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Benign Overfitting in Single-Head Attention

Neural Information Processing Systems

The phenomenon of benign overfitting, where a trained neural network perfectly fits noisy training data but still achieves near-optimal test performance, has been extensively studied in recent years for linear models and fully-connected/convolutional networks. In this work, we study benign overfitting in a single-head softmax attention model, which is the fundamental building block of Transformers. We prove that under appropriate conditions, the model exhibits benign overfitting in a classification setting already after two steps of gradient descent. Moreover, we show conditions where a minimum-norm/maximum-margin interpolator exhibits benign overfitting. We study how the overfitting behavior depends on the signalto-noise ratio (SNR) of the data distribution, namely, the ratio between norms of signal and noise tokens, and prove that a sufficiently large SNR is both necessary and sufficient for benign overfitting.


Sample complexity of data-driven tuning of model hyperparameters in neural networks with structured parameter-dependent dual function

Neural Information Processing Systems

Modern machine learning algorithms, especially deep learning-based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search-based approaches to automating this laborious and compute-intensive task, the fundamental learning-theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data-driven setting. We assume that we have a series of learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter; our analysis relies on subtle concepts including tools from algebraic geometry, differential geometry and constrained optimization. We use this to show that the learning-theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications--tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.


An Optimized Franz-Parisi Criterion and its Equivalence with SQLower Bounds

Neural Information Processing Systems

Bandeira et al. (2022) introduced the Franz-Parisi (FP) criterion for characterizing the computational hard phases in statistical detection problems. The FP criterion, based on an annealed version of the celebrated Franz-Parisi potential from statistical physics, was shown to be equivalent to low-degree polynomial (LDP) lower bounds for Gaussian additive models, thereby connecting two distinct approaches to understanding the computational hardness in statistical inference. In this paper, we propose a refined FP criterion that aims to better capture the geometric "overlap" structure of statistical models. Our main result establishes that this optimized FP criterion is equivalent to Statistical Query (SQ) lower bounds--another foundational framework in computational complexity of statistical inference. Crucially, this equivalence holds under a mild, verifiable assumption satisfied by a broad class of statistical models, including Gaussian additive models, planted sparse models, as well as non-Gaussian component analysis (NGCA), single-index (SI) models, and convex truncation detection settings. For instance, in the case of convex truncation tasks, the assumption is equivalent with the Gaussian correlation inequality (Royen, 2014) from convex geometry. In addition to the above, our equivalence not only unifies and simplifies the derivation of several known SQ lower bounds--such as for the NGCA model (Diakonikolas et al., 2017) and the SI model (Damian et al., 2024)--but also yields new SQ lower bounds of independent interest, including for the computational gaps in mixed sparse linear regression (Arpino et al., 2023) and convex truncation (De et al., 2023).



miniF2F-Lean Revisited: Reviewing Limitations and Charting a Path Forward

Neural Information Processing Systems

We perform a thorough analysis of the formal and informal statements in the miniF2F benchmark from the perspective of an AI system that is tasked to participate in a math Olympiad consisting of the problems in miniF2F. In such setting, the model has to read and comprehend the problems in natural language, formalize them in Lean language, then proceed with proving the problems, and it will get credit for each problem if the formal proof corresponds to the original informal statement presented to the model. Our evaluation results reveal that the best accuracy of such pipeline can be about 36% using the SoTA models in the literature, considerably lower than the individual SoTA accuracies, 97% and 69% reported in the autoformalization and theorem proving literature. Analyzing the failure modes, we trace back a considerable portion of this drop to discrepancies between the formal and informal statements for more than half of the problems in miniF2F. We proceed with correcting all the errors, discrepancies and simplifications in formal and informal statements, and present the miniF2F-v2 with fully verified formal and informal statements and proofs. Evaluating the full theorem proving pipeline on miniF2F-v2 leads to the best accuracy of 70%, a significant improvement from the 40% on the original miniF2F, yet indicating considerable misalignment between the autoformalization models and theorem provers. Our deep analysis suggests that a higher quality benchmark can help the community better evaluate progress in the field of formal reasoning and also better diagnose the failure and success modes of autoformalization and theorem proving models.


Learning long range dependencies through time reversal symmetry breaking

Neural Information Processing Systems

Deep State Space Models (SSMs) reignite physics-grounded compute paradigms, as RNNs could natively be embodied into dynamical systems. This calls for dedicated learning algorithms obeying to core physical principles, with efficient techniques to simulate these systems and guide their design. We propose Recurrent Hamiltonian Echo Learning (RHEL), an algorithm which provably computes loss gradients as finite differences of physical trajectories of non-dissipative, Hamiltonian systems. In ML terms, RHEL only requires three "forward passes" irrespective of model size, without explicit Jacobian computation, nor incurring any variance in the gradient estimation. Motivated by the potential to implement our algorithm in non-digital physical systems, we first introduce RHEL in continuous time and demonstrate its formal equivalence with the continuous adjoint state method.


62d8cb520f9ba0674daf95491ea60f81-Paper-Conference.pdf

Neural Information Processing Systems

Modern language models (LMs) exhibit strong deductive reasoning capabilities, yet standard evaluations emphasize correctness while overlooking a key aspect of reasoning: efficiency. In real-world reasoning scenarios, much of the available information is irrelevant, and effective deductive inference requires identifying and ignoring such distractions. We propose a framework for assessing LM reasoning efficiency through the lens of logic programming, introducing a simple method to align proofs written in natural language--as generated by an LM--with shortest proofs found by executing the logic program. Efficiency is quantified by measuring how well a model avoids unnecessary inference. Empirically, we construct a dataset of math word problems injected with various number of irrelevant axioms that vary in semantic overlap with the goal theorem. We find that current LMs show marked accuracy declines under such conditions--even with minimal, domainconsistent distractions--and the proofs they generate frequently exhibit detours through irrelevant inferences.2


Density Ratio-Free Doubly Robust Proxy Causal Learning

Neural Information Processing Systems

We study the problem of causal function estimation in the Proxy Causal Learning (PCL) framework, where confounders are not observed but proxies for the confounders are available. Two main approaches have been proposed: outcome bridge-based and treatment bridge-based methods. In this work, we propose two kernel-based doubly robust estimators that combine the strengths of both approaches, and naturally handle continuous and high-dimensional variables. Our identification strategy builds on a recent density ratio-free method for treatment bridge-based PCL; furthermore, in contrast to previous approaches, it does not require indicator functions or kernel smoothing over the treatment variable. These properties make it especially well-suited for continuous or high-dimensional treatments. By using kernel mean embeddings, we propose the first density-ratio free doubly robust estimators for proxy causal learning, which have closed form solutions and strong uniform consistency guarantees. Our estimators outperform existing methods on PCL benchmarks, including a prior doubly robust method that requires both kernel smoothing and density ratio estimation.


ATLAS: Autoformalizing Theorems through Lifting, Augmentation, and Synthesis of Data

Neural Information Processing Systems

Autoformalization, the automatic translation of mathematical content from natural language into machine-verifiable formal languages, has seen significant progress driven by advances in large language models (LLMs). Nonetheless, a primary barrier to further improvements is the limited availability of parallel corpora that map informal mathematical text to its formal counterpart. To address this limitation, we propose ATLAS (Autoformalizing Theorems through Lifting, Augmentation, and Synthesis of Data), a novel data generation framework designed to produce large-scale, high-quality parallel corpora of theorem statements. Distinct from prior approaches, ATLAS begins with a concept repository, accelerates the improvement of the student model through expert iteration combined with knowledge distillation, and introduces two novel augmentation strategies that exploit the structural characteristics of formal languages. Running the proposed ATLAS framework for 10 iterations, we construct an undergraduate-level dataset of 117k theorem statements and develop the ATLASTranslator by fine-tuning Llama3.1-8B-Instruct with LoRA. This model establishes a new state of the art, demonstrating statistically significant improvements over both the Herald Translator and the Kimina-Autoformalizer across all benchmarks (p < 0.05, two-sided t-test). Furthermore, we demonstrate that the full-parameter fine-tuning of a stronger base model on the ATLAS dataset leads to superior performance.


Neural Thermodynamics: Entropic Forces in Deep and Universal Representation Learning

Neural Information Processing Systems

With the rapid discovery of emergent phenomena in deep learning and large language models, understanding their cause has become an urgent need. Here, we propose a rigorous entropic-force theory for understanding the learning dynamics of neural networks trained with stochastic gradient descent (SGD) and its variants. Building on the theory of parameter symmetries and an entropic loss landscape, we show that representation learning is crucially governed by emergent entropic forces arising from stochasticity and discrete-time updates. These forces systematically break continuous parameter symmetries and preserve discrete ones, leading to a series of gradient balance phenomena that resemble the equipartition property of thermal systems. These phenomena, in turn, (a) explain the universal alignment of neural representations between AI models and lead to a proof of the Platonic Representation Hypothesis, and (b) reconcile the seemingly contradictory observations of sharpness-and flatness-seeking behavior of deep learning optimization. Our theory and experiments demonstrate that a combination of entropic forces and symmetry breaking is key to understanding emergent phenomena in deep learning.