Optimal minimax rate of learning interaction kernels

Nonparametric estimation of nonlocal interaction kernels is crucial in various applications involving interacting particle systems. The inference challenge, situated at the nexus of statistical learning and inverse problems, comes from the nonlocal dependency. A central question is whether the optimal minimax rate of convergence for this problem aligns with the rate of $M^{-\frac{2\beta}{2\beta+1}}$ in classical nonparametric regression, where $M$ is the sample size and $\beta$ represents the smoothness exponent of the radial kernel. Our study confirms this alignment for systems with a finite number of particles. We introduce a tamed least squares estimator (tLSE) that attains the optimal convergence rate for a broad class of exchangeable distributions. The tLSE bridges the smallest eigenvalue of random matrices and Sobolev embedding. This estimator relies on nonasymptotic estimates for the left tail probability of the smallest eigenvalue of the normal matrix. The lower minimax rate is derived using the Fano-Tsybakov hypothesis testing method. Our findings reveal that provided the inverse problem in the large sample limit satisfies a coercivity condition, the left tail probability does not alter the bias-variance tradeoff, and the optimal minimax rate remains intact. Our tLSE method offers a straightforward approach for establishing the optimal minimax rate for models with either local or nonlocal dependency.

Droplets of Good Representations: Grokking as a First Order Phase Transition in Two Layer Networks

A key property of deep neural networks (DNNs) is their ability to learn new features during training. This intriguing aspect of deep learning stands out most clearly in recently reported Grokking phenomena. While mainly reflected as a sudden increase in test accuracy, Grokking is also believed to be a beyond lazy-learning/Gaussian Process (GP) phenomenon involving feature learning. Here we apply a recent development in the theory of feature learning, the adaptive kernel approach, to two teacher-student models with cubic-polynomial and modular addition teachers. We provide analytical predictions on feature learning and Grokking properties of these models and demonstrate a mapping between Grokking and the theory of phase transitions. We show that after Grokking, the state of the DNN is analogous to the mixed phase following a first-order phase transition. In this mixed phase, the DNN generates useful internal representations of the teacher that are sharply distinct from those before the transition.

Hitting the High-Dimensional Notes: An ODE for SGD learning dynamics on GLMs and multi-index models

We analyze the dynamics of streaming stochastic gradient descent (SGD) in the high-dimensional limit when applied to generalized linear models and multi-index models (e.g. logistic regression, phase retrieval) with general data-covariance. In particular, we demonstrate a deterministic equivalent of SGD in the form of a system of ordinary differential equations that describes a wide class of statistics, such as the risk and other measures of sub-optimality. This equivalence holds with overwhelming probability when the model parameter count grows proportionally to the number of data. This framework allows us to obtain learning rate thresholds for stability of SGD as well as convergence guarantees. In addition to the deterministic equivalent, we introduce an SDE with a simplified diffusion coefficient (homogenized SGD) which allows us to analyze the dynamics of general statistics of SGD iterates. Finally, we illustrate this theory on some standard examples and show numerical simulations which give an excellent match to the theory.

Speed Limits for Deep Learning

State-of-the-art neural networks require extreme computational power to train. It is therefore natural to wonder whether they are optimally trained. Here we apply a recent advancement in stochastic thermodynamics which allows bounding the speed at which one can go from the initial weight distribution to the final distribution of the fully trained network, based on the ratio of their Wasserstein-2 distance and the entropy production rate of the dynamical process connecting them. Considering both gradient-flow and Langevin training dynamics, we provide analytical expressions for these speed limits for linear and linearizable neural networks e.g. Neural Tangent Kernel (NTK). Remarkably, given some plausible scaling assumptions on the NTK spectra and spectral decomposition of the labels -- learning is optimal in a scaling sense. Our results are consistent with small-scale experiments with Convolutional Neural Networks (CNNs) and Fully Connected Neural networks (FCNs) on CIFAR-10, showing a short highly non-optimal regime followed by a longer optimal regime.

Spectral-Bias and Kernel-Task Alignment in Physically Informed Neural Networks

Physically informed neural networks (PINNs) are a promising emerging method for solving differential equations. As in many other deep learning approaches, the choice of PINN design and training protocol requires careful craftsmanship. Here, we suggest a comprehensive theoretical framework that sheds light on this important problem. Leveraging an equivalence between infinitely over-parameterized neural networks and Gaussian process regression (GPR), we derive an integro-differential equation that governs PINN prediction in the large data-set limit -- the Neurally-Informed Equation (NIE). This equation augments the original one by a kernel term reflecting architecture choices and allows quantifying implicit bias induced by the network via a spectral decomposition of the source term in the original differential equation.

Separation of scales and a thermodynamic description of feature learning in some CNNs

Deep neural networks (DNNs) are powerful tools for compressing and distilling information. Due to their scale and complexity, often involving billions of inter-dependent internal degrees of freedom, exact analysis approaches often fall short. A common strategy in such cases is to identify slow degrees of freedom that average out the erratic behavior of the underlying fast microscopic variables. Here, we identify such a separation of scales occurring in over-parameterized deep convolutional neural networks (CNNs) at the end of training. It implies that neuron pre-activations fluctuate in a nearly Gaussian manner with a deterministic latent kernel. While for CNNs with infinitely many channels these kernels are inert, for finite CNNs they adapt and learn from data in an analytically tractable manner. The resulting thermodynamic theory of deep learning yields accurate predictions on several deep non-linear CNN toy models. In addition, it provides new ways of analyzing and understanding CNNs.

Lower Bounds on the Generalization Error of Nonlinear Learning Models

We study in this paper lower bounds for the generalization error of models derived from multi-layer neural networks, in the regime where the size of the layers is commensurate with the number of samples in the training data. We show that unbiased estimators have unacceptable performance for such nonlinear networks in this regime. We derive explicit generalization lower bounds for general biased estimators, in the cases of linear regression and of two-layered networks. In the linear case the bound is asymptotically tight. In the nonlinear case, we provide a comparison of our bounds with an empirical study of the stochastic gradient descent algorithm. The analysis uses elements from the theory of large random matrices.