Developing AI Agents with Simulated Data: Why, what, and how?

Although many AI applications of interest require specialized multi-modal models, relevant data to train such models is inherently scarce or inaccessible. Filling these gaps with human annotators is prohibitively expensive, error-prone, and time-consuming, leading model builders to increasingly consider synthetic data as a scalable alternative. However, existing synthetic data generation methods often rely on manual prompts, evolutionary algorithms, or extensive seed data from the target distribution - limiting their scalability, explainability, and control. In this paper, we introduce Simula: a novel reasoning-driven framework for data generation and evaluation. It employs a seedless, agentic approach to generate synthetic datasets at scale, allowing users to define desired dataset characteristics through an explainable and controllable process that enables fine-grained resource allocation. We show the efficacy of our approach on a variety of datasets, rigorously testing both intrinsic and downstream properties. Our work (1) offers guidelines for synthetic data mechanism design, (2) provides insights into generating and evaluating synthetic data at scale, and (3) unlocks new opportunities for developing and deploying AI in domains where data scarcity or privacy concerns are paramount.

Digital twins (DTs) and learned world models are increasingly used to generate synthetic data that augment the scarce real datasets available for training artificial intelligence (AI) models in engineering systems. Owing to the inevitable simulation-to-reality (sim-to-real) gap, however, augmentation may fail to improve the performance of the trained model on the real data distribution. This paper addresses the resulting decision problem: Given a real dataset, a candidate synthetic dataset, and a fixed learning algorithm, decide whether training on the augmented dataset improves the true, population-level performance, while consuming as few real test data points as possible. Two formulations are considered: a direct test on the mean loss difference between the two trained models, and a symmetry-based test on the paired loss difference, which trades a stronger null assumption for faster evidence accumulation. For the latter, we introduce the {adaptive e-process sign-flip test} (aeSFT), a doubly adaptive procedure that adapts both the number of Monte Carlo sign-flip rounds, and hence the computational cost, and the amount of real test data consumed. aeSFT yields anytime-valid Type-I error control, with no need to pre-specify the test-set size. Experiments on a synthetic-data classification task, a DT-aided wireless packet-scheduling task, and a radio-map prediction task show that aeSFT identifies useful synthetic data using substantially fewer real test samples than mean-based sequential testing, matches the power of fixed-sample sign-flip testing and the paired $t$-test, while keeping the false-positive rate below the target level.

Tool-calling agents have become central to enterprise AI, yet training and evaluating them at scale remains severely constrained due to business and legal restrictions on enterprise systems, data, and database schemas. Tabular data synthesis offers a natural alternative, but its effectiveness is fundamentally limited by structural validity and schema availability, while procedure-based approaches yield the opposite weakness, typically lacking distributional fidelity without per-domain authoring. We introduce Synthesis Through Simulation (STS), a schema--free data synthesis paradigm in which an LLM agent generates data by executing operations against policy-enforcing APIs within simulated enterprise environments. Because data is generated through the same environment that defines what is valid, STS guarantees structural validity by construction while decoupling validity enforcement from distribution modeling, allowing each to be addressed independently. The Generalist Populator (GP), STS's domain-agnostic agent, addresses the remaining challenges of distributional fidelity and synthesis scalability: GP achieves 0.88 average marginal fidelity and 100% constraint satisfaction across all ten environments without access to DB schemas, while statistical synthesizers are inapplicable to seven due to necessary seed data requirements, and schema-privileged agents fail 82% of trajectories on airline environment's tightly coupled workflows due to brittle task composition. We open-source the full framework, all ten environments, and generated datasets at https://github.com/SAP/synthesis-through-simulation.