Artificial intelligence (AI) has become part of scientific inquiry. Scientists use AI to observe and measure phenomena, to identify patterns in data, and to build models. As AI moves into scientific inquiry, it gains relevance for science education: students should learn how AI is changing scientific practices, ideally by engaging in AI-integrated scientific inquiry themselves. How to design such instruction, grounded in authentic scientific practice rather than taught as a standalone topic, remains an open question. In our vision, which we describe in this article, AI is treated as a set of scientific instruments that students use within the scientific practices described by the Next Generation Science Standards. Each instrument is a genuine scientific tool, pedagogically bounded: its controls are simplified while its core scientific function is preserved. The approach has two aims: engaging students in authentic scientific inquiry, and building an understanding of how AI is used in science and where it can mislead (discipline-based AI literacy, DAIL). In the article, we focus on the investigative core of inquiry, namely observing, analyzing, and modeling, and describe one exemplary AI instrument for each: computer vision for observing, clustering for analyzing, and generative modeling for modeling. We argue that every AI instrument in science education should carry a distinct reflection point that prompts critical evaluation of the AI instrument itself. Finally, we describe how agentic AI, operating across the whole inquiry rather than a single practice, could be represented, arguing that students should first build a foundational understanding of scientific inquiry and AI instruments before relying on agentic AI.
Agentic artificial intelligence (AI) systems are beginning to assist, accelerate, and partially automate scientific discovery, performing tasks that span literature synthesis, code generation, data analysis, hypothesis proposal, and model criticism. We argue that this transition is qualitative rather than incremental, and that suitably designed multi-agent systems may evolve from passive computational tools into ``AI scientists'' that can expand the hypothesis-generating and verification capacity of science. Such systems must be developed and deployed within a scientific ecosystem fit for purpose: institutions must be redesigned for verification, accountability, interpretability, and dual-use safety. We sketch how multi-agent architectures, illustrated by the prototype framework \textit{Denario}, accelerate the discovery cycle and traverse model spaces beyond human reach; examine what this implies for authorship, peer review, and the enduring role of human scientists; and close with recommendations for governing AI as an epistemic actor rather than a mere instrument.
Raul Jimenez, Boris Bolliet, Francisco Villaescusa-Navarro +7
To unleash the full potential of AI for Science, we must untether the agents from a purely digital environment. The agent's ability to control and explore in real-world labs is essential because the physical lab remains foundational to scientific discovery. While some tasks can be performed on a computer (e.g., data analysis, running simulated experiments), Eureka moments could occur at any time while operating lab instruments (e.g., when a scientist notices unexpected clues, intuition may prompt a real-time course change). Although autonomous labs are on the rise, which expose programmable APIs to control scientific instruments via software, bridging the gap between increasingly powerful AI agents and automated lab equipment requires innovation that draws insights from computer systems. We propose a new paradigm called ``Experiment-as-Code (EaC) Labs,'' where a core concept is to encode experiments as declarative configurations that can be compiled down to device-level APIs. AI agents come up with hypotheses and experiments, written as an ensemble of declarative configurations. The systems layer performs program analysis, safety checks, resource assignment, and job orchestration. Finally, programmatic experimentation occurs via actuating the device APIs. This is a general stack that is science-, lab-, and instrument-independent, representing a novel synthesis across the physical, systems, and intelligence layers to unleash the next breakthrough in AI for Science.
Zhenning Yang, Yuhan Chen, Patrick Tser Jern Kon +5
A growing body of work pursues AI scientists capable of end-to-end autonomous scientific discovery. This position paper argues that although they already function as co-scientists, agentic AI scientists are not built for autonomous scientific discovery. We identify the following challenges in building and deploying autonomous AI scientists: (1) Problem selection is influenced by the McNamara fallacy; (2) Agents are built on large language models (LLMs) whose training corpora omit tacit procedural and failure knowledge of laboratory practice; (3) Preference optimisation during post-training compresses output diversity toward consensus; and (4) Most scientific benchmarks measure single-turn prediction accuracy and lack feedback from physical experiments back to the computational model. These challenges are not just questions of scale and scaffolding; they require revisiting fundamental design choices. To build truly autonomous AI scientists, we recommend the use of scientific simulations as verifiers for training, the design of persistent world models that represent the shifting objectives governing real investigations, the establishment of a centralized preregistration repository for all AI-generated hypotheses, and application driven by scientific need rather than tool affordance.
Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka +2