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Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

计算物理 · 物理学 2020-08-18 Steph-Yves Louis , Yong Zhao , Alireza Nasiri , Xiran Wong , Yuqi Song , Fei Liu , Jianjun Hu

Recent advancements in on-device training for deep neural networks have underscored the critical need for efficient activation compression to overcome the memory constraints of mobile and edge devices. As activations dominate memory usage…

网络与互联网体系结构 · 计算机科学 2025-07-11 Renyuan Liu , Yuyang Leng , Kaiyan Liu , Shaohan Hu , Chun-Fu , Chen , Peijun Zhao , Heechul Yun , Shuochao Yao

Modern computational organic chemistry is becoming increasingly data-driven. There remain a large number of important unsolved problems in this area such as product prediction given reactants, drug discovery, and metric-optimized molecule…

生物大分子 · 定量生物学 2026-02-10 Josh Payne , Mario Srouji , Dian Ang Yap , Vineet Kosaraju

Deep Neural Networks (DNNs) are increasingly deployed across diverse industries, driving demand for mobile device support. However, existing mobile inference frameworks often rely on a single processor per model, limiting hardware…

分布式、并行与集群计算 · 计算机科学 2025-03-28 Yunquan Gao , Zhiguo Zhang , Praveen Kumar Donta , Chinmaya Kumar Dehury , Xiujun Wang , Dusit Niyato , Qiyang Zhang

Neural network-based semantic segmentation has achieved remarkable results when large amounts of annotated data are available, that is, in the supervised case. However, such data is expensive to collect and so methods have been developed to…

计算机视觉与模式识别 · 计算机科学 2021-06-25 Xueqing Deng , Yi Zhu , Yuxin Tian , Shawn Newsam

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…

材料科学 · 物理学 2019-07-11 Tian Xie , Arthur France-Lanord , Yanming Wang , Yang Shao-Horn , Jeffrey C. Grossman

Accurate prediction of the binding affinity between drugs and target proteins is a core task in computer-aided drug design. Existing deep learning methods tend to ignore the information of internal sub-structural features of drug molecules…

生物大分子 · 定量生物学 2025-04-04 Jiannuo Li , Lan Yao

Point cloud semantic segmentation plays an essential role in autonomous driving, providing vital information about drivable surfaces and nearby objects that can aid higher level tasks such as path planning and collision avoidance. While…

计算机视觉与模式识别 · 计算机科学 2020-11-10 Ozan Unal , Luc Van Gool , Dengxin Dai

Bi-type multi-relational heterogeneous graph (BMHG) is one of the most common graphs in practice, for example, academic networks, e-commerce user behavior graph and enterprise knowledge graph. It is a critical and challenge problem on how…

机器学习 · 计算机科学 2022-02-01 Yu Zhao , Shaopeng Wei , Huaming Du , Xingyan Chen , Qing Li , Fuzhen Zhuang , Ji Liu , Gang Kou

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

机器学习 · 计算机科学 2022-08-26 Jay Morgan , Adeline Paiement , Christian Klinke

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of…

机器学习 · 计算机科学 2020-12-21 Chris Zhang , Mengye Ren , Raquel Urtasun

Graph Neural Networks (GNNs) have shown remarkable success in graph representation learning. Unfortunately, current weight assignment schemes in standard GNNs, such as the calculation based on node degrees or pair-wise representations, can…

机器学习 · 计算机科学 2024-07-02 Junfu Wang , Yuanfang Guo , Liang Yang , Yunhong Wang

Although hypergraph neural networks (HGNNs) have emerged as a powerful framework for analyzing complex datasets, their practical performance often remains limited. On one hand, existing networks typically employ a single type of attention…

机器学习 · 计算机科学 2025-11-14 Murong Yang , Shihui Ying , Yue Gao , Xin-Jian Xu

We introduce the Dynamic Capacity Network (DCN), a neural network that can adaptively assign its capacity across different portions of the input data. This is achieved by combining modules of two types: low-capacity sub-networks and…

机器学习 · 计算机科学 2016-05-24 Amjad Almahairi , Nicolas Ballas , Tim Cooijmans , Yin Zheng , Hugo Larochelle , Aaron Courville

We describe the architecture and algorithms of the Adaptive Charging Network (ACN), which was first deployed on the Caltech campus in early 2016 and is currently operating at over 100 other sites in the United States. The architecture…

系统与控制 · 电气工程与系统科学 2020-12-07 Zachary J. Lee , George Lee , Ted Lee , Cheng Jin , Rand Lee , Zhi Low , Daniel Chang , Christine Ortega , Steven H. Low

We present a sketch-based modeling system suitable for detail editing, based on a multilevel representation for surfaces. The main advantage of this representation allowing for the control of local (details) and global changes of the model.…

图形学 · 计算机科学 2014-06-30 Emilio Vital Brazil

The goal of video anomaly detection is tantamount to performing spatio-temporal localization of abnormal events in the video. The multiscale temporal dependencies, visual-semantic heterogeneity, and the scarcity of labeled data exhibited by…

计算机视觉与模式识别 · 计算机科学 2025-07-29 Dezhi An , Wenqiang Liu , Kefan Wang , Zening Chen , Jun Lu , Shengcai Zhang

Dynamic adaptive streaming over HTTP (DASH) has been widely used in video streaming recently. In DASH, the client downloads video chunks in order from a server. The rate adaptation function at the video client enhances the user's…

网络与互联网体系结构 · 计算机科学 2023-08-24 Nghia T. Nguyen , Long Luu , Phuong L. Vo , Thi Thanh Sang Nguyen , Cuong T. Do , Ngoc-thanh Nguyen

This paper presents an efficient method to perform Structured Matrix Approximation by Separation and Hierarchy (SMASH), when the original dense matrix is associated with a kernel function. Given points in a domain, a tree structure is first…

数值分析 · 数学 2017-05-17 Difeng Cai , Edmond Chow , Yousef Saad , Yuanzhe Xi

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

社会与信息网络 · 计算机科学 2026-05-12 Chengcheng Sun , Chenhao Li , Xiang Lin , Tianji Zheng , Fanrong Meng , Xiaobin Rui , Zhixiao Wang