Scientific machine learning is limited less by model size than by the data it is trained on. Observational data records what happened but not why; template synthetic data has a known generating process but only for the simulator's template, not the case a user faces. We argue a third option is now operationally feasible: instrumented data, in which every datum carries the mechanistic model that produced it, an explicit uncertainty over that model, and an executable family of counterfactuals. Verification-and-validation (V&V) instrumented image-to-simulation pipelines are one realisation: a sensor observation becomes a fully specified, solver-backed simulation with explicit, editable parameters and a propagated aleatoric/epistemic uncertainty. The substrate is case-specific, mechanistically supervised, and supports causal interventions through Pearl's do-operator. Near-term consequences for validation, auditing, and surrogate training span computational biology, climate, materials, fluid mechanics, and medical imaging; a longer-term, falsifiable implication concerns foundation models for scientific reasoning.
AI for Science (AI4Science) workflows often treat the released dataset as a fixed interface to the underlying system. However, in domains relying on \emph{indirect observation}, the learner observes a derivative representation produced by multi-stage measurement, reconstruction, and preprocessing pipelines. \textbf{We argue that these measurement-to-dataset pipelines are inference components: treating their outputs as given data'' freezes an observation model and obscures uncertainty over feasible pipeline choices.} We identify three failure modes arising from this frozen lens'': \textbf{(C1) hidden hypothesis space}, where the released dataset does not specify the pipeline configuration or its validity conditions; \textbf{(C2) uncertified transportability}, where a pipeline may be documented but its regime of validity is untested, so failures under distribution shift cannot be adjudicated; \textbf{(C3) ungoverned multiplicity}, where many defensible pipelines exist and dispersion is real but not propagated into uncertainty-aware evidence. We stress-test these claims with a large-scale neuroscience empirical audit, finding a survival rate of ≈0.0004% under a cross-dataset stability criterion. We call on the AI4Science community to make pipelines \emph{computable} inference objects via domain-specific Computable Observation Frameworks. This shift enables quantifying pipeline adequacy and stability, converting implicit implementation choices into auditable, reproducible, and cumulative scientific evidence.
Existing interventional causal discovery methods -- IGSP, DCDI, ENCO -- assume causal sufficiency (no latent confounders) and rely on virtual interventions in synthetic simulators. In AI-for-Science settings such as molecular design and materials science, latent confounders are ubiquitous and real interventions (e.g., physics-based simulations) require hours to days per data point. We propose CFM-SD (Causal Flow Matching with Simulation Data), which uses first-principles physical simulators as do-operators in Pearl's interventional calculus to simultaneously handle latent confounders and real interventional data. Theoretically, d-variable causal structure is identifiable with O(d) single-variable interventions -- the minimum under physical realizability constraints. In Intrinsic Evaluation on synthetic data (γ=0.2--0.8), CFM-SD achieves average F1=0.800 vs. F1=0.127--0.562 for all baselines. In Extrinsic Evaluation on real scientific data, CFM-SD achieves 57--58% bias reduction in molecular toxicity prediction and battery electrolyte optimization, demonstrating practical value beyond synthetic benchmarks.
Large language models (LLMs) increasingly act as integrated data-science agents, combining abstract reasoning with advanced tool use. Yet the relevant benchmark landscape largely divides into symbolic causal reasoning benchmarks without realistic data analysis or data analysis benchmarks without a principled causal data-generating structure. Furthermore, existing causal evaluation datasets are often restricted to curated examples from existing sources, with diversity coming from limited templatized variations rather than from systematic generation of novel synthetic causal structures. We introduce CausalDS, a benchmark for evaluating causal reasoning in agentic data-science workflows. Each benchmark instance is a scene consisting of a sampled structural causal model (SCM) with generated observational data and an accompanying synthetic natural-language story grounded in a realistic domain. We optionally ground the composition of the benchmark components in empirical distributions obtained from real-world datasets, thus retaining empirical structure while reducing the "causal parrot" risk through completely synthetic generation. From each scene, we then derive tasks spanning all three of Pearl's rungs, with typical data-science prediction tasks appearing as Rung 1. Most tasks include a data science coding component, where the model typically needs to use several tools to arrive at the final answer due to the frequent presence of imperfect observations, which are generated by an observation model. Additionally, recognizing when a question admits no warranted answer and abstaining is treated as a first-class scored outcome. The benchmark thus jointly evaluates symbolic causal reasoning, data science, uncertainty quantification, abstention, and tool use/coding.