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Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…

Materials Science · Physics 2025-03-04 Onur Boyar , Indra Priyadarsini , Seiji Takeda , Lisa Hamada

We introduce LAMPO, a novel paradigm that leverages Large Language Models (LLMs) for solving few-shot multi-class ordinal classification tasks. Unlike conventional methods, which concatenate all demonstration examples with the test instance…

Machine Learning · Computer Science 2024-08-08 Zhen Qin , Junru Wu , Jiaming Shen , Tianqi Liu , Xuanhui Wang

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like…

Artificial Intelligence · Computer Science 2024-12-17 Zimin Zhang , Qianli Wu , Botao Xia , Fang Sun , Ziniu Hu , Yizhou Sun , Shichang Zhang

Proprietary workflow modeling languages such as Smart Forms & Smart Flow hamper interoperability and reuse because they lock process knowledge into closed formats. To address this vendor lock-in and ease migration to open standards, we…

Software Engineering · Computer Science 2025-11-18 Francisco Abreu , Luís Cruz , Sérgio Guerreiro

MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for…

Machine Learning · Computer Science 2023-10-24 Paul J. Atzberger

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…

Ontologies order and interconnect knowledge of a certain field in a formal and semantic way so that they are machine-parsable. They try to define allwhere acceptable definition of concepts and objects, classify them, provide properties as…

Artificial Intelligence · Computer Science 2020-02-11 Christian Pachl , Nils Frank , Jan Breitbart , Stefan Bräse

Tiny machine learning (TinyML) has gained widespread popularity where machine learning (ML) is democratized on ubiquitous microcontrollers, processing sensor data everywhere in real-time. To manage TinyML in the industry, where mass…

Artificial Intelligence · Computer Science 2022-02-21 Haoyu Ren , Darko Anicic , Thomas Runkler

Recent advances in Tiny Machine Learning (TinyML) empower low-footprint embedded devices for real-time on-device Machine Learning. While many acknowledge the potential benefits of TinyML, its practical implementation presents unique…

Machine Learning · Computer Science 2024-05-17 Haoyu Ren , Xue Li , Darko Anicic , Thomas A. Runkler

Optimizing complex systems, from discovering therapeutic drugs to designing high-performance materials, remains a fundamental challenge across science and engineering, as the underlying rules are often unknown and costly to evaluate.…

Machine Learning · Computer Science 2026-01-13 Tailin Zhou , Zhilin Chen , Wenlong Lyu , Zhitang Chen , Danny H. K. Tsang , Jun Zhang

Recent advances in product bundling have leveraged multimodal information through sophisticated encoders, but remain constrained by limited semantic understanding and a narrow scope of knowledge. Therefore, some attempts employ In-context…

Information Retrieval · Computer Science 2025-02-04 Xiaohao Liu , Jie Wu , Zhulin Tao , Yunshan Ma , Yinwei Wei , Tat-seng Chua

This paper investigates Path planning Among Movable Obstacles (PAMO), which seeks a minimum cost collision-free path among static obstacles from start to goal while allowing the robot to push away movable obstacles (i.e., objects) along its…

Robotics · Computer Science 2025-03-07 Zhongqiang Ren , Bunyod Suvonov , Guofei Chen , Botao He , Yijie Liao , Cornelia Fermuller , Ji Zhang

The purpose of this paper is to describe and analyze the development of a knowledge-based infrastructure to support MSP decision-making processes. The paper emerged from a study to define specifications for a knowledge-based infrastructure…

Computers and Society · Computer Science 2019-11-25 Nii Antiaye Addy , Arash Shaban-Nejad , David L. Buckeridge , Laurette Dubé

Managing the growing data from renewable energy production plants for effective decision-making often involves leveraging Ontology-based Data Access (OBDA), a well-established approach that facilitates querying diverse data through a shared…

Databases · Computer Science 2024-10-17 Marco Calautti , Damiano Duranti , Paolo Giorgini

State Space Models (SSMs), particularly the Mamba architecture, have recently emerged as powerful alternatives to Transformers for sequence modeling, offering linear computational complexity while achieving competitive performance. Yet,…

Computer Vision and Pattern Recognition · Computer Science 2025-11-18 Mohamed A. Mabrok , Yalda Zafari

Collaborative perception integrates multi-agent perspectives to enhance the sensing range and overcome occlusion issues. While existing multimodal approaches leverage complementary sensors to improve performance, they are highly prone to…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Jiageng Wen , Shengjie Zhao , Bing Li , Jiafeng Huang , Kenan Ye , Hao Deng

Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena…

Machine Learning · Computer Science 2025-10-27 Jiyu Cui , Fang Wu , Haokai Zhao , Minggao Feng , Xenophon Evangelopoulos , Andrew I. Cooper , Yejin Choi

Navigation among movable obstacles (NAMO) is a critical task in robotics, often challenged by real-world uncertainties such as observation noise, model approximations, action failures, and partial observability. Existing solutions…

Robotics · Computer Science 2025-10-13 Kai Zhang , Eric Lucet , Julien Alexandre Dit Sandretto , Shoubin Chen , David Filliat

With the explosive growth of data, long-sequence modeling has become increasingly important in tasks such as natural language processing and bioinformatics. However, existing methods face inherent trade-offs between efficiency and memory.…

Machine Learning · Computer Science 2025-10-07 Youjin Wang , Yangjingyi Chen , Jiahao Yan , Jiaxuan Lu , Xiao Sun

Large language models (LLMs) achieve strong performance across a wide range of tasks, but remain frozen after pretraining until subsequent updates. Many real-world applications require timely, domain-specific information, motivating the…