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Protein dynamics underlie many biological functions, yet remain difficult to characterize due to the high computational cost of molecular dynamics simulations and the scarcity of dynamic structural data. This survey reviews recent advances…

Biomolecules · Quantitative Biology 2026-04-29 Haocheng Tang , Liang Shi , Ya-Shi Zhang , Xixian Liu , Jian Tang , Jiarui Lu

While AI systems demonstrate exponentially improving capabilities, the pace of AI research itself remains linearly bounded by human cognitive capacity, creating an increasingly severe development bottleneck. We present ASI-Arch, the first…

Artificial Intelligence · Computer Science 2025-07-25 Yixiu Liu , Yang Nan , Weixian Xu , Xiangkun Hu , Lyumanshan Ye , Zhen Qin , Pengfei Liu

Current deep learning approaches for physiological signal monitoring suffer from static topologies and constant energy consumption. We introduce SGEMAS (Self-Growing Ephemeral Multi-Agent System), a bio-inspired architecture that treats…

Neural and Evolutionary Computing · Computer Science 2025-12-18 Mustapha Hamdi

Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

Biomolecules · Quantitative Biology 2024-09-17 Boqiao Lai

Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) and artificial intelligence (AI) agents have significantly automated data…

As AI systems demonstrate increasingly strong predictive performance, their adoption has grown in numerous domains. However, in high-stakes domains such as criminal justice and healthcare, full automation is often not desirable due to…

Artificial Intelligence · Computer Science 2021-12-23 Vivian Lai , Chacha Chen , Q. Vera Liao , Alison Smith-Renner , Chenhao Tan

This paper studies the impact of artificial intelligence on innovation, exploiting the randomized introduction of a new materials discovery technology to 1,018 scientists in the R&D lab of a large U.S. firm. AI-assisted researchers discover…

General Economics · Economics 2025-05-21 Aidan Toner-Rodgers

One of the most critical tasks for startups is to validate their business model. Therefore, entrepreneurs try to collect information such as feedback from other actors to assess the validity of their assumptions and make decisions. However,…

Artificial Intelligence · Computer Science 2021-05-10 Dominik Dellermann , Nikolaus Lipusch , Philipp Ebel , Jan Marco Leimeister

Explainable Artificial Intelligence (XAI) has re-emerged in response to the development of modern AI and ML systems. These systems are complex and sometimes biased, but they nevertheless make decisions that impact our lives. XAI systems are…

Artificial Intelligence · Computer Science 2021-02-10 Shane T. Mueller , Elizabeth S. Veinott , Robert R. Hoffman , Gary Klein , Lamia Alam , Tauseef Mamun , William J. Clancey

Large language models are moving scientific research from text assistance toward agentic workflows, yet biological research requires strong object validation, methodological suitability, reproducibility, and auditability. Prompt…

Quantitative Methods · Quantitative Biology 2026-05-25 Zhenyu Ma , Yuyang Song , Chunyi Yang , Jingyi Zhu , Limei Xu , Min Xiao , Xukai Jiang

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 convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

Protein Structure Prediction (PSP) is an unsolved problem in the field of computational biology. The problem of protein structure prediction is about predicting the native conformation of a protein, while its sequence of amino acids is…

Biomolecules · Quantitative Biology 2022-06-06 Hossein Parineh , Nasser Mozayani

Design patterns have been used in various fields of inquiry and endeavour to externalize procedural knowledge in a form that supports human reasoning and coordination. In this paper, we show that contemporary Large Language Model…

Human-Computer Interaction · Computer Science 2026-02-05 Joseph Corneli , Charles J. Danoff , Raymond S. Puzio , Sridevi Ayloo , Sergio Belich , Andre Wilkinson , Mary Tedeschi , Pauline Mosley

This paper argues that Active Inference (AIF) provides a crucial foundation for developing autonomous AI agents capable of learning from experience without continuous human reward engineering. As AI systems begin to exhaust high-quality…

Artificial Intelligence · Computer Science 2025-08-08 Bo Wen

The advent of large language models (LLMs) has catalyzed a transformative shift in artificial intelligence, paving the way for advanced intelligent agents capable of sophisticated reasoning, robust perception, and versatile action across…

One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aides to human scientists, e.g. for…

Artificial Intelligence · Computer Science 2024-09-04 Chris Lu , Cong Lu , Robert Tjarko Lange , Jakob Foerster , Jeff Clune , David Ha

Complex chemical space and limited knowledge scope with biases holds immense challenge for human scientists, yet in automated materials discovery. Existing intelligent methods relies more on numerical computation, leading to inefficient…

Machine Learning · Computer Science 2025-04-15 Zheyuan Lai , Yingming Pu

Life finds a way. For sessile organisms like plants, the need to adapt to changes in the environment is even more poignant. For humanity, the need to develop crops that can grow in diverse environments and feed our growing population is an…

Quantitative Methods · Quantitative Biology 2024-08-15 Eugene Koh , Rohan Shawn Sunil , Hilbert Yuen In Lam , Marek Mutwil

As AI agents surpass human capabilities, scalable oversight -- the problem of effectively supplying human feedback to potentially superhuman AI models -- becomes increasingly critical to ensure alignment. While numerous scalable oversight…

Artificial Intelligence · Computer Science 2025-04-08 Abhimanyu Pallavi Sudhir , Jackson Kaunismaa , Arjun Panickssery
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