English
Related papers

Related papers: Agentic AI and Machine Learning for Accelerated Ma…

200 papers

Novel diagnostic and therapeutic radiopharmaceuticals are increasingly becoming a central part of personalized medicine. Continued innovation in the development of new radiopharmaceuticals is key to sustained growth and advancement of…

Biomolecules · Quantitative Biology 2021-08-06 Bahar Ataeinia , Pedram Heidari

Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extends to technical challenges within science and engineering,…

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Data Analysis, Statistics and Probability · Physics 2019-02-21 Mojtaba Haghighatlari , Johannes Hachmann

Data-driven artificial intelligence models fed with published scientific findings have been used to create powerful prediction engines for scientific and technological advance, such as the discovery of novel materials with desired…

Artificial Intelligence · Computer Science 2021-04-13 Jamshid Sourati , James Evans

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

Intelligent agents stand out as a potential path toward artificial general intelligence (AGI). Thus, researchers have dedicated significant effort to diverse implementations for them. Benefiting from recent progress in large language models…

Artificial Intelligence · Computer Science 2024-01-09 Yuheng Cheng , Ceyao Zhang , Zhengwen Zhang , Xiangrui Meng , Sirui Hong , Wenhao Li , Zihao Wang , Zekai Wang , Feng Yin , Junhua Zhao , Xiuqiang He

Agentic Artificial Intelligence (AI) can autonomously pursue long-term goals, make decisions, and execute complex, multi-turn workflows. Unlike traditional generative AI, which responds reactively to prompts, agentic AI proactively…

Computers and Society · Computer Science 2025-02-18 Anirban Mukherjee , Hannah Hanwen Chang

In recent decades, artificial intelligence (AI) including machine learning (ML) have become vital for space missions enabling rapid data processing, advanced pattern recognition, and enhanced insight extraction. These tools are especially…

Artificial intelligence (AI) methods have become critical in scientific applications to help accelerate scientific discovery. Large language models (LLMs) are being considered as a promising approach to address some of the challenging…

Artificial Intelligence (AI) has been improving the performance of systems for a diverse set of tasks and introduced a more interactive generation of personal agents. Despite the current trend of applying AI for a great amount of areas, we…

Artificial Intelligence · Computer Science 2021-03-02 Luis Duarte , Jonathan Torres , Vitor Ribeiro , Inês Moreira

Recent advances in large language models (LLMs) have enabled the development of AI agents that exhibit increasingly human-like behaviors, including planning, adaptation, and social dynamics across diverse, interactive, and open-ended…

Neurons and Cognition · Quantitative Biology 2025-06-13 Lin Chen , Yunke Zhang , Jie Feng , Haoye Chai , Honglin Zhang , Bingbing Fan , Yibo Ma , Shiyuan Zhang , Nian Li , Tianhui Liu , Nicholas Sukiennik , Keyu Zhao , Yu Li , Ziyi Liu , Fengli Xu , Yong Li

AI agents have recently shown significant promise in software engineering. Much public attention has been transfixed on the topic of code generation from Large Language Models (LLMs) via a prompt. However, software engineering is much more…

Software Engineering · Computer Science 2025-09-23 Abhik Roychoudhury

In the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and vastness of the catalyst parameter space. The…

Chemical Physics · Physics 2024-02-08 Nung Siong Lai , Yi Shen Tew , Xialin Zhong , Jun Yin , Jiali Li , Binhang Yan , Xiaonan Wang

Artificial Intelligence (AI) is fundamentally reshaping various industries by enhancing decision-making processes, optimizing operations, and unlocking new opportunities for innovation. This paper explores the applications of AI across four…

Machine Learning · Computer Science 2024-09-23 Yijie Weng , Jianhao Wu , Tara Kelly , William Johnson

This position paper argues that the image processing community should broaden its focus from purely model-centric development to include agentic system design as an essential complementary paradigm. While deep learning has significantly…

Computer Vision and Pattern Recognition · Computer Science 2025-05-23 Jinjin Gu

Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…

Software Engineering · Computer Science 2025-04-02 Yao Fehlis , Paul Mandel , Charles Crain , Betty Liu , David Fuller

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

Information and communication technologies have accompanied our everyday life for years. A steadily increasing number of computers, cameras, mobile devices, etc. generate more and more data, but at the same time we realize that the data can…

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

AI agents have been boosted by large language models. AI agents can function as intelligent assistants and complete tasks on behalf of their users with access to tools and the ability to execute commands in their environments. Through…

Cryptography and Security · Computer Science 2024-12-19 Yifeng He , Ethan Wang , Yuyang Rong , Zifei Cheng , Hao Chen