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Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

Chemical Physics · Physics 2026-04-23 Ali Mollahosseini , Mohammed Haroon Dupty , Wee Sun Lee

Many machine learning applications and tasks rely on the stochastic gradient descent (SGD) algorithm and its variants. Effective step length selection is crucial for the success of these algorithms, which has motivated the development of…

Machine Learning · Computer Science 2023-05-18 Shigeng Sun , Yuchen Xie

This study assesses the relative importance of time integration error in present-day climate simulations conducted with the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) at 1-degree horizontal resolution.…

Atmospheric and Oceanic Physics · Physics 2021-03-02 Hui Wan , Shixuan Zhang , Philip J. Rasch , Vincent E. Larson , Xubin Zeng , Huiping Yan

A fundamental dilemma in generative modeling persists: iterative diffusion models achieve outstanding fidelity, but at a significant computational cost, while efficient few-step alternatives are constrained by a hard quality ceiling. This…

Machine Learning · Computer Science 2025-09-05 Zidong Wang , Yiyuan Zhang , Xiaoyu Yue , Xiangyu Yue , Yangguang Li , Wanli Ouyang , Lei Bai

Tropical cyclones (TCs) are powerful, natural phenomena that can severely impact populations and infrastructure. Enhancing our understanding of the mechanisms driving their intensification is crucial for mitigating these impacts. To this…

Atmospheric and Oceanic Physics · Physics 2024-10-30 Yassine Tissaoui , Stephen R. Guimond , Francis X. Giraldo , Simone Marras

Understanding temporal dynamics in medical imaging is crucial for applications such as disease progression modeling, treatment planning and anatomical development tracking. However, most deep learning methods either consider only single…

Computer Vision and Pattern Recognition · Computer Science 2025-09-01 Nico Albert Disch , Yannick Kirchhoff , Robin Peretzke , Maximilian Rokuss , Saikat Roy , Constantin Ulrich , David Zimmerer , Klaus Maier-Hein

In this report, we propose a new adaptive time filter algorithm for the unsteady Stokes/Darcy model. First we present a first order ${\theta}$-scheme with the variable time step which is one parameter family of Linear Multi-step methods and…

Numerical Analysis · Mathematics 2022-08-29 Yi Qin , Yang Wang , Yi Li , Jian Li

The Adaptive Smoothing Method (ASM) is a data-driven approach for traffic state estimation. It interpolates unobserved traffic quantities by smoothing measurements along spatio-temporal directions defined by characteristic traffic wave…

Optimization and Control · Mathematics 2022-12-14 Chuhan Yang , Bilal Thonnam Thodi , Saif Eddin Jabari

The sea surface temperature (SST), a key environmental parameter, is crucial to optimizing production planning, making its accurate prediction a vital research topic. However, the inherent nonlinearity of the marine dynamic system presents…

Machine Learning · Computer Science 2025-04-25 Yin Wang , Chunlin Gong , Xiang Wu , Hanleran Zhang

Destination prediction is an essential task in a variety of mobile applications. In this paper, we optimize the matrix operation and adapt a semi-lazy framework to improve the prediction accuracy and efficiency of a state-of-the-art…

Databases · Computer Science 2018-07-11 Zhou Yang , Heli Sun , Jianbin Huang , Xiaolin Jia , Ziyu Guan , Zhongmeng Zhao

Real time system technology traditionally developed for safety critical systems, has now been extended to support multimedia systems and virtual reality. A large number of real-time application, related to multimedia and adaptive control…

Operating Systems · Computer Science 2012-12-17 Shri Prakash Dwivedi

Trajectory optimization is a fundamental stochastic optimal control problem. This paper deals with a trajectory optimization approach for dynamical systems subject to measurement noise that can be fitted into linear time-varying stochastic…

Systems and Control · Electrical Eng. & Systems 2021-08-24 Prakash Mallick , Zhiyong Chen

Learning from Demonstration (LfD) has emerged as a crucial method for robots to acquire new skills. However, when given suboptimal task trajectory demonstrations with shape characteristics reflecting human preferences but subpar dynamic…

Robotics · Computer Science 2025-04-21 Chenlin Ming , Zitong Wang , Boxuan Zhang , Zhanxiang Cao , Xiaoming Duan , Jianping He

Stochastic alternating direction method of multipliers (SADMM) is a popular method for solving nonconvex nonsmooth optimization in various applications. However, it typically requires an empirical selection of the static batch size for…

Optimization and Control · Mathematics 2026-01-23 Jiachen Jin , Kangkang Deng , Boyu Wang , Hongxia Wang

In many situations, simulation models are developed to handle complex real-world business optimisation problems. For example, a discrete-event simulation model is used to simulate the trailer management process in a big Fast-Moving Consumer…

Neural and Evolutionary Computing · Computer Science 2019-07-18 Dylan Rijnen , Jason Rhuggenaath , Paulo R. de O. da Costa , Yingqian Zhang

Ecosystems are governed by dynamic processes such as competition for resources, reproduction and dispersal. These shape their biodiversity and how the system responds to change. Current approaches to modelling ecosystems, especially plants,…

Quantitative Methods · Quantitative Biology 2023-03-15 Claire L. Harris , Neil Brummitt , Christina A. Cobbold , Richard Reeve

Planning in environments with moving obstacles remains a significant challenge in robotics. While many works focus on navigation and path planning in obstacle-dense spaces, traversing such congested regions is often avoidable by selecting…

Robotics · Computer Science 2025-06-23 Yaroslav Marchukov , Luis Montano

Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medicine. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for…

Machine Learning · Computer Science 2025-02-05 Xi Zhang , Yuan Pu , Yuki Kawamura , Andrew Loza , Yoshua Bengio , Dennis L. Shung , Alexander Tong

Long-term, high-fidelity simulation of slow-changing physical systems, such as the ocean and climate, presents a fundamental challenge in scientific computing. Traditional autoregressive machine learning models often fail in these tasks as…

Machine Learning · Computer Science 2026-01-21 Yuan Gao , Hao Wu , Fan Xu , Yanfei Xiang , Ruijian Gou , Ruiqi Shu , Qingsong Wen , Xian Wu , Kun Wang , Xiaomeng Huang

In neural network training, RMSProp and Adam remain widely favoured optimisation algorithms. One of the keys to their performance lies in selecting the correct step size, which can significantly influence their effectiveness. Additionally,…

Machine Learning · Computer Science 2024-04-05 Alokendu Mazumder , Rishabh Sabharwal , Manan Tayal , Bhartendu Kumar , Punit Rathore