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Attention-based models trained on protein sequences have demonstrated incredible success at classification and generation tasks relevant for artificial intelligence-driven protein design. However, we lack a sufficient understanding of how…

Machine Learning · Computer Science 2022-06-29 Erik Nijkamp , Jeffrey Ruffolo , Eli N. Weinstein , Nikhil Naik , Ali Madani

Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift…

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

Modern science is reaching a critical inflection point. Instruments across disciplines, from particle physics and astronomy to genomics and climate modeling, now produce data of such scale, diversity, and interdependence that traditional…

High Energy Physics - Experiment · Physics 2026-03-10 Ke Li , Beijiang Liu , Bruce Mellado , Changzheng Yuan , Zhengde Zhang

AI scientist systems, capable of autonomously executing the full research workflow from hypothesis generation and experimentation to paper writing, hold significant potential for accelerating scientific discovery. However, the internal…

Artificial Intelligence · Computer Science 2025-12-23 Ziming Luo , Atoosa Kasirzadeh , Nihar B. Shah

Agentic discovery has shown that LLM-driven search can find novel algorithms, designs, and code under benchmark conditions. Translating the paradigm to multi-system data backends surfaces a harder problem: the search space is heterogeneous,…

Artificial Intelligence · Computer Science 2026-05-27 Shanshan Ye , Duo Lu

Rapid development of artificial intelligence has drastically accelerated the development of scientific discovery. Trained with large-scale observation data, deep neural networks extract the underlying patterns in an end-to-end manner and…

Machine Learning · Computer Science 2024-11-26 Zijun Liu , Kaiming Liu , Yiqi Zhu , Xuanyu Lei , Zonghan Yang , Zhenhe Zhang , Peng Li , Yang Liu

Generating novel and creative scientific hypotheses is a cornerstone in achieving Artificial General Intelligence. Large language and reasoning models have the potential to aid in the systematic creation, selection, and validation of…

Computation and Language · Computer Science 2025-04-18 Charles O'Neill , Tirthankar Ghosal , Roberta Răileanu , Mike Walmsley , Thang Bui , Kevin Schawinski , Ioana Ciucă

Antimicrobial peptides (AMPs) emerge as promising agents against antimicrobial resistance, providing an alternative to conventional antibiotics. Artificial intelligence (AI) revolutionized AMP discovery through both discrimination and…

Biomolecules · Quantitative Biology 2023-08-23 Paulina Szymczak , Ewa Szczurek

Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after…

Artificial Intelligence · Computer Science 2025-09-03 Jinyuan Fang , Yanwen Peng , Xi Zhang , Yingxu Wang , Xinhao Yi , Guibin Zhang , Yi Xu , Bin Wu , Siwei Liu , Zihao Li , Zhaochun Ren , Nikos Aletras , Xi Wang , Han Zhou , Zaiqiao Meng

With the explosive increase of big data in industry and academic fields, it is necessary to apply large-scale data processing systems to analysis Big Data. Arguably, Spark is state of the art in large-scale data computing systems nowadays,…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-12-17 Shanjiang Tang , Bingsheng He , Ce Yu , Yusen Li , Kun Li

The Apache Spark stack has enabled fast large-scale data processing. Despite a rich library of statistical models and inference algorithms, it does not give domain users the ability to develop their own models. The emergence of…

Databases · Computer Science 2017-10-10 Zhuoyue Zhao , Jialing Pei , Eric Lo , Kenny Q. Zhu , Chris Liu

The generation of truly novel and diverse ideas is important for contemporary engineering design, yet it remains a significant cognitive challenge for novice designers. Current 'single-spurt' AI systems exacerbate this challenge by…

Artificial Intelligence · Computer Science 2026-01-05 Sankar B , Srinidhi Ranjini Girish , Aadya Bharti , Dibakar Sen

The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical barrier: the synthesizability gap. We argue that closing this…

Materials Science · Physics 2026-05-04 Guillaume Lambard

In recent decades the set of knowledge, tools and practices, collectively referred to as "artificial intelligence" (AI), have become a mainstay of scientific research. Artificial intelligence techniques have not only developed enormously…

Physics and Society · Physics 2022-12-26 Floriana Gargiulo , Sylvain Fontaine , Michel Dubois , Paola Tubaro

What values, evidence preferences, and source trust hierarchies do AI systems actually exhibit when facing structured dilemmas? We present the first large-scale empirical mapping of AI decision-making across all three layers of the…

Artificial Intelligence · Computer Science 2026-04-14 Seulki Lee

Contemporary machine learning paradigm excels in statistical data analysis, solving problems that classical AI couldn't. However, it faces key limitations, such as a lack of integration with planning, incomprehensible internal structure,…

Artificial Intelligence · Computer Science 2025-01-29 Zeki Doruk Erden , Boi Faltings

Artificial intelligence (AI) is transforming cancer diagnosis and treatment. The intricate nature of this disease necessitates the collaboration of diverse stakeholders with varied expertise to ensure the effectiveness of cancer research.…

Digital Libraries · Computer Science 2025-12-30 Shahab Mosallaie , Andrea Schiffauerova , Ashkan Ebadi

The rapid proliferation of artificial intelligence (AI) models and methods presents growing challenges for research software engineers and researchers who must select, integrate, and maintain appropriate models within complex research…

An essential primitive for an efficient research ecosystem is \emph{partial-progress sharing} (PPS) -- whereby a researcher shares information immediately upon making a breakthrough. This helps prevent duplication of work; however there is…

Computer Science and Game Theory · Computer Science 2016-12-15 Anilesh Kollagunta Krishnaswamy , Ashish Goel , Siddhartha Banerjee
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