Extended Unconstrained Features Model for Exploring Deep Neural Collapse

The modern strategy for training deep neural networks for classification tasks includes optimizing the network's weights even after the training error vanishes to further push the training loss toward zero. Recently, a phenomenon termed "neural collapse" (NC) has been empirically observed in this training procedure. Specifically, it has been shown that the learned features (the output of the penultimate layer) of within-class samples converge to their mean, and the means of different classes exhibit a certain tight frame structure, which is also aligned with the last layer's weights. Recent papers have shown that minimizers with this structure emerge when optimizing a simplified "unconstrained features model" (UFM) with a regularized cross-entropy loss. In this paper, we further analyze and extend the UFM. First, we study the UFM for the regularized MSE loss, and show that the minimizers' features can be more structured than in the cross-entropy case. This affects also the structure of the weights. Then, we extend the UFM by adding another layer of weights as well as ReLU nonlinearity to the model and generalize our previous results. Finally, we empirically demonstrate the usefulness of our nonlinear extended UFM in modeling the NC phenomenon that occurs with practical networks.

Simultaneous Transport Evolution for Minimax Equilibria on Measures

Min-max optimization problems arise in several key machine learning setups, including adversarial learning and generative modeling. In their general form, in absence of convexity/concavity assumptions, finding pure equilibria of the underlying two-player zero-sum game is computationally hard [Daskalakis et al., 2021]. In this work we focus instead in finding mixed equilibria, and consider the associated lifted problem in the space of probability measures. By adding entropic regularization, our main result establishes global convergence towards the global equilibrium by using simultaneous gradient ascent-descent with respect to the Wasserstein metric -- a dynamics that admits efficient particle discretization in high-dimensions, as opposed to entropic mirror descent. We complement this positive result with a related entropy-regularized loss which is not bilinear but still convex-concave in the Wasserstein geometry, and for which simultaneous dynamics do not converge yet timescale separation does. Taken together, these results showcase the benign geometry of bilinear games in the space of measures, enabling particle dynamics with global qualitative convergence guarantees.

Lattice-Based Methods Surpass Sum-of-Squares in Clustering

Clustering is a fundamental primitive in unsupervised learning which gives rise to a rich class of computationally-challenging inference tasks. In this work, we focus on the canonical task of clustering d-dimensional Gaussian mixtures with unknown (and possibly degenerate) covariance. Recent works (Ghosh et al. '20; Mao, Wein '21; Davis, Diaz, Wang '21) have established lower bounds against the class of low-degree polynomial methods and the sum-of-squares (SoS) hierarchy for recovering certain hidden structures planted in Gaussian clustering instances. Prior work on many similar inference tasks portends that such lower bounds strongly suggest the presence of an inherent statistical-to-computational gap for clustering, that is, a parameter regime where the clustering task is statistically possible but no polynomial-time algorithm succeeds. One special case of the clustering task we consider is equivalent to the problem of finding a planted hypercube vector in an otherwise random subspace. We show that, perhaps surprisingly, this particular clustering model does not exhibit a statistical-to-computational gap, even though the aforementioned low-degree and SoS lower bounds continue to apply in this case. To achieve this, we give a polynomial-time algorithm based on the Lenstra--Lenstra--Lovasz lattice basis reduction method which achieves the statistically-optimal sample complexity of d+1 samples. This result extends the class of problems whose conjectured statistical-to-computational gaps can be "closed" by "brittle" polynomial-time algorithms, highlighting the crucial but subtle role of noise in the onset of statistical-to-computational gaps.

Quantile Filtered Imitation Learning

We introduce quantile filtered imitation learning (QFIL), a novel policy improvement operator designed for offline reinforcement learning. QFIL performs policy improvement by running imitation learning on a filtered version of the offline dataset. The filtering process removes $ s,a $ pairs whose estimated Q values fall below a given quantile of the pushforward distribution over values induced by sampling actions from the behavior policy. The definitions of both the pushforward Q distribution and resulting value function quantile are key contributions of our method. We prove that QFIL gives us a safe policy improvement step with function approximation and that the choice of quantile provides a natural hyperparameter to trade off bias and variance of the improvement step. Empirically, we perform a synthetic experiment illustrating how QFIL effectively makes a bias-variance tradeoff and we see that QFIL performs well on the D4RL benchmark.

Neural Fields as Learnable Kernels for 3D Reconstruction

We present Neural Kernel Fields: a novel method for reconstructing implicit 3D shapes based on a learned kernel ridge regression. Our technique achieves state-of-the-art results when reconstructing 3D objects and large scenes from sparse oriented points, and can reconstruct shape categories outside the training set with almost no drop in accuracy. The core insight of our approach is that kernel methods are extremely effective for reconstructing shapes when the chosen kernel has an appropriate inductive bias. We thus factor the problem of shape reconstruction into two parts: (1) a backbone neural network which learns kernel parameters from data, and (2) a kernel ridge regression that fits the input points on-the-fly by solving a simple positive definite linear system using the learned kernel. As a result of this factorization, our reconstruction gains the benefits of data-driven methods under sparse point density while maintaining interpolatory behavior, which converges to the ground truth shape as input sampling density increases. Our experiments demonstrate a strong generalization capability to objects outside the train-set category and scanned scenes. Source code and pretrained models are available at https://nv-tlabs.github.io/nkf.

Multi-fidelity Stability for Graph Representation Learning

In the problem of structured prediction with graph representation learning (GRL for short), the hypothesis returned by the algorithm maps the set of features in the \emph{receptive field} of the targeted vertex to its label. To understand the learnability of those algorithms, we introduce a weaker form of uniform stability termed \emph{multi-fidelity stability} and give learning guarantees for weakly dependent graphs. We testify that ~\citet{london2016stability}'s claim on the generalization of a single sample holds for GRL when the receptive field is sparse. In addition, we study the stability induced bound for two popular algorithms: \textbf{(1)} Stochastic gradient descent under convex and non-convex landscape. In this example, we provide non-asymptotic bounds that highly depend on the sparsity of the receptive field constructed by the algorithm. \textbf{(2)} The constrained regression problem on a 1-layer linear equivariant GNN. In this example, we present lower bounds for the discrepancy between the two types of stability, which justified the multi-fidelity design.

Cartoon Explanations of Image Classifiers

We present CartoonX (Cartoon Explanation), a novel model-agnostic explanation method tailored towards image classifiers and based on the rate-distortion explanation (RDE) framework. Natural images are roughly piece-wise smooth signals -- also called cartoon images -- and tend to be sparse in the wavelet domain. CartoonX is the first explanation method to exploit this by requiring its explanations to be sparse in the wavelet domain, thus extracting the \emph{relevant piece-wise smooth} part of an image instead of relevant pixel-sparse regions. We demonstrate experimentally that CartoonX is not only highly interpretable due to its piece-wise smooth nature but also particularly apt at explaining misclassifications.

A Rate-Distortion Framework for Explaining Black-box Model Decisions

We present the Rate-Distortion Explanation (RDE) framework, a mathematically well-founded method for explaining black-box model decisions. The framework is based on perturbations of the target input signal and applies to any differentiable pre-trained model such as neural networks. Our experiments demonstrate the framework's adaptability to diverse data modalities, particularly images, audio, and physical simulations of urban environments.