LLMs show remarkable emergent abilities, such as inferring concepts from presumably out-of-distribution prompts, known as in-context learning. Though this success is often attributed to the Transformer architecture, our systematic understanding is limited. In complex real-world data sets, even defining what is out-of-distribution is not obvious. To better understand the OOD behaviour of autoregressive LLMs, we focus on formal languages, which are defined by the intersection of rules. We define a new scenario of OOD compositional generalization, termed rule extrapolation. Rule extrapolation describes OOD scenarios, where the prompt violates at least one rule. We evaluate rule extrapolation in formal languages with varying complexity in linear and recurrent architectures, the Transformer, and state space models to understand the architectures' influence on rule extrapolation. We also lay the first stones of a normative theory of rule extrapolation, inspired by the Solomonoff prior in algorithmic information theory.

The last decade has seen blossoming research in deep learning theory attempting to answer, "Why does deep learning generalize?" A powerful shift in perspective precipitated this progress: the study of overparametrized models in the interpolation regime. In this paper, we argue that another perspective shift is due, since some of the desirable qualities of LLMs are not a consequence of good statistical generalization and require a separate theoretical explanation. Our core argument relies on the observation that AR probabilistic models are inherently non-identifiable: models zero or near-zero KL divergence apart -- thus, equivalent test loss -- can exhibit markedly different behaviors. We support our position with mathematical examples and empirical observations, illustrating why non-identifiability has practical relevance through three case studies: (1) the non-identifiability of zero-shot rule extrapolation; (2) the approximate non-identifiability of in-context learning; and (3) the non-identifiability of fine-tunability. We review promising research directions focusing on LLM-relevant generalization measures, transferability, and inductive biases.

An important yet underexplored question in the PAC-Bayes literature is how much tightness we lose by restricting the posterior family to factorized Gaussian distributions when optimizing a PAC-Bayes bound. We investigate this issue by estimating data-independent PAC-Bayes bounds using the optimal posteriors, comparing them to bounds obtained using MFVI. Concretely, we (1) sample from the optimal Gibbs posterior using Hamiltonian Monte Carlo, (2) estimate its KL divergence from the prior with thermodynamic integration, and (3) propose three methods to obtain high-probability bounds under different assumptions. Our experiments on the MNIST dataset reveal significant tightness gaps, as much as 5-6\% in some cases.