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Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such…

Machine Learning · Computer Science 2024-06-25 Tianlang Chen , Shengjie Luo , Di He , Shuxin Zheng , Tie-Yan Liu , Liwei Wang

Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must also be accurately included in machine-learned force fields.…

Chemical Physics · Physics 2026-02-26 Evgeny Moerman , Adil Kabylda , Almaz Khabibrakhmanov , Alexandre Tkatchenko

In this paper, we introduce \texttt{IAFormer}, a novel Transformer-based architecture that efficiently integrates pairwise particle interactions through a dynamic sparse attention mechanism. \texttt{IAFormer} has two new mechanisms within…

High Energy Physics - Phenomenology · Physics 2026-04-21 W. Esmail , A. Hammad , M. Nojiri

Understanding user intent is essential for situational and context-aware decision-making. Motivated by a real-world scenario, this work addresses intent predictions of smart device users in the vicinity of vehicles by modeling sequential…

This research endeavors to offer insights into unlocking the further potential of transformer-based architectures. One of the primary motivations is to offer a geometric interpretation for the attention mechanism in transformers. In our…

Machine Learning · Computer Science 2025-12-16 Zhongping Ji

In this work, we aim to improve the 3D reasoning ability of Transformers in multi-view 3D human pose estimation. Recent works have focused on end-to-end learning-based transformer designs, which struggle to resolve geometric information…

Computer Vision and Pattern Recognition · Computer Science 2023-11-21 Ziwei Liao , Jialiang Zhu , Chunyu Wang , Han Hu , Steven L. Waslander

Large language models based on the Transformer architecture have demonstrated impressive capabilities to learn in context. However, existing theoretical studies on how this phenomenon arises are limited to the dynamics of a single layer of…

Machine Learning · Statistics 2024-06-04 Juno Kim , Taiji Suzuki

We propose a new transformer model for the task of unsupervised learning of skeleton motion sequences. The existing transformer model utilized for unsupervised skeleton-based action learning is learned the instantaneous velocity of each…

Computer Vision and Pattern Recognition · Computer Science 2022-07-14 Boeun Kim , Hyung Jin Chang , Jungho Kim , Jin Young Choi

A core issue in multi-agent federated reinforcement learning is defining how to aggregate insights from multiple agents. This is commonly done by taking the average of each participating agent's model weights into one common model (FedAvg).…

Machine Learning · Computer Science 2023-07-19 Liam Hebert , Lukasz Golab , Pascal Poupart , Robin Cohen

We present a methodology for training foundational transformer models capable of processing collider data with diverse kinematic signatures. Our universal foundation model is designed for simultaneous analysis of all processes involving…

High Energy Physics - Phenomenology · Physics 2025-11-13 E. Abasov , L. Dudko , E. Iudin , A. Markina , P. Volkov , M. Perfilov , A. Zaborenko

Recently multimodal transformer models have gained popularity because their performance on language and vision tasks suggest they learn rich visual-linguistic representations. Focusing on zero-shot image retrieval tasks, we study three…

Computation and Language · Computer Science 2021-02-02 Lisa Anne Hendricks , John Mellor , Rosalia Schneider , Jean-Baptiste Alayrac , Aida Nematzadeh

Multi-head attention empowers the recent success of transformers, the state-of-the-art models that have achieved remarkable success in sequence modeling and beyond. These attention mechanisms compute the pairwise dot products between the…

Machine Learning · Computer Science 2022-06-02 Tan Nguyen , Minh Pham , Tam Nguyen , Khai Nguyen , Stanley J. Osher , Nhat Ho

Recent advancements in attention mechanisms have replaced recurrent neural networks and its variants for machine translation tasks. Transformer using attention mechanism solely achieved state-of-the-art results in sequence modeling. Neural…

Computation and Language · Computer Science 2020-04-02 Prakhar Thapak , Prodip Hore

Flight trajectory prediction for multiple aircraft is essential and provides critical insights into how aircraft navigate within current air traffic flows. However, predicting multi-agent flight trajectories is inherently challenging. One…

Machine Learning · Computer Science 2026-02-06 Seokbin Yoon , Keumjin Lee

The Transformer structures have been widely used in computer vision and have recently made an impact in the area of medical image registration. However, the use of Transformer in most registration networks is straightforward. These networks…

Computer Vision and Pattern Recognition · Computer Science 2024-03-26 Haiqiao Wang , Dong Ni , Yi Wang

Learning representations on large-sized graphs is a long-standing challenge due to the inter-dependence nature involved in massive data points. Transformers, as an emerging class of foundation encoders for graph-structured data, have shown…

Machine Learning · Computer Science 2024-08-19 Qitian Wu , Wentao Zhao , Chenxiao Yang , Hengrui Zhang , Fan Nie , Haitian Jiang , Yatao Bian , Junchi Yan

Multi-person motion prediction remains a challenging problem, especially in the joint representation learning of individual motion and social interactions. Most prior methods only involve learning local pose dynamics for individual motion…

Computer Vision and Pattern Recognition · Computer Science 2023-02-07 Xiaogang Peng , Yaodi Shen , Haoran Wang , Binling Nie , Yigang Wang , Zizhao Wu

Predicting pedestrian behavior is a crucial task for intelligent driving systems. Accurate predictions require a deep understanding of various contextual elements that potentially impact the way pedestrians behave. To address this…

Computer Vision and Pattern Recognition · Computer Science 2022-10-17 Amir Rasouli , Iuliia Kotseruba

It has been challenging to model the complex temporal-spatial dependencies between agents for trajectory prediction. As each state of an agent is closely related to the states of adjacent time steps, capturing the local temporal dependency…

Computer Vision and Pattern Recognition · Computer Science 2025-07-08 Yixin Yan , Yang Li , Yuanfan Wang , Xiaozhou Zhou , Beihao Xia , Manjiang Hu , Hongmao Qin

The Transformer is a sequence model that forgoes traditional recurrent architectures in favor of a fully attention-based approach. Besides improving performance, an advantage of using attention is that it can also help to interpret a model…

Human-Computer Interaction · Computer Science 2019-06-14 Jesse Vig