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arXiv 2024年

作者： Yang, Ziduo Zhao, Yi-Ming Wang, Xian Liu, Xiaoqing Zhang, Xiuying Li, Yifan Lv, Qiujie Chen, Calvin Yu-Chian Shen, Lei Department of Mechanical Engineering National University of Singapore Singapore117575 Singapore Artificial Intelligence Medical Research Center School of Intelligent Systems Engineering Shenzhen Campus of Sun Yat-sen University Shenzhen518107 China Department of Physics National University of Singapore Singapore117551 Singapore -Preferred Program School of Electronic and Computer Engineering Peking University Shenzhen Graduate School Shenzhen518055 China State Key Laboratory of Chemical Oncogenomics School of Chemical Biology and Biotechnology Peking University Shenzhen Graduate School Shenzhen518055 China Department of Medical Research China Medical University Hospital Taichung40447 Taiwan Department of Bioinformatics and Medical Engineering Asia University Taichung41354 Taiwan Guangdong L-Med Biotechnology Co. Ltd. Guangdong Meizhou514699 China Research Institute Chongqing401123 China

In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted structures has challenged traditional computational methods, both ab initio and machine-learning-based, due to their computationally intensive iterative processes. To address these scalability issues, here we introduce DeepRelax, a deep generative model capable of performing geometric crystal structure relaxation rapidly and without iterations. DeepRelax learns the equilibrium structural distribution, enabling it to predict relaxed structures directly from their unrelaxed ones. The ability to perform structural relaxation at the millisecond level per structure, combined with the scalability of parallel processing, makes DeepRelax particularly useful for large-scale virtual screening. We demonstrate DeepRelax's reliability and robustness by applying it to five diverse databases, including oxides, Materials Project, two-dimensional materials, van der Waals crystals, and crystals with point defects. DeepRelax consistently shows high accuracy and efficiency, validated by density functional theory calculations. Finally, we enhance its trustworthiness by integrating uncertainty quantification. This work significantly accelerates computational workflows, offering a robust and trustworthy machine-learning method for material discovery and advancing the application of AI for science. Code for DeepRelax is available at https://***/Shen-Group/DeepRelax. Copyright © 2024, The Authors. All rights reserved.

关键词： Point defects

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EDOA: an efficient delay optimization approach for mixed-polarity Reed-Muller logic circuits under the unit delay model

引用

Frontiers of computer Science 2019年第5期13卷 1102-1115页

作者： Zhenxue HE Limin XIAO Fei GU Li RUAN Zhisheng HUO Mingzhe LI Mingfa ZHU Longbing ZHANG Rui LIU Xiang WANG College of Information Science and Technology Hebei Agricultural University Baoding 071001 China State Key Laboratory of Software Development Environment Beihang University Beijing 100083 China School of Computer Science and Engineering Beihang University Beijing 100083 China School of Electronic and Information Engineering Beihang University Beijing 100083 China State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing 100190 China National Engineering Research Center for Science & Technology Resources Sharing Service Beijing 100083 China

Delay optimization has recently attracted signif-icant attention. However, few studies have focused on the delay optimization of mixed-polarity Reed-Muller (MPRM) logic circuits. In this paper, we propose an efficient delay op-timization approach (EDOA) for MPRM logic circuits under the unit delay model, which can derive an optimal MPRM logic circuit with minimum delay. First, the simplest MPRM expression with the fewest number of product terms is ob-tained using a novel Reed-Muller expression simplification approach (RMESA) considering don't-care terms. Second, a minimum delay decomposition approach based on a Huffman tree construction algorithm is utilized on the simplest MPRM expression. Experimental results on MCNC benchmark cir-cuits demonstrate that compared to the Berkeley SIS 1.2 and ABC, the EDOA can significantly reduce delay for most cir-cuits. Furthermore, for a few circuits, while reducing delay, the EDOA incurs an area penalty.

关键词： delay optimization mixed-polarity Reed-Muller logic circuits unit delay model don't-care terms,

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ON THE OPPORTUNITIES OF GREEN computing: A SURVEY

arXiv

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arXiv 2023年

作者： Zhou, You Lin, Xiujing Zhang, Xiang Wang, Maolin Jiang, Gangwei Lu, Huakang Wu, Yupeng Zhang, Kai Yang, Zhe Wang, Kehang Sui, Yongduo Jia, Fengwei Tang, Zuoli Zhao, Yao Zhang, Hongxuan Yang, Tiannuo Chen, Weibo Mao, Yunong Li, Yi Bao, De Li, Yu Liao, Hongrui Liu, Ting Liu, Jingwen Guo, Jinchi Zhao, Xiangyu Wei, Ying Qian, Hong Liu, Qi Wang, Xiang Chan, Wai Kin Li, Chenliang Li, Yusen Yang, Shiyu Yan, Jining Mou, Chao Han, Shuai Jin, Wuxia Zhang, Guannan Zeng, Xiaodong Tsinghua University China Shanghai Jiaotong University China University of Science and Technology of China China Key Laboratory of Aerospace Information Security and Trusted Computing Ministry of Education School of Cyber Science and Engineering Wuhan University China Huazhong University of Science and Technology China Shanghai Institute of AI for Education School of Computer Science and Technology East China Normal University China Xi’an Jiaotong University China College of Computer Science Nankai University China School of Computer Science China University of Geosciences China School of Information Science and Technology Beijing Forestry University China Engineering Research Center for Forestry-Oriented Intelligent Information Processing National Forestry and Grassland Administration China Guangzhou University China Nanyang Technological University Singapore City University of Hong Kong Hong Kong Wuhan University China State Key Laboratory for Novel Software Technology Nanjing University China Ant Group China

Artificial Intelligence (AI) has achieved significant advancements in technology and research with the development over several decades, and is widely used in many areas including computing vision, natural language processing, time-series analysis, speech synthesis, etc. During the age of deep learning, especially with the arise of Large Language Models, a large majority of researchers’ attention is paid on pursuing new state-of-the-art (SOTA) results, resulting in ever increasing of model size and computational complexity. The needs for high computing power brings higher carbon emission and undermines research fairness by preventing small or medium-sized research institutions and companies with limited funding in participating in research. To tackle the challenges of computing resources and environmental impact of AI, Green computing has become a hot research topic. In this survey, we give a systematic overview of the technologies used in Green computing. We propose the framework of Green computing and devide it into four key components: (1) Measures of Greenness, (2) Energy-Efficient AI, (3) Energy-Efficient computing systems and (4) AI Use Cases for Sustainability. For each components, we discuss the research progress made and the commonly used techniques to optimize the AI efficiency. We conclude that this new research direction has the potential to address the conflicts between resource constraints and AI development. We encourage more researchers to put attention on this direction and make AI more environmental friendly. Copyright © 2023, The Authors. All rights reserved.

关键词： Carbon footprint

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Lightweight equivariant model for efficient machine learning interatomic potentials

arXiv

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arXiv 2023年

作者： Yang, Ziduo Wang, Xian Li, Yifan Lv, Qiujie Chen, Calvin Yu-Chian Shen, Lei Department of Mechanical Engineering National University of Singapore Singapore117575 Singapore Artificial Intelligence Medical Research Center School of Intelligent Systems Engineering Shenzhen Campus of Sun Yat-sen University Shenzhen518107 China Department of Physics National University of Singapore Singapore117551 Singapore -Preferred Program School of Electronic and Computer Engineering Peking University Shenzhen Graduate School Shenzhen518055 China State Key Laboratory of Chemical Oncogenomics School of Chemical Biology and Biotechnology Peking University Shenzhen Graduate School Shenzhen518055 China Guangdong L-Med Biotechnology Co. Ltd Guangdong Meizhou514699 China Research Institute Chongqing401123 China

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions for molecules and crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Furthermore, we conduct molecular dynamics (MD) simulations using the LEIGNN force field across solid, liquid, and gas systems. It is found that LEIGNN can achieve the accuracy of ab initio MD across all examined systems. Copyright © 2023, The Authors. All rights reserved.

关键词： Prediction models

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Towards 6G wireless communication networks:vision, enabling technologies, and new paradigm shifts

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Science China(Information Sciences) 2021年第1期64卷 5-78页

作者： Xiaohu YOU Cheng-Xiang WANG Jie HUANG Xiqi GAO Zaichen ZHANG Mao WANG Yongming HUANG Chuan ZHANG Yanxiang JIANG Jiaheng WANG Min ZHU Bin SHENG Dongming WANG Zhiwen PAN Pengcheng ZHU Yang YANG Zening LIU Ping ZHANG Xiaofeng TAO Shaoqian LI Zhi CHEN Xinying MA Chih-Lin I Shuangfeng HAN Ke LI Chengkang PAN Zhimin ZHENG Lajos HANZO Xuemin (Sherman) SHEN Yingjie Jay GUO Zhiguo DING Harald HAAS Wen TONG Peiying ZHU Ganghua YANG Jun WANG Erik G.LARSSON Hien Quoc NGO Wei HONG Haiming WANG Debin HOU Jixin CHEN Zhe CHEN Zhangcheng HAO Geoffrey Ye LI Rahim TAFAZOLLI Yue GAO H.Vincent POOR Gerhard P.FETTWEIS Ying-Chang LIANG National Mobile Communications Research Laboratory School of Information Science and EngineeringSoutheast University Purple Mountain Laboratories Shanghai Institute of Fog Computing Technology (SHIFT) ShanghaiTech University Research Center for Network Communication Peng Cheng Laboratory State Key Laboratory of Networking and Switching Technology Beijing University of Posts and Telecommunications National Engineering Laboratory for Mobile Network Technologies Beijing University of Posts and Telecommunications National Key Laboratory of Science and Technology on Communications University of Electronic Science and Technology of China (UESTC) China Mobile Research Institute School of Electronics and Computer Science University of Southampton Department of Electrical and Computer Engineering University of Waterloo Global Big Data Technologies Centre (GBDTC) University of Technology Sydney School of Electrical and Electronic Engineering The University of Manchester LiFi Research and Development Centre Institute for Digital CommunicationsSchool of EngineeringThe University of Edinburgh Huawei Technologies Canada Co. Ltd. Huawei Technologies Department of Electrical Engineering (ISY) Link?ping University Institute of Electronics Communications & Information Technology (ECIT)Queen's University Belfast State Key Laboratory of Millimeter Waves School of Information Science and EngineeringSoutheast University School of Electrical and Computer Engineering Georgia Institute of Technology 5G Innovation Centre University of Surrey Princeton University Vodafone Chair Mobile Communications Systems Technische Universit?t Dresden Center for Intelligent Networking and Communications (CINC) University of Electronic Science and Technology of China (UESTC)

The fifth generation(5G) wireless communication networks are being deployed worldwide from 2020 and more capabilities are in the process of being standardized, such as mass connectivity, ultra-reliability,and guaranteed low latency. However, 5G will not meet all requirements of the future in 2030 and beyond, and sixth generation(6G) wireless communication networks are expected to provide global coverage, enhanced spectral/energy/cost efficiency, better intelligence level and security, etc. To meet these requirements, 6G networks will rely on new enabling technologies, i.e., air interface and transmission technologies and novel network architecture, such as waveform design, multiple access, channel coding schemes, multi-antenna technologies, network slicing, cell-free architecture, and cloud/fog/edge computing. Our vision on 6G is that it will have four new paradigm shifts. First, to satisfy the requirement of global coverage, 6G will not be limited to terrestrial communication networks, which will need to be complemented with non-terrestrial networks such as satellite and unmanned aerial vehicle(UAV) communication networks, thus achieving a space-airground-sea integrated communication network. Second, all spectra will be fully explored to further increase data rates and connection density, including the sub-6GHz, millimeter wave(mmWave), terahertz(THz),and optical frequency bands. Third, facing the big datasets generated by the use of extremely heterogeneous networks, diverse communication scenarios, large numbers of antennas, wide bandwidths, and new service requirements, 6G networks will enable a new range of smart applications with the aid of artificial intelligence(AI) and big data technologies. Fourth, network security will have to be strengthened when developing 6G networks. This article provides a comprehensive survey of recent advances and future trends in these four aspects. Clearly, 6G with additional technical requirements beyond those of 5G will enable f

关键词： 6G vision network architecture air interface and transmission technologies space-air-ground-sea integrated network all spectra artificial intelligence network security

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Adjacency Constraint for Efficient Hierarchical Reinforcement Learning

arXiv

引用

arXiv 2021年

作者： Zhang, Tianren Guo, Shangqi Tan, Tian Hu, Xiaolin Chen, Feng The Department of Automation Tsinghua University Beijing100086 China The Beijing Innovation Center for Future Chip Beijing100086 China The LSBDPA Beijing Key Laboratory Beijing100084 China The Department of Civil and Environmental Engineering Stanford University Stanford CA94305 United States The Department of Computer Science and Technology Institute for Artificial Intelligence Beijing National Research Center for Information Science and Technology State Key Laboratory of Intelligent Technology and Systems Tsinghua University Beijing100084 China

Goal-conditioned Hierarchical Reinforcement Learning (HRL) is a promising approach for scaling up reinforcement learning (RL) techniques. However, it often suffers from training inefficiency as the action space of the high-level, i.e., the goal space, is large. Searching in a large goal space poses difficulty for both high-level subgoal generation and low-level policy learning. In this paper, we show that this problem can be effectively alleviated by restricting the high-level action space from the whole goal space to a k-step adjacent region of the current state using an adjacency constraint. We theoretically prove that in a deterministic Markov Decision Process (MDP), the proposed adjacency constraint preserves the optimal hierarchical policy, while in a stochastic MDP the adjacency constraint induces a bounded state-value suboptimality determined by the MDP’s transition structure. We further show that this constraint can be practically implemented by training an adjacency network that can discriminate between adjacent and non-adjacent subgoals. Experimental results on discrete and continuous control tasks including challenging simulated robot locomotion and manipulation tasks show that incorporating the adjacency constraint significantly boosts the performance of state-of-the-art goal-conditioned HRL approaches. Copyright © 2021, The Authors. All rights reserved.

关键词： Reinforcement learning

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Predicting extreme events from data using deep machine learning: when and where

arXiv

引用

arXiv 2022年

作者： Jiang, Junjie Huang, Zi-Gang Grebogi, Celso Lai, Ying-Cheng The Key Laboratory of Biomedical Information Engineering of Ministry of Education Institute of Health and Rehabilitation Science School of Life Science and Technology Research Center for Brain-inspired Intelligence Xi’an Jiaotong University The Key Laboratory of Neuro-informatics & Rehabilitation Engineering of Ministry of Civil Affairs Shaanxi Xi’an China School of Electrical Computer and Energy Engineering Arizona State University TempeAZ85287 United States Institute for Complex Systems and Mathematical Biology School of Natural and Computing Sciences King’s College University of Aberdeen AB24 3UE United Kingdom Department of Physics Arizona State University TempeAZ85287 United States

We develop a deep convolutional neural network (DCNN) based framework for model-free prediction of the occurrence of extreme events both in time ("when") and in space ("where") in nonlinear physical systems of spatial dimension two. The measurements or data are a set of two-dimensional snapshots or images. For a desired time horizon of prediction, a proper labeling scheme can be designated to enable successful training of the DCNN and subsequent prediction of extreme events in time. Given that an extreme event has been predicted to occur within the time horizon, a space-based labeling scheme can be applied to predict, within certain resolution, the location at which the event will occur. We use synthetic data from the 2D complex Ginzburg-Landau equation and empirical wind speed data of the North Atlantic ocean to demonstrate and validate our machine-learning based prediction framework. The trade-offs among the prediction horizon, spatial resolution, and accuracy are illustrated, and the detrimental effect of spatially biased occurrence of extreme event on prediction accuracy is discussed. The deep learning framework is viable for predicting extreme events in the real world. © 2022, CC BY.

关键词： Forecasting

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An Enhanced Fault Diagnosis Method with Uncertainty Quantification Using Bayesian Convolutional Neural Network

An Enhanced Fault Diagnosis Method with Uncertainty Quantifi...

引用

IEEE International Conference on Automation Science and Engineering (CASE)

作者： Qihang Fang Gang Xiong Xiuqin Shang Sheng Liu Bin Hu Zhen Shen State Key Laboratory for Management and Control of Complex Systems Institute of Automation Chinese Academy of Sciences School of Artificial Intelligence University of Chinese Academy of Sciences Beijing Engineering Research Center of Intelligent Systems and Technology Institute of Automation Guangdong Engineering Research Center of 3D Printing and Intelligent Manufacturing Cloud Computing Center Chinese Academy of Sciences China

ISBN: (数字)9781728169040

ISBN: (纸本)9781728169057

Fault diagnosis is a vital technique to pinpoint the machine malfunctions in manufacturing systems. In recent years, the deep learning techniques greatly improve the fault detection accuracy, but there still remain some problems. If one fault is absent in the training data or the fault signal is disturbed by severe noise interference, the fault classifier may misjudge the health state. This problem limits the reliability of the fault diagnosis in real applications. In this paper, we enhance the fault diagnosis method by using Bayesian Convolutional Neural Network (BCNN). A Shannon entropy-based method is presented to quantify the prediction uncertainty. The BCNN turns the deterministic predictions to probabilistic distributions and enhances the robustness of the fault diagnosis. The uncertainty quantification method helps to indicate the wrong predictions, detect unknown faults, and discover the strong disturbances. Then, a fine-tuning strategy is applied to enhance the model performance further. The potential usability of the proposed method in monitoring the motors of 3D printers is studied. And the experiment is conducted on a motor bearing dataset provided by Case Western Reserve University. The proposed BCNN achieves 99.82% fault classification accuracy over nine health conditions. Its robustness is verified by comparing the testing accuracy with three other methods on the noisy datasets. And the uncertainty quantification method successfully detects the outlier inputs.

关键词： Fault diagnosis Uncertainty Bayes methods Circuit faults Robustness Predictive models Noise measurement

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ACG-Engine: An Inference Accelerator for Content Generative Neural Networks

ACG-Engine: An Inference Accelerator for Content Generative ...

引用

IEEE International Conference on computer-Aided Design

作者： Haobo Xu Ying Wang Yujie Wang Jiajun Li Bosheng Liu Yinhe Han University of Chinese Academy of Sciences State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Research Center for Intelligent Computing Systems Institute of Computing Technology Chinese Academy of Sciences

The technological breakthrough in Generative Adversarial Networks (GAN) has propelled the advancement of content generative applications such as AI-based paintings, style transfer, and music composition. However, in contrast to previous deep learning models for prediction and categorization, generative networks generally rely on instance normalization (IN) layer for better feature distribution, which performs significantly better than batch normalization(BN) in image style-transfer, image to image translation, etc. Unlike batch or group normalization that can be fused into convolutional layers and ignored during the network inference stage, an instance normalization layer induces intensive computation and memory access. However, prior deep learning accelerator designs for traditional Neural Network and Generative Adversarial Networks mostly focus on the acceleration of convolution and deconvolution layer but lack of support for IN operations, which could become a performance bottleneck on edge devices with insufficient computational power. To address this problem, we propose an inference accelerator for content generation (ACG-Engine) aimed to support the fundamental operations of generative networks, including convolution layers, deconvolution layers, specifically instance normalization layer. We performed a hardware-aware mathematical transformation of the IN operation for less computation complexity and memory-friendliness, so that it can be efficiently mapped to the classic 2D processing element array. Owing to the proposed optimization techniques, ACG-Engine achieves 4.56X speedup and improve power efficiency up to 29X compared to prior baseline acceleration scheme in generative network acceleration. In addition, ACG-Engine can achieve performance comparable to the classic CNN-specific accelerators with negligible power consumption and area overhead.

关键词： Performance evaluation Deep learning Deconvolution Convolution Neural networks Generative adversarial networks Acceleration

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VALID: A Comprehensive Virtual Aerial Image Dataset

VALID: A Comprehensive Virtual Aerial Image Dataset

引用

IEEE International Conference on Robotics and Automation (ICRA)

作者： Lyujie Chen Feng Liu Yan Zhao Wufan Wang Xiaming Yuan Jihong Zhu Department of Computer Science and Technology State Key Laboratory of Intelligent Technology and Systems Beijing National Research Center for Information Science and Technology Tsinghua University Beijing Department of Precision Instrument Tsinghua University Beijing

ISBN: (数字)9781728173955

ISBN: (纸本)9781728173962

Aerial imagery plays an important role in land-use planning, population analysis, precision agriculture, and unmanned aerial vehicle tasks. However, existing aerial image datasets generally suffer from the problem of inaccurate labeling, single ground truth type, and few category numbers. In this work, we implement a simulator that can simultaneously acquire diverse visual ground truth data in the virtual environment. Based on that, we collect a comprehensive Virtual AeriaL Image Dataset named VALID, consisting of 6690 high-resolution images, all annotated with panoptic segmentation on 30 categories, object detection with oriented bounding box, and binocular depth maps, collected in 6 different virtual scenes and 5 various ambient conditions (sunny, dusk, night, snow and fog). To our knowledge, VALID is the first aerial image dataset that can provide panoptic level segmentation and complete dense depth maps. We analyze the characteristics of VALID and evaluate state-of-the-art methods for multiple tasks to provide reference baselines. The experiment results demonstrate that VALID is well presented and challenging. The dataset is available at https://***/view/valid-dataset/.

关键词： Image segmentation Semantics Task analysis Object detection Image color analysis Benchmark testing Labeling

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