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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

Despite the widespread adoption of agile methods, achieving true agility at scale remains elusive. Large-scale agile frameworks remain largely human-centric and manual, relying on coordination meetings, artifact synchronization, and…

Software Engineering · Computer Science 2026-05-25 Ricardo Britto , Fredrik Palmgren , Nishrith Saini , Marcus Ohlin

Generative AI, specifically text-to-image models, have revolutionized interior architectural design by enabling the rapid translation of conceptual ideas into visual representations from simple text prompts. While generative AI can produce…

Human-Computer Interaction · Computer Science 2025-06-19 Richa Gupta , Alexander Htet Kyaw

We study two-level autoresearch for cooperation: an outer-loop AI agent autonomously redesigns the inner-loop pipeline of an LLM policy-synthesis system for multi-agent Sequential Social Dilemmas (SSDs). A researcher agent $\mathcal{R}$…

Multiagent Systems · Computer Science 2026-05-29 Víctor Gallego

Artificial intelligence in construction increasingly depends on structured representations such as Building Information Models and knowledge graphs, yet early-stage building designs are predominantly created as flexible…

Computation · Statistics 2026-01-26 Jun Xiao , Qiong Wang , Yihui Li , Zhexuan Yu , Hao Zhou , Borong Lin

Drug addiction is a complex and pervasive global challenge that continues to pose significant public health concerns. Traditional approaches to anti-addiction drug discovery have struggled to deliver effective therapeutics, facing high…

Biomolecules · Quantitative Biology 2025-02-11 Dong Chen , Jian Jiang , Zhe Su , Guo-Wei Wei

Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of…

Materials Science · Physics 2025-07-02 Nathan J. Szymanski , Christopher J. Bartel

Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality…

Machine Learning · Computer Science 2025-10-01 Marcus Schwarting , Logan Ward , Nathaniel Hudson , Xiaoli Yan , Ben Blaiszik , Santanu Chaudhuri , Eliu Huerta , Ian Foster

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

This paper proposes a research direction to advance AI which draws inspiration from cognitive theories of human decision making. The premise is that if we gain insights about the causes of some human capabilities that are still lacking in…

Drug development and pharmacovigilance are frequently bottlenecked by legacy clinical reporting pipelines. These monolithic systems encode regulatory-grade logic but resist AI integration by producing opaque output with no machine-readable…

Software Engineering · Computer Science 2026-05-15 Jaime Yan

The dynamics of learning in modern large AI systems is hierarchical, often characterized by abrupt, qualitative shifts akin to phase transitions observed in physical systems. While these phenomena hold promise for uncovering the mechanisms…

Machine Learning · Computer Science 2025-05-26 Liu Ziyin , Yizhou Xu , Tomaso Poggio , Isaac Chuang

Recent advancements in AI foundation models have made it possible for them to be utilized off-the-shelf for creative tasks, including ideating design concepts or generating visual prototypes. However, integrating these models into the…

Human-Computer Interaction · Computer Science 2024-06-26 David Chuan-En Lin , Nikolas Martelaro

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…

Quantitative Methods · Quantitative Biology 2023-01-03 Yibo Li , Jianfeng Pei , Luhua Lai

Despite its utopian promises as a disruptive equalizer, AI - like most tools deployed under the guise of neutrality - has tended to simply reinforce existing social structures. To counter this trend, radical AI calls for centering on the…

Computers and Society · Computer Science 2020-12-04 Francois Roewer-Despres , Janelle Berscheid

Frontier AI Safety Policies concentrate on prevention: capability evaluations, deployment gates, and usage constraints, while neglecting the capacity to coordinate responses when prevention fails. We argue this coordination gap is…

Computers and Society · Computer Science 2026-05-21 Isaak Mengesha

The discovery of novel carbon allotropes with tailored thermal and mechanical properties is critical for advanced thermal management. However, exploring the vast configurational space of carbon using \textit{ab initio} calculations remains…

Materials Science · Physics 2026-03-11 Yuzhou Hao , Yujie Liu , Xuejie Li , Turab Lookman , Xiangdong Ding , Jun Sun , Zhibin Gao

Conventional automated decision-support systems often prioritize predictive accuracy, overlooking the complexities of real-world settings where stakeholders' preferences may diverge or conflict. This can lead to outcomes that disadvantage…

Machine Learning · Computer Science 2025-11-25 Vittoria Vineis , Giuseppe Perelli , Gabriele Tolomei

Artificial Intelligence frameworks should allow for ever more autonomous and general systems in contrast to very narrow and restricted (human pre-defined) domain systems, in analogy to how the brain works. Self-constructive Artificial…

Neural and Evolutionary Computing · Computer Science 2025-03-24 Fernando J. Corbacho