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Integration of artificial intelligent (AI) agents in higher education is transforming teaching, learning and administrative processes. Although existing AI agents effectively support individual tasks, their implementation remains fragmented…

Artificial Intelligence · Computer Science 2026-05-15 Vidya K Sudarshan , Anushka Sisodia , Reshma A Ramachandra , Sia Batra , Josephine Chong Leng Leng

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Artificial Intelligence · Computer Science 2024-12-16 Nathaniel H. Park , Tiffany J. Callahan , James L. Hedrick , Tim Erdmann , Sara Capponi

We introduce the concept of "Design Agents" for engineering applications, particularly focusing on the automotive design process, while emphasizing that our approach can be readily extended to other engineering and design domains. Our…

Artificial Intelligence · Computer Science 2025-12-04 Mohamed Elrefaie , Janet Qian , Raina Wu , Qian Chen , Angela Dai , Faez Ahmed

Large Language Models (LLMs) enhance their problem-solving capability by utilizing external tools. However, in open-world scenarios with massive and evolving tool repositories, existing methods relying on static embedding retrieval or…

Computation and Language · Computer Science 2026-04-16 Shouzheng Huang , Meishan Zhang , Baotian Hu , Min Zhang

The advancement in generative AI could be boosted with more accessible mathematics. Beyond human-AI chat, large language models (LLMs) are emerging in programming, algorithm discovery, and theorem proving, yet their genomics application is…

Other Quantitative Biology · Quantitative Biology 2023-07-07 Melanie Swan , Takashi Kido , Eric Roland , Renato P. dos Santos

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…

Chemical Physics · Physics 2025-06-11 Thang D. Pham , Aditya Tanikanti , Murat Keçeli

Artificial Intelligence (AI) pipelines have become integral to modern research, supporting fields such as Medical Sciences, Agriculture, and Social Sciences, and enabling large-scale data analysis, predictive modeling, and the automation of…

Information Retrieval · Computer Science 2026-05-20 Hyacinth Ali , Jessie Galasso-Carbonnel , Houari Sahraoui

We discuss the challenges and propose a framework for evaluating engineering artificial general intelligence (eAGI) agents. We consider eAGI as a specialization of artificial general intelligence (AGI), deemed capable of addressing a broad…

Artificial Intelligence · Computer Science 2025-05-19 Sandeep Neema , Susmit Jha , Adam Nagel , Ethan Lew , Chandrasekar Sureshkumar , Aleksa Gordic , Chase Shimmin , Hieu Nguygen , Paul Eremenko

The literature has witnessed an emerging interest in AI agents for automated assessment of scientific papers. Existing benchmarks focus primarily on the computational aspect of this task, testing agents' ability to reproduce or replicate…

As data continues to grow in scale and complexity, preparing, transforming, and analyzing it remains labor-intensive, repetitive, and difficult to scale. Since data contains knowledge and AI learns knowledge from it, the alignment between…

Artificial Intelligence · Computer Science 2025-10-07 Yanjie Fu , Dongjie Wang , Wangyang Ying , Xinyuan Wang , Xiangliang Zhang , Huan Liu , Jian Pei

The arrival of large language models (LLMs) capable of multi-step reasoning, tool use, and long-horizon planning has produced a qualitative shift in software engineering. Where earlier code-completion tools such as GitHub Copilot operated…

Software Engineering · Computer Science 2026-04-30 Happy Bhati

AI tasks encompass a wide range of domains and fields. While numerous AI models have been designed for specific tasks and applications, they often require considerable human efforts in finding the right model architecture, optimization…

Computation and Language · Computer Science 2023-05-05 Shujian Zhang , Chengyue Gong , Lemeng Wu , Xingchao Liu , Mingyuan Zhou

The discovery of novel catalysts tailored for particular applications is a major challenge for the twenty-first century. Traditional methods for this include time-consuming and expensive experimental trial-and-error approaches in labs based…

Computation and Language · Computer Science 2026-05-29 Achuth Chandrasekhar , Janghoon Ock , Amir Barati Farimani

Metamaterials, renowned for their exceptional mechanical, electromagnetic, and thermal properties, hold transformative potential across diverse applications, yet their design remains constrained by labor-intensive trial-and-error methods…

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing,…

Artificial Intelligence · Computer Science 2025-08-12 Lance Yao , Suman Samantray , Ayana Ghosh , Kevin Roccapriore , Libor Kovarik , Sarah Allec , Maxim Ziatdinov

With the recent emergence of revolutionary autonomous agentic systems, research community is witnessing a significant shift from traditional static, passive, and domain-specific AI agents toward more dynamic, proactive, and generalizable…

Computer Vision and Pattern Recognition · Computer Science 2025-10-14 Huanjin Yao , Ruifei Zhang , Jiaxing Huang , Jingyi Zhang , Yibo Wang , Bo Fang , Ruolin Zhu , Yongcheng Jing , Shunyu Liu , Guanbin Li , Dacheng Tao

Research funding discovery remains fundamentally fragmented: researchers navigate disparate agency portals (e.g., in the United States, NSF, NIH, DARPA, Grants.gov, and many others) with heterogeneous interfaces, search capabilities, and…

Artificial Intelligence · Computer Science 2026-05-05 Zhisheng Tang , Mayank Kejriwal

Data-driven artificial intelligence (AI) approaches are fundamentally transforming the discovery of new materials. Despite the unprecedented availability of materials data in the scientific literature, much of this information remains…

Artificial Intelligence · Computer Science 2026-01-29 Di Zhang , Xue Jia , Tran Ba Hung , Seong Hoon Jang , Linda Zhang , Ryuhei Sato , Yusuke Hashimoto , Toyoto Sato , Kiyoe Konno , Shin-ichi Orimo , Hao Li

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Materials Science · Physics 2025-08-06 Albertus Denny Handoko , Riko I Made

Large Language Models~(LLMs) have demonstrated capabilities across various applications but face challenges such as hallucination, limited reasoning abilities, and factual inconsistencies, especially when tackling complex, domain-specific…