Generative Modeling of Graphs via Joint Diffusion of Node and Edge Attributes

Graph generation is integral to various engineering and scientific disciplines. Nevertheless, existing methodologies tend to overlook the generation of edge attributes. However, we identify critical applications where edge attributes are essential, making prior methods potentially unsuitable in such contexts. Moreover, while trivial adaptations are available, empirical investigations reveal their limited efficacy as they do not properly model the interplay among graph components. To address this, we propose a joint score-based model of nodes and edges for graph generation that considers all graph components. Our approach offers two key novelties: (i) node and edge attributes are combined in an attention module that generates samples based on the two ingredients; and (ii) node, edge and adjacency information are mutually dependent during the graph diffusion process. We evaluate our method on challenging benchmarks involving real-world and synthetic datasets in which edge features are crucial. Additionally, we introduce a new synthetic dataset that incorporates edge values. Furthermore, we propose a novel application that greatly benefits from the method due to its nature: the generation of traffic scenes represented as graphs. Our method outperforms other graph generation methods, demonstrating a significant advantage in edge-related measures.

Generative Modeling of Regular and Irregular Time Series Data via Koopman VAEs

Generating realistic time series data is important for many engineering and scientific applications. Existing work tackles this problem using generative adversarial networks (GANs). However, GANs are often unstable during training, and they can suffer from mode collapse. While variational autoencoders (VAEs) are known to be more robust to these issues, they are (surprisingly) less often considered for time series generation. In this work, we introduce Koopman VAE (KVAE), a new generative framework that is based on a novel design for the model prior, and that can be optimized for either regular and irregular training data. Inspired by Koopman theory, we represent the latent conditional prior dynamics using a linear map. Our approach enhances generative modeling with two desired features: (i) incorporating domain knowledge can be achieved by leverageing spectral tools that prescribe constraints on the eigenvalues of the linear map; and (ii) studying the qualitative behavior and stablity of the system can be performed using tools from dynamical systems theory. Our results show that KVAE outperforms state-of-the-art GAN and VAE methods across several challenging synthetic and real-world time series generation benchmarks. Whether trained on regular or irregular data, KVAE generates time series that improve both discriminative and predictive metrics. We also present visual evidence suggesting that KVAE learns probability density functions that better approximate empirical ground truth distributions.

Sample and Predict Your Latent: Modality-free Sequential Disentanglement via Contrastive Estimation

Unsupervised disentanglement is a long-standing challenge in representation learning. Recently, self-supervised techniques achieved impressive results in the sequential setting, where data is time-dependent. However, the latter methods employ modality-based data augmentations and random sampling or solve auxiliary tasks. In this work, we propose to avoid that by generating, sampling, and comparing empirical distributions from the underlying variational model. Unlike existing work, we introduce a self-supervised sequential disentanglement framework based on contrastive estimation with no external signals, while using common batch sizes and samples from the latent space itself. In practice, we propose a unified, efficient, and easy-to-code sampling strategy for semantically similar and dissimilar views of the data. We evaluate our approach on video, audio, and time series benchmarks. Our method presents state-of-the-art results in comparison to existing techniques. The code is available at https://github.com/azencot-group/SPYL.

Multifactor Sequential Disentanglement via Structured Koopman Autoencoders

Disentangling complex data to its latent factors of variation is a fundamental task in representation learning. Existing work on sequential disentanglement mostly provides two factor representations, i.e., it separates the data to time-varying and time-invariant factors. In contrast, we consider multifactor disentanglement in which multiple (more than two) semantic disentangled components are generated. Key to our approach is a strong inductive bias where we assume that the underlying dynamics can be represented linearly in the latent space. Under this assumption, it becomes natural to exploit the recently introduced Koopman autoencoder models. However, disentangled representations are not guaranteed in Koopman approaches, and thus we propose a novel spectral loss term which leads to structured Koopman matrices and disentanglement. Overall, we propose a simple and easy to code new deep model that is fully unsupervised and it supports multifactor disentanglement. We showcase new disentangling abilities such as swapping of individual static factors between characters, and an incremental swap of disentangled factors from the source to the target. Moreover, we evaluate our method extensively on two factor standard benchmark tasks where we significantly improve over competing unsupervised approaches, and we perform competitively in comparison to weakly- and self-supervised state-of-the-art approaches. The code is available at https://github.com/azencot-group/SKD.

Eigenvalue initialisation and regularisation for Koopman autoencoders

Regularising the parameter matrices of neural networks is ubiquitous in training deep models. Typical regularisation approaches suggest initialising weights using small random values, and to penalise weights to promote sparsity. However, these widely used techniques may be less effective in certain scenarios. Here, we study the Koopman autoencoder model which includes an encoder, a Koopman operator layer, and a decoder. These models have been designed and dedicated to tackle physics-related problems with interpretable dynamics and an ability to incorporate physics-related constraints. However, the majority of existing work employs standard regularisation practices. In our work, we take a step toward augmenting Koopman autoencoders with initialisation and penalty schemes tailored for physics-related settings. Specifically, we propose the "eigeninit" initialisation scheme that samples initial Koopman operators from specific eigenvalue distributions. In addition, we suggest the "eigenloss" penalty scheme that penalises the eigenvalues of the Koopman operator during training. We demonstrate the utility of these schemes on two synthetic data sets: a driven pendulum and flow past a cylinder; and two real-world problems: ocean surface temperatures and cyclone wind fields. We find on these datasets that eigenloss and eigeninit improves the convergence rate by up to a factor of 5, and that they reduce the cumulative long-term prediction error by up to a factor of 3. Such a finding points to the utility of incorporating similar schemes as an inductive bias in other physics-related deep learning approaches.

A Koopman Approach to Understanding Sequence Neural Models

We introduce a new approach to understanding trained sequence neural models: the Koopman Analysis of Neural Networks (KANN) method. Motivated by the relation between time-series models and self-maps, we compute approximate Koopman operators that encode well the latent dynamics. Unlike other existing methods whose applicability is limited, our framework is global, and it has only weak constraints over the inputs. Moreover, the Koopman operator is linear, and it is related to a rich mathematical theory. Thus, we can use tools and insights from linear analysis and Koopman Theory in our study. For instance, we show that the operator eigendecomposition is instrumental in exploring the dominant features of the network. Our results extend across tasks and architectures as we demonstrate for the copy problem, and ECG classification and sentiment analysis tasks.

A Differential Geometry Perspective on Orthogonal Recurrent Models

Recently, orthogonal recurrent neural networks (RNNs) have emerged as state-of-the-art models for learning long-term dependencies. This class of models mitigates the exploding and vanishing gradients problem by design. In this work, we employ tools and insights from differential geometry to offer a novel perspective on orthogonal RNNs. We show that orthogonal RNNs may be viewed as optimizing in the space of divergence-free vector fields. Specifically, based on a well-known result in differential geometry that relates vector fields and linear operators, we prove that every divergence-free vector field is related to a skew-symmetric matrix. Motivated by this observation, we study a new recurrent model, which spans the entire space of vector fields. Our method parameterizes vector fields via the directional derivatives of scalar functions. This requires the construction of latent inner product, gradient, and divergence operators. In comparison to state-of-the-art orthogonal RNNs, our approach achieves comparable or better results on a variety of benchmark tasks.

Lipschitz Recurrent Neural Networks

Differential equations are a natural choice for modeling recurrent neural networks because they can be viewed as dynamical systems with a driving input. In this work, we propose a recurrent unit that describes the hidden state's evolution with two parts: a well-understood linear component plus a Lipschitz nonlinearity. This particular functional form simplifies stability analysis, which enables us to provide an asymptotic stability guarantee. Further, we demonstrate that Lipschitz recurrent units are more robust with respect to perturbations. We evaluate our approach on a range of benchmark tasks, and we show it outperforms existing recurrent units.

Forecasting Sequential Data using Consistent Koopman Autoencoders

Recurrent neural networks are widely used on time series data, yet such models often ignore the underlying physical structures in such sequences. A new class of physically-based methods related to Koopman theory has been introduced, offering an alternative for processing nonlinear dynamical systems. In this work, we propose a novel Consistent Koopman Autoencoder model which, unlike the majority of existing work, leverages the forward and backward dynamics. Key to our approach is a new analysis that unravels the interplay between consistent dynamics and their associated Koopman operators. Our network is interpretable from a physical viewpoint and its computational requirements are comparable to other baselines. We evaluate our method on a wide range of high-dimensional and short-term dependent problems. The datasets include nonlinear oscillators, sea surface temperature data, and fluid flows on a curved domain. The results show that our model yields accurate estimates for significant prediction horizons, while being robust to noise.