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This paper introduces a generalization of Convolutional Neural Networks (CNNs) to graphs with irregular linkage structures, especially heterogeneous graphs with typed nodes and schemas. We propose a novel spatial convolution operation to…

Machine Learning · Computer Science 2019-07-23 Aravind Sankar , Xinyang Zhang , Kevin Chen-Chuan Chang

Large language models (LLMs) have presented significant opportunities to enhance various machine learning applications, including graph neural networks (GNNs). By leveraging the vast open-world knowledge within LLMs, we can more effectively…

Machine Learning · Computer Science 2025-02-18 Yuxia Wu , Shujie Li , Yuan Fang , Chuan Shi

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Machine Learning · Computer Science 2025-01-10 Mohsen Rashki

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

Other Condensed Matter · Physics 2025-02-04 Gavin Nop , Micah Mundy , Durga Paudyal , Jonathan Smith

In the last two years, convolutional neural networks (CNNs) have achieved an impressive suite of results on standard recognition datasets and tasks. CNN-based features seem poised to quickly replace engineered representations, such as SIFT…

Computer Vision and Pattern Recognition · Computer Science 2014-09-23 Pulkit Agrawal , Ross Girshick , Jitendra Malik

Data analyses in particle physics rely on an accurate simulation of particle collisions and a detailed simulation of detector effects to extract physics knowledge from the recorded data. Event generators together with a GEANT-based…

High Energy Physics - Experiment · Physics 2025-05-12 CMS Collaboration

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Materials Science · Physics 2021-09-28 Sadman Sadeed Omee , Steph-Yves Louis , Nihang Fu , Lai Wei , Sourin Dey , Rongzhi Dong , Qinyang Li , Jianjun Hu

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Machine Learning · Computer Science 2024-08-28 Sakhinana Sagar Srinivas , Venkataramana Runkana

Graph neural networks (GNNs) have been successfully applied in many structured data domains, with applications ranging from molecular property prediction to the analysis of social networks. Motivated by the broad applicability of GNNs, we…

Machine Learning · Computer Science 2021-10-12 Clemens Damke , Eyke Hüllermeier

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Computation and Language · Computer Science 2025-09-26 Peng Zhou , Lai Hou Tim , Zhixiang Cheng , Kun Xie , Chaoyi Li , Wei Liu , Xiangxiang Zeng

We propose a novel framework that leverages large language models (LLMs) to guide the rank selection in tensor network models for higher-order data analysis. By utilising the intrinsic reasoning capabilities and domain knowledge of LLMs,…

Machine Learning · Computer Science 2024-10-15 Giorgos Iacovides , Wuyang Zhou , Danilo Mandic

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent…

Machine Learning · Computer Science 2024-06-06 Yogesh Verma , Amauri H Souza , Vikas Garg

Machine Learning (ML) techniques have been employed for the high energy physics (HEP) community since the early 80s to deal with a broad spectrum of problems. This work explores the prospects of using Deep Learning techniques to estimate…

High Energy Physics - Phenomenology · Physics 2022-06-22 Neelkamal Mallick , Suraj Prasad , Aditya Nath Mishra , Raghunath Sahoo , Gergely Gábor Barnaföldi

Time, cost, and energy efficiency are critical considerations in Deep-Learning (DL), particularly when processing long texts. Transformers, which represent the current state of the art, exhibit quadratic computational complexity relative to…

Computation and Language · Computer Science 2025-07-11 Fardin Rastakhiz

Hyper-parameters (HPs) are an important part of machine learning (ML) model development and can greatly influence performance. This paper studies their behavior for three algorithms: Extreme Gradient Boosting (XGB), Random Forest (RF), and…

Machine Learning · Computer Science 2022-11-17 Anwesha Bhattacharyya , Joel Vaughan , Vijayan N. Nair

Given a maze populated with different objects, one may task a robot with a sequential goal completion task, e.g. 1) pick up a key then 2) unlock the door then 3) unlock the treasure chest. A typical machine learning (ML) solution would…

Neural and Evolutionary Computing · Computer Science 2024-05-01 Nathan McDonald

Deep multi-task learning attracts much attention in recent years as it achieves good performance in many applications. Feature learning is important to deep multi-task learning for sharing common information among tasks. In this paper, we…

Machine Learning · Computer Science 2020-02-13 Pengxin Guo , Chang Deng , Linjie Xu , Xiaonan Huang , Yu Zhang

The recent advancement in deep learning (DL) for automatic modulation classification (AMC) of wireless signals has encouraged numerous possible applications on resource-constrained edge devices. However, developing optimized DL models…

Signal Processing · Electrical Eng. & Systems 2024-04-25 Nayan Moni Baishya , B. R. Manoj , Prabin K. Bora

Event generators in high-energy nuclear and particle physics play an important role in facilitating studies of particle reactions. We survey the state-of-the-art of machine learning (ML) efforts at building physics event generators. We…

High Energy Physics - Phenomenology · Physics 2021-12-30 Yasir Alanazi , N. Sato , Pawel Ambrozewicz , Astrid N. Hiller Blin , W. Melnitchouk , Marco Battaglieri , Tianbo Liu , Yaohang Li