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

AI research agents need reliable knowledge of how their experiments change outcomes. We introduce WhatWorkedBench to measure experimental understanding, the accuracy of predictions about component changes after budgeted experimentation. Agents inspect code, select measurements, and submit a response surface, a table predicting scores for every configuration of component settings. Exhaustive CPU execution supplies reference effects for changing each component while holding the others fixed. These effects capture combinations of changes across 36 tasks from 30 data sources and 8 workflow types, with 1248 configuration records. Core evaluation combines 4,206 numerical-control records across all eight families and 108 agent episodes across the original six. At eight new measurements, pair-effect ridge selects an optimum on 15 of 22 sources and limits every effect error to 10% of score range on three. Fitting a Gaussian process (GP) to the same agent observations raises effect recovery, accuracy relative to true effect magnitude, from 0.632 to 0.698 in the original Flash cohort and from 0.621 to 0.720 in an additional cohort. On six completed beat-detection and graph submissions, the same-observation GP raises family-macro recovery from 0.303 to 0.455. On six workflows with six binary options at 20 new measurements, encoding code equivalences, configurations with identical behavior, raises GP recovery from 0.248 to 0.462. WhatWorkedBench supports research on experimental agents, adaptive experimental design, numerical inference, and use of program structure.

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.