Understanding the Generalization Benefits of Late Learning Rate Decay

Why do neural networks trained with large learning rates for a longer time often lead to better generalization? In this paper, we delve into this question by examining the relation between training and testing loss in neural networks. Through visualization of these losses, we note that the training trajectory with a large learning rate navigates through the minima manifold of the training loss, finally nearing the neighborhood of the testing loss minimum. Motivated by these findings, we introduce a nonlinear model whose loss landscapes mirror those observed for real neural networks. Upon investigating the training process using SGD on our model, we demonstrate that an extended phase with a large learning rate steers our model towards the minimum norm solution of the training loss, which may achieve near-optimal generalization, thereby affirming the empirically observed benefits of late learning rate decay.

Statistical Spatially Inhomogeneous Diffusion Inference

Inferring a diffusion equation from discretely-observed measurements is a statistical challenge of significant importance in a variety of fields, from single-molecule tracking in biophysical systems to modeling financial instruments. Assuming that the underlying dynamical process obeys a $d$-dimensional stochastic differential equation of the form $$\mathrm{d}\boldsymbol{x}_t=\boldsymbol{b}(\boldsymbol{x}_t)\mathrm{d} t+\Sigma(\boldsymbol{x}_t)\mathrm{d}\boldsymbol{w}_t,$$ we propose neural network-based estimators of both the drift $\boldsymbol{b}$ and the spatially-inhomogeneous diffusion tensor $D = \Sigma\Sigma^{T}$ and provide statistical convergence guarantees when $\boldsymbol{b}$ and $D$ are $s$-H\"older continuous. Notably, our bound aligns with the minimax optimal rate $N^{-\frac{2s}{2s+d}}$ for nonparametric function estimation even in the presence of correlation within observational data, which necessitates careful handling when establishing fast-rate generalization bounds. Our theoretical results are bolstered by numerical experiments demonstrating accurate inference of spatially-inhomogeneous diffusion tensors.

Infinite forecast combinations based on Dirichlet process

Forecast combination integrates information from various sources by consolidating multiple forecast results from the target time series. Instead of the need to select a single optimal forecasting model, this paper introduces a deep learning ensemble forecasting model based on the Dirichlet process. Initially, the learning rate is sampled with three basis distributions as hyperparameters to convert the infinite mixture into a finite one. All checkpoints are collected to establish a deep learning sub-model pool, and weight adjustment and diversity strategies are developed during the combination process. The main advantage of this method is its ability to generate the required base learners through a single training process, utilizing the decaying strategy to tackle the challenge posed by the stochastic nature of gradient descent in determining the optimal learning rate. To ensure the method's generalizability and competitiveness, this paper conducts an empirical analysis using the weekly dataset from the M4 competition and explores sensitivity to the number of models to be combined. The results demonstrate that the ensemble model proposed offers substantial improvements in prediction accuracy and stability compared to a single benchmark model.

Multi-Objective Optimization via Wasserstein-Fisher-Rao Gradient Flow

Multi-objective optimization (MOO) aims to optimize multiple, possibly conflicting objectives with widespread applications. We introduce a novel interacting particle method for MOO inspired by molecular dynamics simulations. Our approach combines overdamped Langevin and birth-death dynamics, incorporating a "dominance potential" to steer particles toward global Pareto optimality. In contrast to previous methods, our method is able to relocate dominated particles, making it particularly adept at managing Pareto fronts of complicated geometries. Our method is also theoretically grounded as a Wasserstein-Fisher-Rao gradient flow with convergence guarantees. Extensive experiments confirm that our approach outperforms state-of-the-art methods on challenging synthetic and real-world datasets.

High-dimensional density estimation with tensorizing flow

We propose the tensorizing flow method for estimating high-dimensional probability density functions from the observed data. The method is based on tensor-train and flow-based generative modeling. Our method first efficiently constructs an approximate density in the tensor-train form via solving the tensor cores from a linear system based on the kernel density estimators of low-dimensional marginals. We then train a continuous-time flow model from this tensor-train density to the observed empirical distribution by performing a maximum likelihood estimation. The proposed method combines the optimization-less feature of the tensor-train with the flexibility of the flow-based generative models. Numerical results are included to demonstrate the performance of the proposed method.

Solving for high dimensional committor functions using neural network with online approximation to derivatives

This paper proposes a new method based on neural networks for computing the high-dimensional committor functions that satisfy Fokker-Planck equations. Instead of working with partial differential equations, the new method works with an integral formulation that involves the semigroup of the differential operator. The variational form of the new formulation is then solved by parameterizing the committor function as a neural network. As the main benefit of this new approach, stochastic gradient descent type algorithms can be applied in the training of the committor function without the need of computing any second-order derivatives. Numerical results are provided to demonstrate the performance of the proposed method.