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Despite the empirical success of foundation models, we do not have a systematic characterization of the representations that these models learn. In this paper, we establish the contexture theory. It shows that a large class of representation learning methods can be characterized as learning from the association between the input and a context variable. Specifically, we show that many popular methods aim to approximate the top-d singular functions of the expectation operator induced by the context, in which case we say that the representation learns the contexture. We demonstrate the generality of the contexture theory by proving that representation learning within various learning paradigms—supervised, self-supervised, and manifold learning—can all be studied from such a perspective. We also prove that the representations that learn the contexture are optimal on those tasks that are compatible with the context. One important implication of the contexture theory is that once the model is large enough to approximate the top singular functions, further scaling up the model size yields diminishing returns. Therefore, scaling is not all we need, and further improvement requires better contexts. To this end, we study how to evaluate the usefulness of a context without knowing the downstream tasks. We propose a metric and show by experiments that it correlates well with the actual performance of the encoder on many real datasets. 

Recently, a plethora of works have proposed inference-time algorithms (e.g. best-of-n), which incorporate verifiers to assist the generation process. Their quality-efficiency trade-offs have been empirically benchmarked on a variety of constrained generation tasks, but the algorithmic design landscape is still largely poorly understood. In this paper, we develop a mathematical framework for reasoning about constrained generation using a pre-trained language model generator oracle and a process verifier--which can decide whether a prefix can be extended to a string which satisfies the constraints of choice. We show that even in very simple settings, access to a verifier can render an intractable problem (information-theoretically or computationally) to a tractable one. In fact, we show even simple algorithms, like tokenwise rejection sampling, can enjoy significant benefits from access to a verifier. Empirically, we show that a natural modification of tokenwise rejection sampling, in which the sampler is allowed to "backtrack" (i.e., erase the final few generated tokens) has robust and substantive benefits over natural baselines (e.g. (blockwise) rejection sampling, nucleus sampling)--both in terms of computational efficiency, accuracy and diversity. 

Planning is a critical aspect of multi-step reasoning, yet it remains challenging for large language models (LLMs). In this work, we use pathfinding in graphs as a sandbox for understanding and improving the planning abilities of LLMs. Our results show that while conventional autoregressive training generalizes poorly, an anchoring strategy, whereby a model first predicts a small subset of intermediate nodes along the path, significantly improves the path finding performance. We confirm these gains on two families of graphs with markedly different structures and provide preliminary heuristics for selecting effective anchor nodes, offering guidance for more realistic settings. 

To build intelligent machine learning systems, there are two broad approaches. One approach is to build inherently interpretable models, as endeavored by the growing field of causal representation learning. The other approach is to build highly-performant foundation models and then invest efforts into understanding how they work. In this work, we relate these two approaches and study how to learn human-interpretable concepts from data. Weaving together ideas from both fields, we formally define a notion of concepts and show that they can be provably recovered from diverse data. Experiments on synthetic data and large language models show the utility of our unified approach. 

Large Language Models (LLMs) have the capacity to store and recall facts. Through experimentation with open-source models, we observe that this ability to retrieve facts can be easily manipulated by changing contexts, even without altering their factual meanings. These findings highlight that LLMs might behave like an associative memory model where certain tokens in the contexts serve as clues to retrieving facts. We mathematically explore this property by studying how transformers, the building blocks of LLMs, can complete such memory tasks. We study a simple latent concept association problem with a one-layer transformer and we show theoretically and empirically that the transformer gathers information using self-attention and uses the value matrix for associative memory. 

Autoregressive language models are the currently dominant paradigm for text generation, but they have some fundamental limitations that cannot be remedied by scale—for example inherently sequential and unidirectional generation. While alternate classes of models have been explored, we have limited mathematical understanding of their fundamental power and limitations. In this paper we focus on Generative Masked Language Models (GMLMs), a non-autoregressive paradigm in which we train a model to fit conditional probabilities of the data distribution via masking, which are subsequently used as inputs to a Markov Chain to draw samples from the model. These models empirically strike a promising speed-quality tradeoff as each step can be typically parallelized by decoding the entire sequence in parallel. We develop a mathematical framework for analyzing and improving such models which sheds light on questions of sample complexity and inference speed and quality. Empirically, we adapt the T5 model for iteratively-refined parallel decoding, achieving 2-3x speedup in machine translation with minimal sacrifice in quality compared with autoregressive models. We run careful ablation experiments to give recommendations on key design choices, and make fine-grained observations on the common error modes in connection with our theory. Our mathematical analyses and empirical observations characterize both potentials and limitations of this approach, and can be applied to future works on improving understanding and performance of GMLMs. 

Data augmentation is critical to the empirical success of modern self-supervised representation learning, such as contrastive learning and masked language modeling. However, a theoretical understanding of the exact role of augmentation remains limited. Recent work has built the connection between self-supervised learning and the approximation of the top eigenspace of a graph Laplacian operator, suggesting that learning a linear probe atop such representation can be connected to RKHS regression. Building on this insight, this work delves into a statistical analysis of augmentation-based pretraining. Starting from the isometry property, a geometric characterization of the target function given by the augmentation, we disentangle the effects of the model and the augmentation, and prove two generalization bounds that are free of model complexity. Our first bound works for an arbitrary encoder, where the prediction error is decomposed as the sum of an estimation error incurred by fitting a linear probe with RKHS regression, and an approximation error entailed by RKHS approximation. Our second bound specifically addresses the case where the encoder is near-optimal, that is it approximates the top-d eigenspace of the RKHS induced by the augmentation. A key ingredient in our analysis is the augmentation complexity, which we use to quantitatively compare different augmentations and analyze their impact on downstream performance. 

The premise of identifiable and causal representation learning is to improve the current representation learning paradigm in terms of generalizability or robustness. Despite recent progress in questions of identifiability, more theoretical results demonstrating concrete advantages of these methods for downstream tasks are needed. In this paper, we consider the task of intervention extrapolation: predicting how interventions affect an outcome, even when those interventions are not observed at training time, and show that identifiable representations can provide an effective solution to this task even if the interventions affect the outcome non-linearly. Our setup includes an outcome variable Y , observed features X, which are generated as a non-linear transformation of latent features Z, and exogenous action variables A, which influence Z. The objective of intervention extrapolation is then to predict how interventions on A that lie outside the training support of A affect Y . Here, extrapolation becomes possible if the effect of A on Z is linear and the residual when regressing Z on A has full support. As Z is latent, we combine the task of intervention extrapolation with identifiable representation learning, which we call Rep4Ex: we aim to map the observed features X into a subspace that allows for non-linear extrapolation in A. We show that the hidden representation is identifiable up to an affine transformation in Z-space, which, we prove, is sufficient for intervention extrapolation. The identifiability is characterized by a novel constraint describing the linearity assumption of A on Z. Based on this insight, we propose a flexible method that enforces the linear invariance constraint and can be combined with any type of autoencoder. We validate our theoretical findings through a series of synthetic experiments and show that our approach can indeed succeed in predicting the effects of unseen interventions. 

Unlabeled data is a key component of modern machine learning. In general, the role of unlabeled data is to impose a form of smoothness, usually from the similarity information encoded in a base kernel, such as the ε-neighbor kernel or the adjacency matrix of a graph. This work revisits the classical idea of spectrally transformed kernel regression (STKR), and provides a new class of general and scalable STKR estimators able to leverage unlabeled data. Intuitively, via spectral transformation, STKR exploits the data distribution for which unlabeled data can provide additional information. First, we show that STKR is a principled and general approach, by characterizing a universal type of “target smoothness”, and proving that any sufficiently smooth function can be learned by STKR. Second, we provide scalable STKR implementations for the inductive setting and a general transformation function, while prior work is mostly limited to the transductive setting. Third, we derive statistical guarantees for two scenarios: STKR with a known polynomial transformation, and STKR with kernel PCA when the transformation is unknown. Overall, we believe that this work helps deepen our understanding of how to work with unlabeled data, and its generality makes it easier to inspire new methods. 

Data augmentation is critical to the empirical success of modern self-supervised representation learning, such as contrastive learning and masked language modeling. However, a theoretical understanding of the exact role of augmentation remains limited. Recent work has built the connection between self-supervised learning and the approximation of the top eigenspace of a graph Laplacian operator, suggesting that learning a linear probe atop such representation can be connected to RKHS regression. Building on this insight, this work delves into a statistical analysis of augmentation-based pretraining. Starting from the isometry property, a geometric characterization of the target function given by the augmentation, we disentangle the effects of the model and the augmentation, and prove two generalization bounds that are free of model complexity. Our first bound works for an arbitrary encoder, where the prediction error is decomposed as the sum of an estimation error incurred by fitting a linear probe with RKHS regression, and an approximation error entailed by RKHS approximation. Our second bound specifically addresses the case where the encoder is near-optimal, that is it approximates the top-d eigenspace of the RKHS induced by the augmentation. A key ingredient in our analysis is the augmentation complexity, which we use to quantitatively compare different augmentations and analyze their impact on downstream performance.