ChemWorld: Programmable Chemical Worlds for Controlled and Replayable Agent Experimentation

Autonomous chemistry agents are increasingly tasked with planning and executing complex experimental workflows. While physical laboratories provide the most accurate data, they are costly, difficult to reset to exact initial states, and challenging to use for strictly controlled comparative studies. Existing digital environments often fix the underlying chemical laws, making it difficult for researchers to isolate the effects of specific variables while keeping the agent's task and interface constant.

ChemWorld addresses these limitations by treating the chemical world itself as a programmable entity. It uses a modular architecture where chemical processes—such as reaction, thermal dynamics, separation, and crystallization—are defined as reusable components. These components are compiled into executable worlds through a compatibility compiler that ensures the resulting environment is stable and valid.

Crucially, ChemWorld separates the public experimental contract (the interface available to the agent) from the evaluator-owned private mechanisms (the underlying chemical and material laws). This separation allows researchers to systematically vary hidden laws or operating conditions while holding the agent's task, action sequence, and interaction conditions fixed.

To ensure scientific rigor, every action in ChemWorld is executed through a transactional runtime. Each step undergoes preflight checks, runtime precondition evaluation, and post-execution validation. If an action fails or violates a constraint, the system performs a rollback, ensuring the environment state remains consistent. Because the system records every operation, failure, and resource change, researchers can perform exact, bit-level replays of experimental trajectories. This capability is essential for auditing agent behavior and conducting "world-fork" experiments, where a single private law is changed to isolate its specific impact on the experimental outcome.