MechReasoner: A Simulator and Benchmark for Mechanistic Reasoning in Qualitative Physics

Scientific simulators are increasingly being integrated into LLM-driven systems for high-stakes simulation-driven decision-making. However, existing frameworks primarily use LLMs to generate, calibrate, or execute simulators, treating them as black-box interfaces rather than as structured mechanistic systems that can be reasoned about. As a result, current approaches lack the ability to identify, represent, and reason about the assumptions and mechanisms underlying simulator behavior, limiting transparency, auditability, and decision justification. We introduce MechSim, a mechanism-grounded neuro-symbolic reasoning framework for executable scientific simulators. Unlike prior neuro-symbolic approaches that primarily reason over static symbolic structures, MechSim enables LLM agents to reason about the mechanisms, assumptions, and execution behavior of scientific simulators. Our framework represents simulators through a shared structured schema capturing assumptions, variables, mechanism dependencies, and execution traces. On top of this representation, LLM agents operate as constrained reasoning engines that generate structured, evidence-grounded explanations linking simulator outcomes to their underlying mechanisms. We evaluate our approach across multiple high-stakes domains and show that it improves mechanism-level explanation quality, simulator analysis, and downstream decision-making reliability.

Scientific discovery requires not only recovering mathematical laws that describe observable behavior, but also identifying the mechanisms that generate them. Existing benchmarks for symbolic regression and scientific agents primarily evaluate phenomenal-law recovery, leaving mechanism discovery largely untested. We introduce MechBench, a benchmark that explicitly separates these two capabilities. Each task is defined by a mechanistic model, a structured set of scientifically meaningful relations whose joint consequences entail an observable phenomenal law, while agents receive only observational data and scientific context. We evaluate mechanism recovery through mechanism probes, which query internal scientific consequences that cannot be inferred from the phenomenal law alone. To reduce reliance on memorized textbook mechanisms, we construct unfamiliar variants through controlled, scientifically interpretable mutations of canonical mechanisms, and screen for mechanistic indistinguishability to exclude ambiguous instances admitting comparable competing mechanisms. Experiments across representative scientific agents reveal a substantial phenomenal--mechanism recovery gap: for Codex with GPT-5.6-sol, phenomenal-law accuracy reaches 35.00% on the Core-set while mechanism accuracy is only 13.75%, with mechanism recovery failing in 64.29% of cases where the phenomenal law is correctly recovered. The gap widens as mechanisms become increasingly mutated, and even providing the correct phenomenal law leaves mechanism recovery below 50%. These results reveal a substantial generalization gap in mechanistic reasoning and establish mechanism discovery as a distinct challenge beyond recovering observable scientific laws.

Frontier LLMs now perform strongly across a wide range of physics evaluations, but it is hard to disentangle genuine reasoning from recall of established science. We introduce DiscoverPhysics, an interactive benchmark that asks a LLM agent to discover the laws of motion of a simulated world whose physics deliberately deviates from our own. We construct 22 worlds governed by, among others, screened and fractional-power gravity, multi-species couplings, hidden dark-matter-like particles, non-coordinate-free physics, and time-varying interactions. Each world is generated on demand by an N-body simulator, for which the agent proposes several rounds of experiments, observes raw trajectory data, and ultimately submits both a natural-language explanation of the world's physics and a Python implementation of the inferred law. Because solving a world requires the agent to design informative experiments and revise its hypotheses, the benchmark probes long-horizon reasoning over an experimental history. We evaluate submissions along two complementary axes: trajectory MSE on held-out particles and an LLM-judged explanation score following an expert-written rubric assessing conceptual understanding of each world. Across eleven frontier models, we find that the strongest agents pass only half of the worlds and consistently fail on those where latent structure must be uncovered. Open-source models lag substantially behind commercial models, both in their ability to design informative experiments and in extracting conclusions from the data. We further find that good predictive accuracy does not guarantee high explanation quality and that conceptual understanding depends on hypothesis refinement through well-chosen experiments.