Advances in Molecular Simulation

Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields. It reflects the power of molecular simulation as an effective research tool. We hope that the presented results can provide an impetus for further fruitful studies

Service Abstractions for Scalable Deep Learning Inference at the Edge

Deep learning driven intelligent edge has already become a reality, where millions of mobile, wearable, and IoT devices analyze real-time data and transform those into actionable insights on-device. Typical approaches for optimizing deep learning inference mostly focus on accelerating the execution of individual inference tasks, without considering the contextual correlation unique to edge environments and the statistical nature of learning-based computation. Specifically, they treat inference workloads as individual black boxes and apply canonical system optimization techniques, developed over the last few decades, to handle them as yet another type of computation-intensive applications. As a result, deep learning inference on edge devices still face the ever increasing challenges of customization to edge device heterogeneity, fuzzy computation redundancy between inference tasks, and end-to-end deployment at scale. In this thesis, we propose the first framework that automates and scales the end-to-end process of deploying efficient deep learning inference from the cloud to heterogeneous edge devices. The framework consists of a series of service abstractions that handle DNN model tailoring, model indexing and query, and computation reuse for runtime inference respectively. Together, these services bridge the gap between deep learning training and inference, eliminate computation redundancy during inference execution, and further lower the barrier for deep learning algorithm and system co-optimization. To build efficient and scalable services, we take a unique algorithmic approach of harnessing the semantic correlation between the learning-based computation. Rather than viewing individual tasks as isolated black boxes, we optimize them collectively in a white box approach, proposing primitives to formulate the semantics of the deep learning workloads, algorithms to assess their hidden correlation (in terms of the input data, the neural network models, and the deployment trials) and merge common processing steps to minimize redundancy

Innovative Technologies and Services for Smart Cities

A smart city is a modern technology-driven urban area which uses sensing devices, information, and communication technology connected to the internet of things (IoTs) for the optimum and efficient utilization of infrastructures and services with the goal of improving the living conditions of citizens. Increasing populations, lower budgets, limited resources, and compatibility of the upgraded technologies are some of the few problems affecting the implementation of smart cities. Hence, there is continuous advancement regarding technologies for the implementation of smart cities. The aim of this Special Issue is to report on the design and development of integrated/smart sensors, a universal interfacing platform, along with the IoT framework, extending it to next-generation communication networks for monitoring parameters of interest with the goal of achieving smart cities. The proposed universal interfacing platform with the IoT framework will solve many challenging issues and significantly boost the growth of IoT-related applications, not just in the environmental monitoring domain but in the other key areas, such as smart home, assistive technology for the elderly care, smart city with smart waste management, smart E-metering, smart water supply, intelligent traffic control, smart grid, remote healthcare applications, etc., signifying benefits for all countries

High-fidelity graphics using unconventional distributed rendering approaches

High-fidelity rendering requires a substantial amount of computational resources to accurately simulate lighting in virtual environments. While desktop computing, with the aid of modern graphics hardware, has shown promise in delivering realistic rendering at interactive rates, real-time rendering of moderately complex scenes is still unachievable on the majority of desktop machines and the vast plethora of mobile computing devices that have recently become commonplace. This work provides a wide range of computing devices with high-fidelity rendering capabilities via oft-unused distributed computing paradigms. It speeds up the rendering process on formerly capable devices and provides full functionality to incapable devices. Novel scheduling and rendering algorithms have been designed to best take advantage of the characteristics of these systems and demonstrate the efficacy of such distributed methods. The first is a novel system that provides multiple clients with parallel resources for rendering a single task, and adapts in real-time to the number of concurrent requests. The second is a distributed algorithm for the remote asynchronous computation of the indirect diffuse component, which is merged with locally-computed direct lighting for a full global illumination solution. The third is a method for precomputing indirect lighting information for dynamically-generated multi-user environments by using the aggregated resources of the clients themselves. The fourth is a novel peer-to-peer system for improving the rendering performance in multi-user environments through the sharing of computation results, propagated via a mechanism based on epidemiology. The results demonstrate that the boundaries of the distributed computing typically used for computer graphics can be significantly and successfully expanded by adapting alternative distributed methods

Computer Science Research Institute 2004 annual report of activities.

This report summarizes the activities of the Computer Science Research Institute (CSRI) at Sandia National Laboratories during the period January 1, 2004 to December 31, 2004. During this period the CSRI hosted 166 visitors representing 81 universities, companies and laboratories. Of these 65 were summer students or faculty. The CSRI partially sponsored 2 workshops and also organized and was the primary host for 4 workshops. These 4 CSRI sponsored workshops had 140 participants--74 from universities, companies and laboratories, and 66 from Sandia. Finally, the CSRI sponsored 14 long-term collaborative research projects and 5 Sabbaticals

Efficient Discovery and Utilization of Radio Information in Ultra-Dense Heterogeneous 3D Wireless Networks

Emergence of new applications, industrial automation and the explosive boost of smart concepts have led to an environment with rapidly increasing device densification and service diversification. This revolutionary upward trend has led the upcoming 6th-Generation (6G) and beyond communication systems to be globally available communication, computing and intelligent systems seamlessly connecting devices, services and infrastructure facilities. In this kind of environment, scarcity of radio resources would be upshot to an unimaginably high level compelling them to be very efficiently utilized. In this case, timely action is taken to deviate from approximate site-specific 2-Dimensional (2D) network concepts in radio resource utilization and network planning replacing them with more accurate 3-Dimensional (3D) network concepts while utilizing spatially distributed location-specific radio characteristics. Empowering this initiative, initially a framework is developed to accurately estimate the location-specific path loss parameters under dynamic environmental conditions in a 3D small cell (SC) heterogeneous networks (HetNets) facilitating efficient radio resource management schemes using crowdsensing data collection principle together with Linear Algebra (LA) and machine learning (ML) techniques. According to the results, the gradient descent technique is with the highest path loss parameter estimation accuracy which is over 98%. At a latter stage, receive signal power is calculated at a slightly extended 3D communication distances from the cluster boundaries based on already estimated propagation parameters with an accuracy of over 74% for certain distances. Coordination in both device-network and network-network interactions is also a critical factor in efficient radio resource utilization while meeting Quality of Service (QoS) requirements in heavily congested future 3D SCs HetNets. Then, overall communication performance enhancement through better utilization of spatially distributed opportunistic radio resources in a 3D SC is addressed with the device and network coordination, ML and Slotted-ALOHA principles together with scheduling, power control and access prioritization schemes. Within this solution, several communication related factors like 3D spatial positions and QoS requirements of the devices in two co-located networks operated in licensed band (LB) and unlicensed band (UB) are considered. To overcome the challenge of maintaining QoS under ongoing network densification and with limited radio resources cellular network traffic is offloaded to UB. Approximately, 70% better overall coordination efficiency is achieved at initial network access with the device network coordinated weighting factor based prioritization scheme powered with the Q-learning (QL) principle over conventional schemes. Subsequently, coverage information of nearby dense NR-Unlicensed (NR-U) base stations (BSs) is investigated for better allocation and utilization of common location-specific spatially distributed radio resources in UB. Firstly, the problem of determining the receive signal power at a given location due to a transmission done by a neighbor NR-U BS is addressed with a solution based on a deep regression neural network algorithm enabling to predict receive signal or interference power of a neighbor BS at a given location of a 3D cell. Subsequently, the problem of efficient radio resource management is considered while dynamically utilizing UB spectrum for NR-U transmissions through an algorithm based on the double Q-learning (DQL) principle and device collaboration. Over 200% faster algorithm convergence is achieved by the DQL based method over conventional solutions with estimated path loss parameters

A Prospective Look: Key Enabling Technologies, Applications and Open Research Topics in 6G Networks

The fifth generation (5G) mobile networks are envisaged to enable a plethora of breakthrough advancements in wireless technologies, providing support of a diverse set of services over a single platform. While the deployment of 5G systems is scaling up globally, it is time to look ahead for beyond 5G systems. This is driven by the emerging societal trends, calling for fully automated systems and intelligent services supported by extended reality and haptics communications. To accommodate the stringent requirements of their prospective applications, which are data-driven and defined by extremely low-latency, ultra-reliable, fast and seamless wireless connectivity, research initiatives are currently focusing on a progressive roadmap towards the sixth generation (6G) networks. In this article, we shed light on some of the major enabling technologies for 6G, which are expected to revolutionize the fundamental architectures of cellular networks and provide multiple homogeneous artificial intelligence-empowered services, including distributed communications, control, computing, sensing, and energy, from its core to its end nodes. Particularly, this paper aims to answer several 6G framework related questions: What are the driving forces for the development of 6G? How will the enabling technologies of 6G differ from those in 5G? What kind of applications and interactions will they support which would not be supported by 5G? We address these questions by presenting a profound study of the 6G vision and outlining five of its disruptive technologies, i.e., terahertz communications, programmable metasurfaces, drone-based communications, backscatter communications and tactile internet, as well as their potential applications. Then, by leveraging the state-of-the-art literature surveyed for each technology, we discuss their requirements, key challenges, and open research problems

Computer Science Research Institute 2005 annual report of activities.

This report summarizes the activities of the Computer Science Research Institute (CSRI) at Sandia National Laboratories during the period January 1, 2005 to December 31, 2005. During this period, the CSRI hosted 182 visitors representing 83 universities, companies and laboratories. Of these, 60 were summer students or faculty. The CSRI partially sponsored 2 workshops and also organized and was the primary host for 3 workshops. These 3 CSRI sponsored workshops had 105 participants, 78 from universities, companies and laboratories, and 27 from Sandia. Finally, the CSRI sponsored 12 long-term collaborative research projects and 3 Sabbaticals

A prospective look: key enabling technologies, applications and open research topics in 6G networks

The fifth generation (5G) mobile networks are envisaged to enable a plethora of breakthrough advancements in wireless technologies, providing support of a diverse set of services over a single platform. While the deployment of 5G systems is scaling up globally, it is time to look ahead for beyond 5G systems. This is mainly driven by the emerging societal trends, calling for fully automated systems and intelligent services supported by extended reality and haptics communications. To accommodate the stringent requirements of their prospective applications, which are data-driven and defined by extremely low-latency, ultra-reliable, fast and seamless wireless connectivity, research initiatives are currently focusing on a progressive roadmap towards the sixth generation (6G) networks, which are expected to bring transformative changes to this premise. In this article, we shed light on some of the major enabling technologies for 6G, which are expected to revolutionize the fundamental architectures of cellular networks and provide multiple homogeneous artificial intelligence-empowered services, including distributed communications, control, computing, sensing, and energy, from its core to its end nodes. In particular, the present paper aims to answer several 6G framework related questions: What are the driving forces for the development of 6G? How will the enabling technologies of 6G differ from those in 5G? What kind of applications and interactions will they support which would not be supported by 5G? We address these questions by presenting a comprehensive study of the 6G vision and outlining seven of its disruptive technologies, i.e., mmWave communications, terahertz communications, optical wireless communications, programmable metasurfaces, drone-based communications, backscatter communications and tactile internet, as well as their potential applications. Then, by leveraging the state-of-the-art literature surveyed for each technology, we discuss the associated requirements, key challenges, and open research problems. These discussions are thereafter used to open up the horizon for future research directions

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected]