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Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Research waste in biomedical science is driven by redundant studies, incomplete reporting, and the limited scalability of traditional evidence synthesis workflows. We present an AI co-scientist for scalable and transparent knowledge…

Artificial Intelligence · Computer Science 2026-01-21 Arya Rahgozar , Pouria Mortezaagha

We instruct an AI agent to construct two separate agentic AI platforms: one for autonomous training of predictive ML models for human-human and virus-human PPI, and the other for inducing explicit general rules governing human-human and…

Artificial Intelligence · Computer Science 2026-04-28 Hung N. Do , Jessica Z. Kubicek-Sutherland , Oscar A. Negrete , S. Gnanakaran

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming. Extreme scaling and reinforcement learning…

Chemical Physics · Physics 2023-04-12 Daniil A. Boiko , Robert MacKnight , Gabe Gomes

Artificial Intelligence (AI) agents capable of autonomous learning and independent decision-making hold great promise for addressing complex challenges across various critical infrastructure domains, including transportation, energy…

Multiagent Systems · Computer Science 2025-07-02 Hepeng Li , Yuhong Liu , Jun Yan , Jie Gao , Xiaoou Yang

Advances in deep learning have opened an era of abundant and accurate predicted protein structures; however, similar progress in protein ensembles has remained elusive. This review highlights several recent research directions towards…

Biomolecules · Quantitative Biology 2025-09-23 Bowen Jing , Bonnie Berger , Tommi Jaakkola

In the present article, we propose a paradigm shift on evolving Artificial Neural Networks (ANNs) towards a new bio-inspired design that is grounded on the structural properties, interactions, and dynamics of protein networks (PNs): the…

Neural and Evolutionary Computing · Computer Science 2024-06-10 Oscar Lao , Konstantinos Zacharopoulos , Apostolos Fournaris , Rossano Schifanella , Ioannis Arapakis

Artificial intelligence (AI) provides many opportunities to improve private and public life. Discovering patterns and structures in large troves of data in an automated manner is a core component of data science, and currently drives…

Machine Learning · Computer Science 2020-09-25 Vaishak Belle , Ioannis Papantonis

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

Deep learning models for drug-like molecules and proteins overwhelmingly reuse transformer architectures designed for natural language, yet whether molecular sequences benefit from different designs has not been systematically tested. We…

Artificial Intelligence · Computer Science 2026-03-31 Edward Wijaya

The de novo design of proteins refers to creating proteins with specific structures and functions that do not naturally exist. In recent years, the accumulation of high-quality protein structure and sequence data and technological…

Biomolecules · Quantitative Biology 2025-04-24 Yujie Qin , Ming He , Changyong Yu , Ming Ni , Xian Liu , Xiaochen Bo

Achieving advanced machine intelligence remains a central challenge in AI research, often approached through scaling neural architectures and generative models. However, biological systems offer a broader repertoire of strategies for…

Neurons and Cognition · Quantitative Biology 2026-05-26 Giovanni Pezzulo , Michael Levin

Recent progress in autonomous code generation has fueled excitement around AI agents capable of accelerating scientific discovery by running experiments. However, there is currently no benchmark that evaluates whether such agents can…

Artificial Intelligence · Computer Science 2025-06-25 Gyeongwon James Kim , Alex Wilf , Louis-Philippe Morency , Daniel Fried

The emergence of large language models has catalyzed two distinct yet interconnected paradigms in artificial intelligence: standalone AI Agents and collaborative Agentic AI ecosystems. This comprehensive study establishes a definitive…

Artificial Intelligence · Computer Science 2025-06-17 Prashik Buddhaghosh Bansod

Artificial intelligence is undergoing a profound transition from a computational instrument to an autonomous originator of scientific knowledge. This emerging paradigm, the AI scientist, is architected to emulate the complete scientific…

Artificial Intelligence · Computer Science 2026-01-21 Guiyao Tie , Pan Zhou , Lichao Sun

AI agents are beginning to interact with each other directly and across internet platforms and physical environments, creating security challenges beyond traditional cybersecurity and AI safety frameworks. Free-form protocols are essential…

Multiple sequence alignments (MSAs) of proteins encode rich biological information and have been workhorses in bioinformatic methods for tasks like protein design and protein structure prediction for decades. Recent breakthroughs like…

Recently, artificial intelligence has been extensively deployed across various scientific disciplines, optimizing and guiding the progression of experiments through the integration of abundant datasets, whilst continuously probing the vast…

Machine Learning · Computer Science 2023-12-07 Xiaohua Xing , Yuqi Ren , Die Zou , Qiankun Zhang , Bingxuan Mao , Jianquan Yao , Deyi Xiong , Shuang Zhang , Liang Wu

Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood.…

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler