Agents for Experiments, Experiments for Agents: A Design Grammar for AI-Enabled Experimental Science

The dominant paradigm for AI agents is an "on-the-fly" loop in which agents synthesize plans and execute actions within seconds or minutes in response to user prompts. We argue that this paradigm short-circuits disciplined software engineering (SE) processes -- iterative design, rigorous testing, adversarial evaluation, staged deployment, and more -- that have delivered the (relatively) reliable and secure systems we use today. By focusing on rapid, real-time synthesis, are AI agents effectively delivering users improvised prototypes rather than systems fit for high-stakes scenarios in which users may unwittingly apply them? This paper argues for the need to integrate rigorous SE processes into the agentic loop to produce production-grade, hardened, and deterministically-constrained agent workflows that substantially outperform the potentially brittle and vulnerable results of on-the-fly synthesis. Doing so may require extra compute and time, and if so, we must amortize the cost of rigor through reuse across a broad user community. We envision an AI Workflow Store that consists of hardened and reusable workflows that agents can invoke with far greater reliability and security than improvised tool chains. We outline the research challenges of this vision, which stem from a broader flexibility-robustness tension that we argue requires moving beyond the ``on-the-fly'' paradigm to navigate effectively.

AI scientist systems are beginning to automate parts of scientific research, but social science poses a distinct challenge: its objects of inquiry are not merely datasets or laboratory protocols, but integrated social processes involving situated participants, interaction contexts, interventions, and outcomes. Yet a critical link is missing: existing systems either assist isolated research tasks or simulate agents as experimental subjects, leaving the research workflow and simulated society decoupled. Here we introduce AgentSociety 2, an Integrated Research Environment for executable social science. It couples two roles of LLM agents in the same runtime: AI social scientists that coordinate literature grounding, hypothesis generation, experiment design, simulation execution, result interpretation, and manuscript drafting; and silicon participants that generate behavioral responses within configurable social environments. This dual-role design turns hypotheses into auditable agent behaviors, environment rules, interventions, and measurements, thereby supporting an end-to-end workflow. Across seven illustrative studies spanning micro-level social-science laboratory experiments, meso-level dynamics in social media, and macro-level urban scenarios, we demonstrate its capacity to support diverse disciplinary questions, reproduce major qualitative patterns from prior studies, identify informative deviations, and enable large-scale simulations through optimized agent-environment interactions. By preserving human researchers' high-level agency while delegating procedural orchestration to agentic systems, it provides a human-in-the-loop and controllable infrastructure for next-generation computational social science, with broader applications in scalable computational social experimentation and AI-enabled social governance platforms.

AI for Research (AI4Research) leverages AI to automate and improve scientific workflows. While experimental design is a critical stage of the research process, prior work has focused primarily on code implementation and execution, overlooking the importance of this stage, and no benchmark exists to evaluate AI's ability to conduct systematic experiment design. To bridge this gap, we propose SCOPE, a Scientific COmprehensive Planning Evaluation Benchmark constructed from 300 high-quality latest papers across 19 research domains from top-tier venues (e.g., ICML, NeurIPS, and ICLR),evaluating LLMs on two dimensions: High-Level planning completeness (main, ablation, and analysis experiments) and Low-Level configuration accuracy and rationality (datasets, baselines, and metrics). Benchmarking reveals three findings: (1) most LLMs cannot directly design high-quality experiments; (2) all LLMs exhibit a performance bottleneck in low-level configuration; and (3) search mode does not improve design quality. Furthermore, to address these challenges, we propose OptED, a novel agentic workflow to optimize LLM-based experimental design, that enhances LLM-based experimental planning through stage isolation, tool augmentation, and rule-based constraints, effectively alleviating the configuration bottleneck.