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Generative AI is reshaping how computing systems are designed, optimized, and built, yet research remains fragmented across software, architecture, and chip design communities. This paper takes a cross-stack perspective, examining how…

Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are…

Machine Learning · Computer Science 2025-06-27 Minh-Hao Van , Prateek Verma , Chen Zhao , Xintao Wu

Artificial intelligence (AI) research today is largely driven by ever-larger neural network models trained on graphics processing units (GPUs). This paradigm has yielded remarkable progress, but it also risks entrenching a hardware lottery…

Artificial Intelligence · Computer Science 2025-11-17 Bipin Rajendran , Osvaldo Simeone , Bashir M. Al-Hashimi

Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules…

Biomolecules · Quantitative Biology 2022-12-29 Rıza Özçelik , Derek van Tilborg , José Jiménez-Luna , Francesca Grisoni

Artificial intelligence (AI) is intrinsically data-driven. It calls for the application of statistical concepts through human-machine collaboration during generation of data, development of algorithms, and evaluation of results. This paper…

Machine Learning · Statistics 2017-12-12 Bin Yu , Karl Kumbier

The rapid expansion of scientific data has widened the gap between analytical capability and research intent. Existing AI-based analysis tools, ranging from AutoML frameworks to agentic research assistants, either favor automation over…

Artificial Intelligence · Computer Science 2025-10-14 Chuke Chen , Biao Luo , Nan Li , Boxiang Wang , Hang Yang , Jing Guo , Ming Xu

Designing plausible network models typically requires scholars to form a priori intuitions on the key drivers of network formation. Oftentimes, these intuitions are supported by the statistical estimation of a selection of network evolution…

Social and Information Networks · Computer Science 2019-07-01 Telmo Menezes , Camille Roth

This study presents, for the first time, a conceptual and formal model of postsingular science (PSS), which analyses and interprets changes in scientific knowledge driven by accelerating technological progress, singularity, and the…

Physics and Society · Physics 2025-01-10 Eldar Knar

Artificial Intelligence (AI) is beginning to transform the research process by automating the discovery of new solutions. This shift depends on the availability of reliable verifiers, which AI-driven approaches require to validate candidate…

A recurring pattern in "reasoning without training" is that base LLMs already assign non-trivial probability mass to correct multi-step solutions; the bottleneck is locating these modes efficiently at inference time. Power sampling provides…

Artificial Intelligence · Computer Science 2026-05-13 Tu Nguyen , Matthieu Zimmer , Rasul Tutunov , Xiaotong Ji , Haitham Bou Ammar

Advances in AI agent capabilities have outpaced users' ability to meaningfully oversee their execution. AI agents can perform sophisticated, multi-step knowledge work autonomously from start to finish, yet this process remains effectively…

Human-Computer Interaction · Computer Science 2026-04-23 Sadra Sabouri , Zeinabsadat Saghi , Run Huang , Sujay Maladi , Esmeralda Eufracio , Sumit Gulwani , Souti Chattopadhyay

Agentic AI represents a transformative shift in artificial intelligence, but its rapid advancement has led to a fragmented understanding, often conflating modern neural systems with outdated symbolic models -- a practice known as conceptual…

Artificial Intelligence · Computer Science 2025-10-30 Mohamad Abou Ali , Fadi Dornaika

The role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction (DTI) datasets collected in…

Quantitative Methods · Quantitative Biology 2025-10-27 Bing Hu , Jong-Hoon Park , Helen Chen , Young-Rae Cho , Anita Layton

Current AI agent frameworks commit early to a single interaction protocol, a fixed tool integration strategy, and static user models, limiting their deployment across diverse interaction paradigms. To address these constraints, we introduce…

Artificial Intelligence · Computer Science 2026-03-25 Alfred Shen , Aaron Shen

Autonomous multi-agent AI systems are poised to transform various industries, particularly software development and knowledge work. Understanding current perceptions among professionals is crucial for anticipating adoption challenges,…

Computers and Society · Computer Science 2025-06-04 Nikola Balic

Discovering scaling laws for predicting model performance at scale is a fundamental and open-ended challenge, mostly reliant on slow, case specific human experimentation. To investigate the potential for LLMs to automate this process, we…

Machine Learning · Computer Science 2026-01-23 Haowei Lin , Haotian Ye , Wenzheng Feng , Quzhe Huang , Yujun Li , Hubert Lim , Zhengrui Li , Xiangyu Wang , Jianzhu Ma , Yitao Liang , James Zou

The design of novel protein sequences with targeted functionalities underpins a central theme in protein engineering, impacting diverse fields such as drug discovery and enzymatic engineering. However, navigating this vast combinatorial…

Biomolecules · Quantitative Biology 2024-02-19 Yiheng Zhu , Zitai Kong , Jialu Wu , Weize Liu , Yuqiang Han , Mingze Yin , Hongxia Xu , Chang-Yu Hsieh , Tingjun Hou

Traditionally, cognitive and computer scientists have viewed intelligence solipsistically, as a property of unitary agents devoid of social context. Given the success of contemporary learning algorithms, we argue that the bottleneck in…

Artificial Intelligence · Computer Science 2024-05-28 Edgar A. Duéñez-Guzmán , Suzanne Sadedin , Jane X. Wang , Kevin R. McKee , Joel Z. Leibo

Society's capacity for algorithmic problem-solving has never been greater. Artificial Intelligence is now applied across more domains than ever, a consequence of powerful abstractions, abundant data, and accessible software. As capabilities…

Machine Learning · Statistics 2024-08-20 Kris Sankaran