Related papers: Bohrium + SciMaster: Building the Infrastructure a…

AI agents -- systems that combine foundation models with reasoning, planning, memory, and tool use -- are rapidly becoming a practical interface between natural-language intent and real-world computation. This survey synthesizes the…

Agentic AI represents a significant shift in how intelligence is applied within organizations, moving beyond AI-assisted tools toward autonomous systems capable of reasoning, decision-making, and coordinated action across workflows. As…

Adapting production-level computer vision tools to bespoke scientific datasets is a critical "last mile" bottleneck. Current solutions are impractical: fine-tuning requires large annotated datasets scientists often lack, while manual code…

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…

The rise of agentic AI systems, where agents collaborate to perform diverse tasks, poses new challenges with observing, analyzing and optimizing their behavior. Traditional evaluation and benchmarking approaches struggle to handle the…

The rapid advancement of Generative AI has catalyzed the emergence of autonomous AI agents, presenting unprecedented challenges for enterprise computing infrastructures. Current enterprise API architectures are predominantly designed for…

AI agents have been developed for complex real-world tasks from coding to customer service. But AI agent evaluations suffer from many challenges that undermine our understanding of how well agents really work. We introduce the Holistic…

Agentic AI systems integrating large language models (LLMs) with reasoning and tooluse capabilities are transforming various domains - in particular, software development. In contrast, their application in chemical process flowsheet…

Large Language Models (LLMs) have revolutionized various aspects of engineering and science. Their utility is often bottlenecked by the lack of interaction with the external digital environment. To overcome this limitation and achieve…

Scientific workflows in computational chemistry and materials science typically involve multiple interdependent steps, such as model preparation, system construction, simulation execution, and data analysis, that researchers have refined…

With the advent of AI agents, automatic scientific discovery has become a tenable goal. Many recent works scaffold agentic systems that can perform machine learning research, but don't offer a principled way to train such agents -- and…

With the emergence of large language models (LLMs) and AI agent frameworks, the human-AI co-work paradigm known as Vibe Coding is changing how people code, making it more accessible and productive. In scientific research, where workflows…

Artificial intelligence is reshaping scientific discovery, yet its use in materials research remains limited by fragmented computational ecosystems, reproducibility challenges, and dependence on commercial large language models (LLMs). Here…

The advancement of artificial intelligence toward agentic science is currently bottlenecked by the challenge of ultra-long-horizon autonomy, the ability to sustain strategic coherence and iterative correction over experimental cycles…

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models…

We introduce ResearchGym, a benchmark and execution environment for evaluating AI agents on end-to-end research. To instantiate this, we repurpose five oral and spotlight papers from ICML, ICLR, and ACL. From each paper's repository, we…

Artificial Intelligence is moving from models that only generate text to Agentic AI, where systems behave as autonomous entities that can perceive, reason, plan, and act. Large Language Models (LLMs) are no longer used only as passive…

Computational workflows are a common class of application on supercomputers, yet the loosely coupled and heterogeneous nature of workflows often fails to take full advantage of their capabilities. We created Colmena to leverage the massive…

The urgent need for building decarbonization calls for a paradigm shift in future autonomous building energy operation, from human-intensive engineering workflows toward intelligent agents that interact with physics-grounded digital…

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…