Bayesian model averaging, obtained as the expectation of a likelihood function by a posterior distribution, has been widely used for prediction, evaluation of uncertainty, and model selection. Various approaches have been developed to efficiently capture the information in the posterior distribution; one such approach is the optimization of a set of models simultaneously with interaction to ensure the diversity of the individual models in the same way as ensemble learning. A representative approach is particle variational inference (PVI), which uses an ensemble of models as an empirical approximation for the posterior distribution. PVI iteratively updates each model with a repulsion force to ensure the diversity of the optimized models. However, despite its promising performance, a theoretical understanding of this repulsion and its association with the generalization ability remains unclear.

Segmentation of curvilinear structures such as vasculature and road networks is challenging due to relatively weak signals and complex geometry/topology.

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes for this task, overtaking classical methods based on fixed molecular kernels. However, they still appear very limited from a theoretical perspective, since regular GNNs cannot distinguish certain types of graphs. In this work we close this gap between theory and practice. We show that GNNs with directed edge embeddings and two-hop message passing are indeed universal approximators for predictions that are invariant to translation, and equivariant to permutation and rotation. We then leverage these insights and multiple structural improvements to propose the geometric message passing neural network (GemNet). We demonstrate the benefits of the proposed changes in multiple ablation studies. GemNet outperforms previous models on the COLL, MD17, and OC20 datasets by 34 %, 41 %, and 20 %, respectively, and performs especially well on the most challenging molecules. Our implementation is available online. 1

This document supplements our main paper entitled Intrinsic Dimension, Persistent Homology and Generalization in Neural Networks as follows: (i) Sec. S1 firsts gives some of the formal definitions and interpretations omitted from the main paper due to space limitations. Next, it involves a discussion and contrasts our dimension estimator against the commonly used ones. Finally, it provides additional details into the regularizer we devised in the main paper; (ii) we then provide the complement the experimental evaluations given in the main paper and present additional studies on our synthetic diffusion data.

We provide novel information-theoretic generalization bounds for stochastic gradient Langevin dynamics (SGLD) under the assumptions of smoothness and dissipativity, which are widely used in sampling and non-convex optimization studies. Our bounds are time-independent and decay to zero as the sample size increases, regardless of the number of iterations and whether the step size is fixed. Unlike previous studies, we derive the generalization error bounds by focusing on the time evolution of the Kullback-Leibler divergence, which is related to the stability of datasets and is the upper bound of the mutual information between output parameters and an input dataset. Additionally, we establish the first information-theoretic generalization bound when the training and test loss are the same by showing that a loss function of SGLD is sub-exponential. This bound is also time-independent and removes the problematic step size dependence in existing work, leading to an improved excess risk bound by combining our analysis with the existing non-convex optimization error bounds.

Almost every single image restoration problem has a closely related parameter, such as the scale factor in super-resolution, the noise level in image denoising, and the quality factor in JPEG deblocking. Although recent studies on image restoration problems have achieved great success due to the development of deep neural networks, they handle the parameter involved in an unsophisticated way. Most previous researchers either treat problems with different parameter levels as independent tasks, and train a specific model for each parameter level; or simply ignore the parameter, and train a single model for all parameter levels. The two popular approaches have their own shortcomings. The former is inefficient in computing and the latter is ineffective in performance. In this work, we propose a novel system called functional neural network (FuncNet) to solve a parametric image restoration problem with a single model. Unlike a plain neural network, the smallest conceptual element of our FuncNet is no longer a floating-point variable, but a function of the parameter of the problem. This feature makes it both efficient and effective for a parametric problem.