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Nov 11

Information-Theoretic Generalization Bounds for Deep Neural Networks

Deep neural networks (DNNs) exhibit an exceptional capacity for generalization in practical applications. This work aims to capture the effect and benefits of depth for supervised learning via information-theoretic generalization bounds. We first derive two hierarchical bounds on the generalization error in terms of the Kullback-Leibler (KL) divergence or the 1-Wasserstein distance between the train and test distributions of the network internal representations. The KL divergence bound shrinks as the layer index increases, while the Wasserstein bound implies the existence of a layer that serves as a generalization funnel, which attains a minimal 1-Wasserstein distance. Analytic expressions for both bounds are derived under the setting of binary Gaussian classification with linear DNNs. To quantify the contraction of the relevant information measures when moving deeper into the network, we analyze the strong data processing inequality (SDPI) coefficient between consecutive layers of three regularized DNN models: Dropout, DropConnect, and Gaussian noise injection. This enables refining our generalization bounds to capture the contraction as a function of the network architecture parameters. Specializing our results to DNNs with a finite parameter space and the Gibbs algorithm reveals that deeper yet narrower network architectures generalize better in those examples, although how broadly this statement applies remains a question.

  • 3 authors
·
Apr 3, 2024

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory

We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a molecule evolve over time in response to an external excitation, enabling first-principles predictions of physical properties such as optical absorption, electron dynamics, and high-order response. However, conventional real-time TDDFT relies on time-consuming propagation of all occupied states with fine time steps. In this work, we propose OrbEvo, which is based on an equivariant graph transformer architecture and learns to evolve the full electronic wavefunction coefficients across time steps. First, to account for external field, we design an equivariant conditioning to encode both strength and direction of external electric field and break the symmetry from SO(3) to SO(2). Furthermore, we design two OrbEvo models, OrbEvo-WF and OrbEvo-DM, using wavefunction pooling and density matrix as interaction method, respectively. Motivated by the central role of the density functional in TDDFT, OrbEvo-DM encodes the density matrix aggregated from all occupied electronic states into feature vectors via tensor contraction, providing a more intuitive approach to learn the time evolution operator. We adopt a training strategy specifically tailored to limit the error accumulation of time-dependent wavefunctions over autoregressive rollout. To evaluate our approach, we generate TDDFT datasets consisting of 5,000 different molecules in the QM9 dataset and 1,500 molecular configurations of the malonaldehyde molecule in the MD17 dataset. Results show that our OrbEvo model accurately captures quantum dynamics of excited states under external field, including time-dependent wavefunctions, time-dependent dipole moment, and optical absorption spectra.

  • 6 authors
·
Mar 3

Are Work Zones and Connected Automated Vehicles Ready for a Harmonious Coexistence? A Scoping Review and Research Agenda

The recent advent of connected and automated vehicles (CAVs) is expected to transform the transportation system. CAV technologies are being developed rapidly and they are foreseen to penetrate the market at a rapid pace. On the other hand, work zones (WZs) have become common areas on highway systems as a result of the increasing construction and maintenance activities. The near future will therefore bring the coexistence of CAVs and WZs which makes their interaction inevitable. WZs expose all vehicles to a sudden and complex geometric change in the roadway environment, something that may challenge many of CAV navigation capabilities. WZs however also impose a space contraction resulting in adverse traffic impacts, something that legitimately calls for benefiting from the highly efficient CAV functions. CAVs should be able to reliably traverse WZ geometry and WZs should benefit from CAV intelligent functions. This paper reviews the state-of-the-art and the key concepts, opportunities, and challenges of deploying CAV systems at WZs. The reviewed subjects include traffic performance and behaviour, technologies and infrastructure, and regulatory considerations. Eighteen CAV mobility, safety, and environmental concepts and functions were distributed over the WZ area which was subdivided into five segments: further upstream, approach area, queuing area, WZ activity, and termination area. In addition, among other topics reviewed and discussed are detection of WZ features, smart traffic control devices, various technologies at connected WZs, cross-border harmonization, liability, insurance, and privacy. The paper also provides a research agenda with a list of research needs supported by experts rating and inputs. The paper aims to provide a bird eye view, but with necessary details that can benefit researchers, practitioners, and transportation agencies.

  • 2 authors
·
Jan 29, 2021

What Regularized Auto-Encoders Learn from the Data Generating Distribution

What do auto-encoders learn about the underlying data generating distribution? Recent work suggests that some auto-encoder variants do a good job of capturing the local manifold structure of data. This paper clarifies some of these previous observations by showing that minimizing a particular form of regularized reconstruction error yields a reconstruction function that locally characterizes the shape of the data generating density. We show that the auto-encoder captures the score (derivative of the log-density with respect to the input). It contradicts previous interpretations of reconstruction error as an energy function. Unlike previous results, the theorems provided here are completely generic and do not depend on the parametrization of the auto-encoder: they show what the auto-encoder would tend to if given enough capacity and examples. These results are for a contractive training criterion we show to be similar to the denoising auto-encoder training criterion with small corruption noise, but with contraction applied on the whole reconstruction function rather than just encoder. Similarly to score matching, one can consider the proposed training criterion as a convenient alternative to maximum likelihood because it does not involve a partition function. Finally, we show how an approximate Metropolis-Hastings MCMC can be setup to recover samples from the estimated distribution, and this is confirmed in sampling experiments.

  • 2 authors
·
Nov 18, 2012

An Operator-Theoretic Analysis of Nonlinear Filtering under Model Misspecification

We study nonlinear filtering with misspecified initial distributions and dynamics, but a correctly specified observation model. Observations are treated as a random process generated by the true model, rather than as fixed realizations, and both the correct filter and the misspecified filter are analyzed under this common observation law. Our main result is a Bayesian total variation balance identity for the expected change in total variation distance under a Bayesian update: a covariance term minus a non-negative remainder. The identity characterizes conditional and averaged update non-expansivity. Combined with prediction contraction, it yields finite-time bounds separating the initialization error from accumulated dynamical discrepancies, while allowing expansive updates. When the averaged updates are non-expansive and a uniform joint prediction--update coefficient is less than one, a persistent dynamical misspecification yields an asymptotic error bound proportional to the one-step discrepancy. When the conditional updates are non-expansive, we characterize an accumulated joint contraction that implies almost-sure and \(L^1\) coalescence of the true and misspecified filters. Finally, we verify update non-expansivity for scalar Gaussian predictive laws under a variance-ordering condition and, separately, derive explicit prediction contraction bounds for truncated kernels and bounded transition functions with elliptically symmetric noise.

  • 4 authors
·
Oct 12

Task-Sufficient Contraction: Source Selection for Machine Information Interfaces

A declared task can sometimes certify a reduced source before a downstream encoder, codebook, rate, distortion target, or optimizer is chosen. This paper studies when one such reduction preserves the complete downstream problem family, a property termed Task-Sufficient Contraction. The reduced source is fixed by the task before the later operating point is selected. An exact contraction allows the later problem to be solved on that source with the same result as if the full source had been retained. For a machine with a fixed set of possible actions and a fixed loss, the paper identifies a consumer-specific source by merging states only when every available action has the same regret in both. For finite action sets, replacing the richer source by this reduced source preserves the complete one-step rate-regret curve, even though the reduction is fixed before the distortion target is chosen. A second result gives an exact characterization for quadratic loss on affine feasible-action sets: the canonical reduced source is the projection onto the directions in which feasible actions can differ. Under a fixed energy budget, this becomes centered load, while retaining only the optimal water-filled action is too coarse. Earlier Information Bottleneck, semantic rate-distortion, and goal-oriented quantization results are then used to distinguish exact, architecture-conditioned, approximate, failed, and corrected contractions. The framework suggests a way for heterogeneous machines to exchange what a receiving task needs without first aligning their full internal representations.

EricssonAB Ericsson AB
·
Oct 5 2

Bounded Reachability & Jailbreak Detection via Contraction-Constrained State Space Models

Safety heads are lightweight classifiers attached to pretrained language models for flagging harmful inputs before generation. Their empirical detection performance has been studied, but their formal robustness properties remain largely unexplored. We ask when a State Space Model (SSM)-based safety head can be certified to produce the same prediction for all inputs within a bounded embedding-space perturbation. We prove that the answer turns on a single condition: the l_infty norm of the state transition matrix must satisfy A_infty<1 (the contraction condition), which enables exact interval bound propagation (IBP) certification for linear time-invariant classifiers. When the contraction condition holds, the reachable output interval has bounded steady-state width and examples can be certified as robustly classified. When it fails, the interval grows exponentially with sequence length and certification is impossible at any practical perturbation radius. We enforce contraction with a hinge penalty and show on toxic comment data that certified fraction improves from 41\% to 59\%, with a sharp empirical phase transition at A_infty=1 matching the theory. Applying a contraction-regularized S4 head to jailbreak detection on JailbreakBench, we achieve a zero-shot transfer to AdvBench (DR=0.994) and HarmBench (DR=0.988). A logistic regression on mean-pooled Mamba-130M embeddings matches or exceeds the S4 head on every detection metric, confirming that harmful intent is already linearly separable in the embedding space. The S4 safety head's contribution is not superior discrimination but the formal certification that no probe-based approach provides.

  • 1 authors
·
Oct 1

AnyLoss: Transforming Classification Metrics into Loss Functions

Many evaluation metrics can be used to assess the performance of models in binary classification tasks. However, most of them are derived from a confusion matrix in a non-differentiable form, making it very difficult to generate a differentiable loss function that could directly optimize them. The lack of solutions to bridge this challenge not only hinders our ability to solve difficult tasks, such as imbalanced learning, but also requires the deployment of computationally expensive hyperparameter search processes in model selection. In this paper, we propose a general-purpose approach that transforms any confusion matrix-based metric into a loss function, AnyLoss, that is available in optimization processes. To this end, we use an approximation function to make a confusion matrix represented in a differentiable form, and this approach enables any confusion matrix-based metric to be directly used as a loss function. The mechanism of the approximation function is provided to ensure its operability and the differentiability of our loss functions is proved by suggesting their derivatives. We conduct extensive experiments under diverse neural networks with many datasets, and we demonstrate their general availability to target any confusion matrix-based metrics. Our method, especially, shows outstanding achievements in dealing with imbalanced datasets, and its competitive learning speed, compared to multiple baseline models, underscores its efficiency.

  • 3 authors
·
May 23, 2024