Learning Graphons via Structured Gromov-Wasserstein Barycenters

We propose a novel and principled method to learn a nonparametric graph model called graphon, which is defined in an infinite-dimensional space and represents arbitrary-size graphs. Based on the weak regularity lemma from the theory of graphons, we leverage a step function to approximate a graphon. We show that the cut distance of graphons can be relaxed to the Gromov-Wasserstein distance of their step functions. Accordingly, given a set of graphs generated by an underlying graphon, we learn the corresponding step function as the Gromov-Wasserstein barycenter of the given graphs. Furthermore, we develop several enhancements and extensions of the basic algorithm, $e.g.$, the smoothed Gromov-Wasserstein barycenter for guaranteeing the continuity of the learned graphons and the mixed Gromov-Wasserstein barycenters for learning multiple structured graphons. The proposed approach overcomes drawbacks of prior state-of-the-art methods, and outperforms them on both synthetic and real-world data. The code is available at https://github.com/HongtengXu/SGWB-Graphon.

A Hypergradient Approach to Robust Regression without Correspondence

We consider a regression problem, where the correspondence between input and output data is not available. Such shuffled data is commonly observed in many real world problems. Taking flow cytometry as an example, the measuring instruments are unable to preserve the correspondence between the samples and the measurements. Due to the combinatorial nature, most of existing methods are only applicable when the sample size is small, and limited to linear regression models. To overcome such bottlenecks, we propose a new computational framework - ROBOT- for the shuffled regression problem, which is applicable to large data and complex models. Specifically, we propose to formulate the regression without correspondence as a continuous optimization problem. Then by exploiting the interaction between the regression model and the data correspondence, we propose to develop a hypergradient approach based on differentiable programming techniques. Such a hypergradient approach essentially views the data correspondence as an operator of the regression, and therefore allows us to find a better descent direction for the model parameter by differentiating through the data correspondence. ROBOT is quite general, and can be further extended to the inexact correspondence setting, where the input and output data are not necessarily exactly aligned. Thorough numerical experiments show that ROBOT achieves better performance than existing methods in both linear and nonlinear regression tasks, including real-world applications such as flow cytometry and multi-object tracking.

Hierarchical Optimal Transport for Robust Multi-View Learning

Traditional multi-view learning methods often rely on two assumptions: ($i$) the samples in different views are well-aligned, and ($ii$) their representations in latent space obey the same distribution. Unfortunately, these two assumptions may be questionable in practice, which limits the application of multi-view learning. In this work, we propose a hierarchical optimal transport (HOT) method to mitigate the dependency on these two assumptions. Given unaligned multi-view data, the HOT method penalizes the sliced Wasserstein distance between the distributions of different views. These sliced Wasserstein distances are used as the ground distance to calculate the entropic optimal transport across different views, which explicitly indicates the clustering structure of the views. The HOT method is applicable to both unsupervised and semi-supervised learning, and experimental results show that it performs robustly on both synthetic and real-world tasks.

Learning Autoencoders with Relational Regularization

A new algorithmic framework is proposed for learning autoencoders of data distributions. We minimize the discrepancy between the model and target distributions, with a \emph{relational regularization} on the learnable latent prior. This regularization penalizes the fused Gromov-Wasserstein (FGW) distance between the latent prior and its corresponding posterior, allowing one to flexibly learn a structured prior distribution associated with the generative model. Moreover, it helps co-training of multiple autoencoders even if they have heterogeneous architectures and incomparable latent spaces. We implement the framework with two scalable algorithms, making it applicable for both probabilistic and deterministic autoencoders. Our relational regularized autoencoder (RAE) outperforms existing methods, $e.g.$, the variational autoencoder, Wasserstein autoencoder, and their variants, on generating images. Additionally, our relational co-training strategy for autoencoders achieves encouraging results in both synthesis and real-world multi-view learning tasks.

Quaternion Product Units for Deep Learning on 3D Rotation Groups

We propose a novel quaternion product unit (QPU) to represent data on 3D rotation groups. The QPU leverages quaternion algebra and the law of 3D rotation group, representing 3D rotation data as quaternions and merging them via a weighted chain of Hamilton products. We prove that the representations derived by the proposed QPU can be disentangled into "rotation-invariant" features and "rotation-equivariant" features, respectively, which supports the rationality and the efficiency of the QPU in theory. We design quaternion neural networks based on our QPUs and make our models compatible with existing deep learning models. Experiments on both synthetic and real-world data show that the proposed QPU is beneficial for the learning tasks requiring rotation robustness.

Graph-Driven Generative Models for Heterogeneous Multi-Task Learning

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different generative processes, often rely on data with a shared graph structure. Accordingly, our model combines a graph convolutional network (GCN) with multiple variational autoencoders, thus embedding the nodes of the graph i.e., samples for the tasks) in a uniform manner while specializing their organization and usage to different tasks. With a focus on healthcare applications (tasks), including clinical topic modeling, procedure recommendation and admission-type prediction, we demonstrate that our method successfully leverages information across different tasks, boosting performance in all tasks and outperforming existing state-of-the-art approaches.

Gromov-Wasserstein Factorization Models for Graph Clustering

We propose a new nonlinear factorization model for graphs that are with topological structures, and optionally, node attributes. This model is based on a pseudometric called Gromov-Wasserstein (GW) discrepancy, which compares graphs in a relational way. It estimates observed graphs as GW barycenters constructed by a set of atoms with different weights. By minimizing the GW discrepancy between each observed graph and its GW barycenter-based estimation, we learn the atoms and their weights associated with the observed graphs. The model achieves a novel and flexible factorization mechanism under GW discrepancy, in which both the observed graphs and the learnable atoms can be unaligned and with different sizes. We design an effective approximate algorithm for learning this Gromov-Wasserstein factorization (GWF) model, unrolling loopy computations as stacked modules and computing gradients with backpropagation. The stacked modules can be with two different architectures, which correspond to the proximal point algorithm (PPA) and Bregman alternating direction method of multipliers (BADMM), respectively. Experiments show that our model obtains encouraging results on clustering graphs.