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Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Computational Physics · Physics 2019-08-20 Chengqiang Lu , Qi Liu , Chao Wang , Zhenya Huang , Peize Lin , Lixin He

Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…

Machine Learning · Computer Science 2020-11-20 Tao Huang , Yihan Zhang , Jiajing Wu , Junyuan Fang , Zibin Zheng

Exogenous variables offer valuable supplementary information for predicting future endogenous variables. Forecasting with exogenous variables needs to consider both past-to-future dependencies (i.e., temporal correlations) and the influence…

Machine Learning · Computer Science 2026-05-04 Zhengyu Li , Xiangfei Qiu , Yuhan Zhu , Xingjian Wu , Jilin Hu , Chenjuan Guo , Bin Yang

Multivariate time series (MTS) forecasting plays an important role in the automation and optimization of intelligent applications. It is a challenging task, as we need to consider both complex intra-variable dependencies and inter-variable…

Machine Learning · Computer Science 2023-04-11 Ling Chen , Donghui Chen , Zongjiang Shang , Binqing Wu , Cen Zheng , Bo Wen , Wei Zhang

Time-evolving traffic flow forecasting are playing a vital role in intelligent transportation systems and smart cities. However, the dynamic traffic flow forecasting is a highly nonlinear problem with complex temporal-spatial dependencies.…

Machine Learning · Computer Science 2025-08-05 Zhenan Lin , Yuni Lai , Wai Lun Lo , Richard Tai-Chiu Hsung , Harris Sik-Ho Tsang , Xiaoyu Xue , Kai Zhou , Yulin Zhu

An increasing body of research focuses on using neural networks to model time series. A common assumption in training neural networks via maximum likelihood estimation on time series is that the errors across time steps are uncorrelated.…

Machine Learning · Computer Science 2021-10-12 Fan-Keng Sun , Christopher I. Lang , Duane S. Boning

We consider a setting where multiple entities inter-act with each other over time and the time-varying statuses of the entities are represented as multiple correlated time series. For example, speed sensors are deployed in different…

Machine Learning · Computer Science 2021-03-23 Razvan-Gabriel Cirstea , Chenjuan Guo , Bin Yang

Conformal Prediction is a robust framework that ensures reliable coverage across machine learning tasks. Although recent studies have applied conformal prediction to graph neural networks, they have largely emphasized post-hoc prediction…

Machine Learning · Computer Science 2024-10-30 Yuntian He , Pranav Maneriker , Anutam Srinivasan , Aditya T. Vadlamani , Srinivasan Parthasarathy

Multiple change point (MCP) detection in non-stationary time series is challenging due to the variety of underlying patterns. To address these challenges, we propose a novel algorithm that integrates Active Learning (AL) with Deep Gaussian…

Machine Learning · Computer Science 2025-05-28 Hao Zhao , Rong Pan

Traffic forecasting is an integral part of intelligent transportation systems (ITS). Achieving a high prediction accuracy is a challenging task due to a high level of dynamics and complex spatial-temporal dependency of road networks. For…

Machine Learning · Computer Science 2021-10-28 Sikai Zhang , Hong Zheng , Hongyi Su , Bo Yan , Jiamou Liu , Song Yang

Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts the applicability of these prediction models. In this paper,…

Machine Learning · Computer Science 2025-06-09 Zishan Shu , Yufan Deng , Hongyu Zhang , Zhiwei Nie , Jie Chen

Real-world time-series data often exhibit non-stationarity, including changing trends, irregular seasonality, and residuals. In terms of changing trends, recently proposed multi-layer perceptron (MLP)-based models have shown excellent…

Machine Learning · Computer Science 2025-09-26 Gawon Lee , Hanbyeol Park , Minseop Kim , Dohee Kim , Hyerim Bae

Time series forecasting lies at the core of important real-world applications in many fields of science and engineering. The abundance of large time series datasets that consist of complex patterns and long-term dependencies has led to the…

Machine Learning · Computer Science 2023-12-01 Nancy Xu , Chrysoula Kosma , Michalis Vazirgiannis

Multivariate time-series forecasting plays a crucial role in many real-world applications. It is a challenging problem as one needs to consider both intra-series temporal correlations and inter-series correlations simultaneously. Recently,…

Machine Learning · Computer Science 2021-03-16 Defu Cao , Yujing Wang , Juanyong Duan , Ce Zhang , Xia Zhu , Conguri Huang , Yunhai Tong , Bixiong Xu , Jing Bai , Jie Tong , Qi Zhang

Multivariate time series forecasting is widely used in various fields. Reasonable prediction results can assist people in planning and decision-making, generate benefits and avoid risks. Normally, there are two characteristics of time…

Machine Learning · Computer Science 2021-03-23 Yifu Zhou , Ziheng Duan , Haoyan Xu , Jie Feng , Anni Ren , Yueyang Wang , Xiaoqian Wang

We introduce a neural network conformal prediction method for time series that enhances adaptivity in non-stationary environments. Our approach acts as a neural controller designed to achieve desired target coverage, leveraging auxiliary…

Machine Learning · Computer Science 2024-12-25 Ruipu Li , Alexander Rodríguez

Sufficiently modeling the correlations among variables (aka channels) is crucial for achieving accurate multivariate time series forecasting (MTSF). In this paper, we propose a novel technique called Temporal Query (TQ) to more effectively…

Machine Learning · Computer Science 2025-09-12 Shengsheng Lin , Haojun Chen , Haijie Wu , Chunyun Qiu , Weiwei Lin

Sequential recommendation (SR) aims to predict the next purchasing item according to users' dynamic preference learned from their historical user-item interactions. To improve the performance of recommendation, learning dynamic…

Information Retrieval · Computer Science 2024-12-31 Chuan He , Yongchao Liu , Qiang Li , Weiqiang Wang , Xin Fu , Xinyi Fu , Chuntao Hong , Xinwei Yao

Multivariate time series (MTS) forecasting is crucial in many real-world applications. To achieve accurate MTS forecasting, it is essential to simultaneously consider both intra- and inter-series relationships among time series data.…

Machine Learning · Computer Science 2024-02-26 Kun Yi , Qi Zhang , Hui He , Kaize Shi , Liang Hu , Ning An , Zhendong Niu

Forecasting with multivariate time series, which aims to predict future values given previous and current several univariate time series data, has been studied for decades, with one example being ARIMA. Because it is difficult to measure…

Artificial Intelligence · Computer Science 2020-10-19 Youngjin Park , Deokjun Eom , Byoungki Seo , Jaesik Choi