Ling Yang

Ministry of Industry and Information Technology

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Wei Quan Tian

Chongqing University

Weiqi Li

Harbin Institute of Technology

Cuicui Yang

Minzu University of China

Xue-Lian Zheng

Mianyang Normal University

Chaoyuan Zhu

National Yang Ming Chiao Tung University

Jiu Chen

Nanjing Drum Tower Hospital

Shan-Wen Tsai

University of California, Riverside

Hao Zhang

Jilin University

Wanjian Ding

Beijing Normal University

Jianguo Yu

East China University of Science and Technology

Cooperative Institutions

Harbin Institute of Technology

Chinese Academy of Sciences

University of Chinese Academy of Sciences

Chongqing University

National Yang Ming Chiao Tung University

Harbin University

Beijing Normal University

Institute of Atomic and Molecular Sciences, Academia Sinica

Ministry of Education of the People's Republic of China

Shanghai Jiao Tong University

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Acceleration Algorithms in GNNs: A Survey

arXiv (Cornell University) (2024)

Lu Ma Zeang Sheng Xunkai Li Xin-Yi Gao Zhezheng Hao

Graph Neural Networks (GNNs) have demonstrated effectiveness in various graph-based tasks. However, their inefficiency in training and inference presents challenges for scaling up to real-world and large-scale graph applications. To address the critical challenges, a range of algorithms have been proposed to accelerate training and inference of GNNs, attracting increasing attention from the research community. In this paper, we present a systematic review of acceleration algorithms in GNNs, which can be categorized into three main topics based on their purpose: training acceleration, inference acceleration, and execution acceleration. Specifically, we summarize and categorize the existing approaches for each main topic, and provide detailed characterizations of the approaches within each category. Additionally, we review several libraries related to acceleration algorithms in GNNs and discuss our Scalable Graph Learning (SGL) library. Finally, we propose promising directions for future research. A complete summary is presented in our GitHub repository: https://github.com/PKU-DAIR/SGL/blob/main/Awsome-GNN-Acceleration.md.

10.48550/arxiv.2405.04114

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Etching Characteristic of Graphite and Metal Substrates by Hydrocarbon Plasma in Closed Cavity

Plasma Chemistry and Plasma Processing (2020)

Shengqiang Lin Weixing Zhou Ling Yang Xi-Ming Zhu Wen Ting Fu

Plasma Etching

10.1007/s11090-020-10139-2

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Citations (2)

UV photolysis of tetrachloro-p-benzoquinone (TCBQ) in aqueous solution: Mechanistic insight from quantum chemical calculations

Chemical Engineering Journal (2018)

Jia Gu Ling Yang Jin Jiang Jun Ma Yang Song

Intersystem crossing

10.1016/j.cej.2018.12.132

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Citations (19)

Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study

Theoretical Chemistry Accounts (2012)

Ling Yang Rong‐Zhen Liao Wanjian Ding Kai Liu Jianguo Yu

Moiety

Dephosphorylation

Leaving group

Residue (chemistry)

10.1007/s00214-012-1275-y

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Citations (13)

Evolutionary insights into the active-site structures of the metallo-β-lactamase superfamily from a classification study with support vector machine

JBIC Journal of Biological Inorganic Chemistry (2020)

Lili Wang Ling Yang Feng Yulan Hao Zhang

Protein superfamily

10.1007/s00775-020-01822-y

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Citations (1)

A ReaxFF and DFT study of effect and mechanism of an electric field on JP-10 fuel pyrolysis

Journal of the Energy Institute (2023)

Wenjun Zhou Weixing Zhou Yifei Yue Zhenjian Jia Ling Yang

ReaxFF

Aviation fuel

10.1016/j.joei.2023.101445

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Citations (4)

Two-dimensional two-photon absorptions and third-order nonlinear optical properties of I_h fullerenes and fullerene onions

Physical Chemistry Chemical Physics (2020)

Xue-Lian Zheng Ling Yang Bo Shang Mingqian Wang Yingli Niu

The third order static and dynamic nonlinear optical (NLO) responses of Ih symmetry fullerenes (C60, C240, and C540) and fullerene onions (C60@C240 and C60@C240@C540) are predicted using the ZINDO method and the sum-over-states model. The static second hyperpolarizability of Ih symmetry fullerenes increases exponentially with fullerene size [from 10.00 × 10-34 esu in C60 to 3266.74 × 10-34 esu ≈ γ0(C60) × 92.63 in C540]. The external fields of strong third order NLO responses of Ih symmetry fullerenes change from ultra-violet (C60) to the visible region (C540) as the fullerene size increases. The outer layer fullerene in the fullerene onions has dominant contributions to the third order NLO properties of the fullerene onions, and the inter-shell charge-transfer excitations have conspicuous contributions to the third order NLO properties. The two-dimensional two-photon absorption spectra of C60 and C240 show that those fullerenes have strong two-photon absorptions in the visible region with short wavelength and in the ultra-violet region.

10.1039/d0cp01996h

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Citations (19)

Strong second order nonlinear optical properties of azulene-based porphyrin derivatives

Physical Chemistry Chemical Physics (2022)

Cuicui Yang Li Li Wei Quan Tian Weiqi Li Ling Yang

The high stability, feasible modification, and good π-conjugation of porphyrin derivatives render these porphyrin-based nanomaterials suitable as potential third order nonlinear optical (NLO) materials. Introducing an azulene in pristine porphyrins can significantly improve the second order NLO properties of the system, and this is studied in the present work using density functional theory based methods and the sum-over-states model. The relative orientation of azulene plays a determinant role in the enhancement of the static first hyperpolarizability (〈β0〉), e.g., the 〈β0〉 per heavy atom increases from 0.31 × 10-30 esu to 9.78 × 10-30 esu. Further addition of metals (Mg and Zn) in these azulene-fused porphyrin systems leads to an even larger 〈β0〉 per heavy atom of 41.59 × 10-30 esu, much larger than that of a recently reported porphyrin derivative (26.47 × 10-30 esu). A novel strategy to stabilize the electronic structures as well as maintain good second order NLO responses by introducing appropriate metals into the azulene-fused porphyrins is extendable to other similar systems. Strong sum frequency generation and different frequency generations of those azulene-fused porphyrins in visible and near-infrared regions may inspire experimental exploration and related applications of azulene-based porphyrins particularly in biological nonlinear optics.

Azulene

Hyperpolarizability

Flos

Derivative (finance)

10.1039/d2cp00735e

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Citations (12)

Franck–Condon simulation of the A 1B2 → X 1A1 dispersed fluorescence spectrum of fluorobenzene and its rate of the internal conversion

The Journal of Chemical Physics (2011)

Rongxing He Ling Yang Chaoyuan Zhu Masahiro Yamaki Yuan‐Pern Lee

By using three different hybrid exchange-correlation functionals containing 20%, 35%, and 50% of exact Hartree–Fock (HF) exchange of the density functional theory and its time-dependent extension plus the Hartree–Fock and the configuration interaction of single excitation methods, equilibrium geometries, and their 30 vibrational–normal-mode frequencies of the ground S0(1A1) and the first excited S1(1B2) states of fluorobenzene (FB) were calculated. The dispersed fluorescence spectrum and internal conversion (IC) rate of the A 1B2 → X 1A1 transition were simulated by Franck–Condon (FC) calculations within the displaced harmonic oscillator approximation plus anharmonic and distorted corrections. The simulated spectral profile is primarily described by the Franck–Condon progression from the ring-breathing modes v9 and v10 which belong to totally symmetry modes. Anharmonic corrections simultaneously improve the intensity order of $9_1^0$910 and $10_1^0$1010 bands and diminish $1_1^0$110 transition that is fairly strong in harmonic simulations. It is concluded that the amount of Hartree–Fock exchange does impact the geometries and vibrational frequencies of FB molecule, but not the relative intensities of the transitions. It is anharmonic corrections that make the relative intensities of the transitions in good agreement with experimental results. Distorted corrections could assign most of the dominant overtones of out-of-plane nontotally symmetry modes, and the results agree well with the experimental assignments. Furthermore, it was found that the internal conversion rate is dominated by three promoting modes that are computed with lowing symmetry to C1. By choosing dephasing width as 10 cm−1 that is consistent with spectral simulation, we obtained the lifetimes of the A 1B2 → X 1A1 de-excitation as 11 and 19 ns, respectively, from TD(B3LYP) and HF/CIS calculations in comparison with the experimental value 14.75 ns.

Fluorobenzene

Harmonic

10.1063/1.3559454

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Citations (20)

Absorption and fluorescence spectra of the neutral and anionic green fluorescent protein chromophore: Franck–Condon simulation

Chemical Physics Letters (2012)

Tsung-wei Huang Ling Yang Chaoyuan Zhu Sheng Hsien Lin

Chromophore

10.1016/j.cplett.2012.05.039

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Citations (18)