ben He, Wei Teng, Mingjun Dian, Yuanyong Wang, Yongjian Zeng, Lixiong Lin, Chengjun Dai, Miaohong Zhou, Zhixiang Xiao, Wenfa Yan, Zhaogui Department of Forestry College of Horticulture and Forestry Huazhong Agricultural University Hubei Wuhan430070 China Ecology Section School of Molecular and Life Sciences Curtin University PerthWA6845 Australia College of Agronomy Northwest Agriculture and Forestry University Xianyang712100 China Hubei Forestry Survey and Design Institute East Lake Science and Technology District Hubei Wuhan430074 China Key Laboratory of Forest Ecology and Environment Chinese Academy of Forestry Beijing100091 China College of Science Health Engineering and Education Murdoch University MurdochWA6150 Australia

Climate dictates wildfire activity around the world. But East and Southeast Asia are an apparent exception as fire-activity variation there is unrelated to climatic variables. In subtropical China, fire activity decreased by 80% between 2003 and 2020 amid increased fire risks globally. Here, we assessed the fire regime, vegetation structure, fuel flammability and their interactions across subtropical Hubei, China. We show that tree basal area (TBA) and fuel flammability explained 60% of fire-frequency variance. Fire frequency and fuel flammability, in turn, explained 90% of TBA variance. These results reveal a novel system of scrubland–forest stabilized by vegetation–fire feedbacks. Frequent fires promote the persistence of derelict scrubland through positive vegetation–fire feedbacks;in forest, vegetation–fire feedbacks are negative and suppress fire. Thus, we attribute the decrease in wildfire activity to reforestation programs that concurrently increase forest coverage and foster negative vegetation–fire feedbacks that suppress wildfire. © 2023, The Authors. All rights reserved.

关键词： Flammability