Real-world data with underlying structure, such as pictures of faces, are hypothesized to lie on a low-dimensional manifold. This manifold hypothesis has motivated state-of-the-art generative algorithms that learn low-dimensional data representations. Unfortunately, a popular generative model, normalizing flows, cannot take advantage of this. Normalizing flows are based on successive variable transformations that are, by design, incapable of learning lower-dimensional representations. In this paper we introduce noisy injective flows (NIF), a generalization of normalizing flows that can go across dimensions. NIF explicitly map the latent space to a learnable manifold in a high-dimensional data space using injective transformations. We further employ an additive noise model to account for deviations from the manifold and identify a stochastic inverse of the generative process. Empirically, we demonstrate that a simple application of our method to existing flow architectures can significantly improve sample quality and yield separable data embeddings.

We present a new paradigm for Neural ODE algorithms, called ODEtoODE, where time-dependent parameters of the main flow evolve according to a matrix flow on the orthogonal group O(d). This nested system of two flows, where the parameter-flow is constrained to lie on the compact manifold, provides stability and effectiveness of training and provably solves the gradient vanishing-explosion problem which is intrinsically related to training deep neural network architectures such as Neural ODEs. Consequently, it leads to better downstream models, as we show on the example of training reinforcement learning policies with evolution strategies, and in the supervised learning setting, by comparing with previous SOTA baselines. We provide strong convergence results for our proposed mechanism that are independent of the depth of the network, supporting our empirical studies. Our results show an intriguing connection between the theory of deep neural networks and the field of matrix flows on compact manifolds.

Missing data is one of the most common preprocessing problems. In this paper, we experimentally research the use of generative and non-generative models for feature reconstruction. Variational Autoencoder with Arbitrary Conditioning (VAEAC) and Generative Adversarial Imputation Network (GAIN) were researched as representatives of generative models, while the denoising autoencoder (DAE) represented non-generative models. Performance of the models is compared to traditional methods k-nearest neighbors (k-NN) and Multiple Imputation by Chained Equations (MICE). Moreover, we introduce WGAIN as the Wasserstein modification of GAIN, which turns out to be the best imputation model when the degree of missingness is less than or equal to 30%. Experiments were performed on real-world and artificial datasets with continuous features where different percentages of features, varying from 10% to 50%, were missing. Evaluation of algorithms was done by measuring the accuracy of the classification model previously trained on the uncorrupted dataset. The results show that GAIN and especially WGAIN are the best imputers regardless of the conditions. In general, they outperform or are comparative to MICE, k-NN, DAE, and VAEAC.

Graph neural networks have attracted wide attentions to enable representation learning of graph data in recent works. In complement to graph convolution operators, graph pooling is crucial for extracting hierarchical representation of graph data. However, most recent graph pooling methods still fail to efficiently exploit the geometry of graph data. In this paper, we propose a novel graph pooling strategy that leverages node proximity to improve the hierarchical representation learning of graph data with their multi-hop topology. Node proximity is obtained by harmonizing the kernel representation of topology information and node features. Implicit structure-aware kernel representation of topology information allows efficient graph pooling without explicit eigendecomposition of the graph Laplacian. Similarities of node signals are adaptively evaluated with the combination of the affine transformation and kernel trick using the Gaussian RBF function. Experimental results demonstrate that the proposed graph pooling strategy is able to achieve state-of-the-art performance on a collection of public graph classification benchmark datasets.

Normalizing flows have shown great promise for modelling flexible probability distributions in a computationally tractable way. However, whilst data is often naturally described on Riemannian manifolds such as spheres, torii, and hyperbolic spaces, most normalizing flows implicitly assume a flat geometry, making them either misspecified or ill-suited in these situations. To overcome this problem, we introduce Riemannian continuous normalizing flows, a model which admits the parametrization of flexible probability measures on smooth manifolds by defining flows as the solution to ordinary differential equations. We show that this approach can lead to substantial improvements on both synthetic and real-world data when compared to standard flows or previously introduced projected flows.

Due to their high computational efficiency on a continuous space, gradient optimization methods have shown great potential in the neural architecture search (NAS) domain. The mapping of network representation from the discrete space to a latent space is the key to discovering novel architectures, however, existing gradient-based methods fail to fully characterize the networks. In this paper, we propose an efficient NAS approach to optimize network architectures in a continuous space, where the latent space is built upon variational autoencoder (VAE) and graph neural networks (GNN). The framework jointly learns four components: the encoder, the performance predictor, the complexity predictor and the decoder in an end-to-end manner. The encoder and the decoder belong to a graph VAE, mapping architectures between continuous representations and network architectures. The predictors are two regression models, fitting the performance and computational complexity, respectively. Those predictors ensure the discovered architectures characterize both excellent performance and high computational efficiency. Extensive experiments demonstrate our framework not only generates appropriate continuous representations but also discovers powerful neural architectures.

We present a mechanism for detecting adversarial examples based on data representations taken from the hidden layers of the target network. For this purpose, we train individual autoencoders at intermediate layers of the target network. This allows us to describe the manifold of true data and, in consequence, decide whether a given example has the same characteristics as true data. It also gives us insight into the behavior of adversarial examples and their flow through the layers of a deep neural network. Experimental results show that our method outperforms the state of the art in supervised and unsupervised settings.

Despite their popularity, to date, the application of normalizing flows on categorical data stays limited. The current practice of using dequantization to map discrete data to a continuous space is inapplicable as categorical data has no intrinsic order. Instead, categorical data have complex and latent relations that must be inferred, like the synonymy between words. In this paper, we investigate Categorical Normalizing Flows, that is normalizing flows for categorical data. By casting the encoding of categorical data in continuous space as a variational inference problem, we jointly optimize the continuous representation and the model likelihood. To maintain unique decoding, we learn a partitioning of the latent space by factorizing the posterior. Meanwhile, the complex relations between the categorical variables are learned by the ensuing normalizing flow, thus maintaining a close-to exact likelihood estimate and making it possible to scale up to a large number of categories. Based on Categorical Normalizing Flows, we propose GraphCNF a permutation-invariant generative model on graphs, outperforming both one-shot and autoregressive flow-based state-of-the-art on molecule generation.

The latent space of normalizing flows must be of the same dimensionality as their output space. This constraint presents a problem if we want to learn low-dimensional, semantically meaningful representations. Recent work has provided compact representations by fitting flows constrained to manifolds, but hasn't defined a density off that manifold. In this work we consider flows with full support in data space, but with ordered latent variables. Like in PCA, the leading latent dimensions define a sequence of manifolds that lie close to the data. We note a trade-off between the flow likelihood and the quality of the ordering, depending on the parameterization of the flow.

We investigate gradient descent training of wide neural networks and the corresponding implicit bias in function space. Focusing on 1D regression, we show that the solution of training a width-$n$ shallow ReLU network is within $n^{- 1/2}$ of the function which fits the training data and whose difference from initialization has smallest 2-norm of the second derivative weighted by $1/\zeta$. The curvature penalty function $1/\zeta$ is expressed in terms of the probability distribution that is utilized to initialize the network parameters, and we compute it explicitly for various common initialization procedures. For instance, asymmetric initialization with a uniform distribution yields a constant curvature penalty, and thence the solution function is the natural cubic spline interpolation of the training data. The statement generalizes to the training trajectories, which in turn are captured by trajectories of spatially adaptive smoothing splines with decreasing regularization strength.