Interpretability research often predicts model responses to targeted mechanistic interventions. But can we predict responses to unseen input data? We propose and demonstrate this alternate objective by using model internals to predict their out-of-distribution (OOD) behavior. We train hundreds of Transformers on simple synthetic tasks, where perfect in-distribution accuracy is compatible with multiple OOD generalization rules. We successfully use attention patterns—observed only on in-distribution data—to predict which rule each model follows on OOD data. Our experiments decouple the mechanistic faithfulness of our interpretation from its predictive value; ablations reveal such internal patterns can suppress rather than support the rule they predict, showing observational analysis can forecast behavior even when causal analysis fails to support a simple cause-effect link. Our findings are a proof-of-concept for a new interpretability objective: understanding model internals to predict behavior and assess reliability under distribution shift.

Early in training, LMs can behave like n-gram models, but eventually, they often learn tree-based syntactic rules and generalize hierarchically out of distribution (OOD). We study this shift using controlled grammar-learning tasks: question formation and tense inflection. We find a model learns to generalize hierarchically if its training data is complex–in particular, if it includes center-embedded clauses, a special syntactic structure. Under this definition, complex data drives hierarchical rules, while less complex data encourages shortcut learning in the form of n-gram-like linear rules. Furthermore, we find that a model uses rules to generalize, whether hierarchical or linear, if its training data is diverse–in particular, if it includes many distinct syntax trees in the training set. Under this definition, diverse data promotes stable rule learning, whereas less diverse data promotes memorization of individual syntactic sequences. Finally, intermediate diversity and intermediate complexity form an unstable regime, which is characterized by oscillatory learning dynamics and inconsistent behaviors across random seeds. These results highlight the central role of training data in shaping generalization and explain why competing strategies can lead to unstable outcomes.