arXiv subjects

Guy Wolf

Publications and source records attributed to Guy Wolf.

At least 73 records · Page 4Linked to original sources

arXiv2023

Time-inhomogeneous diffusion geometry and topology

Diffusion condensation is a dynamic process that yields a sequence of multiscale data representations that aim to encode meaningful abstractions. It has proven effective for manifold learning, denoising, clustering, and visualization of high-dimensional data. Diffusion condensation is constructed as a time-inhomogeneous process where each step first computes and then applies a diffusion operator to the data. We theoretically analyze the convergence and evolution of this process from geometric, spectral, and topological perspectives. From a geometric perspective, we obtain convergence bounds based on the smallest transition probability and the radius of the data, whereas from a spectral perspective, our bounds are based on the eigenspectrum of the diffusion kernel. Our spectral results are of particular interest since most of the literature on data diffusion is focused on homogeneous processes. From a topological perspective, we show diffusion condensation generalizes centroid-based hierarchical clustering. We use this perspective to obtain a bound based on the number of data points, independent of their location. To understand the evolution of the data geometry beyond convergence, we use topological data analysis. We show that the condensation process itself defines an intrinsic condensation homology. We use this intrinsic topology as well as the ambient persistent homology of the condensation process to study how the data changes over diffusion time. We demonstrate both types of topological information in well-understood toy examples. Our work gives theoretical insights into the convergence of diffusion condensation, and shows that it provides a link between topological and geometric data analysis.

cs.LG↗

arXiv2022

Taxonomy of Benchmarks in Graph Representation Learning

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a collection of graph representation learning benchmarks, it is currently not well understood what aspects of a given model are probed by them. For example, to what extent do they test the ability of a model to leverage graph structure vs. node features? Here, we develop a principled approach to taxonomize benchmarking datasets according to a $\textit{sensitivity profile}$ that is based on how much GNN performance changes due to a collection of graph perturbations. Our data-driven analysis provides a deeper understanding of which benchmarking data characteristics are leveraged by GNNs. Consequently, our taxonomy can aid in selection and development of adequate graph benchmarks, and better informed evaluation of future GNN methods. Finally, our approach and implementation in $\texttt{GTaxoGym}$ package are extendable to multiple graph prediction task types and future datasets.

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arXiv2022

Can Hybrid Geometric Scattering Networks Help Solve the Maximum Clique Problem?

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximum clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find highly connected nodes and the other which acts as a surrogate for the constraint that the nodes form a clique. We then use this loss to train an efficient GNN architecture that outputs a vector representing the probability for each node to be part of the MC and apply a rule-based decoder to make our final prediction. The incorporation of the scattering transform alleviates the so-called oversmoothing problem that is often encountered in GNNs and would degrade the performance of our proposed setup. Our empirical results demonstrate that our method outperforms representative GNN baselines in terms of solution accuracy and inference speed as well as conventional solvers like Gurobi with limited time budgets. Furthermore, our scattering model is very parameter efficient with only $\sim$ 0.1\% of the number of parameters compared to previous GNN baseline models.

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arXiv2022

Reliability of CKA as a Similarity Measure in Deep Learning

Comparing learned neural representations in neural networks is a challenging but important problem, which has been approached in different ways. The Centered Kernel Alignment (CKA) similarity metric, particularly its linear variant, has recently become a popular approach and has been widely used to compare representations of a network's different layers, of architecturally similar networks trained differently, or of models with different architectures trained on the same data. A wide variety of conclusions about similarity and dissimilarity of these various representations have been made using CKA. In this work we present analysis that formally characterizes CKA sensitivity to a large class of simple transformations, which can naturally occur in the context of modern machine learning. This provides a concrete explanation of CKA sensitivity to outliers, which has been observed in past works, and to transformations that preserve the linear separability of the data, an important generalization attribute. We empirically investigate several weaknesses of the CKA similarity metric, demonstrating situations in which it gives unexpected or counter-intuitive results. Finally we study approaches for modifying representations to maintain functional behaviour while changing the CKA value. Our results illustrate that, in many cases, the CKA value can be easily manipulated without substantial changes to the functional behaviour of the models, and call for caution when leveraging activation alignment metrics.

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arXiv2022

Manifold Interpolating Optimal-Transport Flows for Trajectory Inference

We present a method called Manifold Interpolating Optimal-Transport Flow (MIOFlow) that learns stochastic, continuous population dynamics from static snapshot samples taken at sporadic timepoints. MIOFlow combines dynamic models, manifold learning, and optimal transport by training neural ordinary differential equations (Neural ODE) to interpolate between static population snapshots as penalized by optimal transport with manifold ground distance. Further, we ensure that the flow follows the geometry by operating in the latent space of an autoencoder that we call a geodesic autoencoder (GAE). In GAE the latent space distance between points is regularized to match a novel multiscale geodesic distance on the data manifold that we define. We show that this method is superior to normalizing flows, Schrödinger bridges and other generative models that are designed to flow from noise to data in terms of interpolating between populations. Theoretically, we link these trajectories with dynamic optimal transport. We evaluate our method on simulated data with bifurcations and merges, as well as scRNA-seq data from embryoid body differentiation, and acute myeloid leukemia treatment.

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arXiv2022

Manifold Alignment with Label Information

Multi-domain data is becoming increasingly common and presents both challenges and opportunities in the data science community. The integration of distinct data-views can be used for exploratory data analysis, and benefit downstream analysis including machine learning related tasks. With this in mind, we present a novel manifold alignment method called MALI (Manifold alignment with label information) that learns a correspondence between two distinct domains. MALI can be considered as belonging to a middle ground between the more commonly addressed semi-supervised manifold alignment problem with some known correspondences between the two domains, and the purely unsupervised case, where no known correspondences are provided. To do this, MALI learns the manifold structure in both domains via a diffusion process and then leverages discrete class labels to guide the alignment. By aligning two distinct domains, MALI recovers a pairing and a common representation that reveals related samples in both domains. Additionally, MALI can be used for the transfer learning problem known as domain adaptation. We show that MALI outperforms the current state-of-the-art manifold alignment methods across multiple datasets.

stat.ML↗

arXiv2022

Parametric Scattering Networks

The wavelet scattering transform creates geometric invariants and deformation stability. In multiple signal domains, it has been shown to yield more discriminative representations compared to other non-learned representations and to outperform learned representations in certain tasks, particularly on limited labeled data and highly structured signals. The wavelet filters used in the scattering transform are typically selected to create a tight frame via a parameterized mother wavelet. In this work, we investigate whether this standard wavelet filterbank construction is optimal. Focusing on Morlet wavelets, we propose to learn the scales, orientations, and aspect ratios of the filters to produce problem-specific parameterizations of the scattering transform. We show that our learned versions of the scattering transform yield significant performance gains in small-sample classification settings over the standard scattering transform. Moreover, our empirical results suggest that traditional filterbank constructions may not always be necessary for scattering transforms to extract effective representations.

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arXiv2022

Learnable Filters for Geometric Scattering Modules

We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables adaptive tuning of the wavelets to encourage band-pass features to emerge in learned representations. The incorporation of our LEGS-module in GNNs enables the learning of longer-range graph relations compared to many popular GNNs, which often rely on encoding graph structure via smoothness or similarity between neighbors. Further, its wavelet priors result in simplified architectures with significantly fewer learned parameters compared to competing GNNs. We demonstrate the predictive performance of LEGS-based networks on graph classification benchmarks, as well as the descriptive quality of their learned features in biochemical graph data exploration tasks. Our results show that LEGS-based networks match or outperforms popular GNNs, as well as the original geometric scattering construction, on many datasets, in particular in biochemical domains, while retaining certain mathematical properties of handcrafted (non-learned) geometric scattering.

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arXiv2022

Overcoming Oversmoothness in Graph Convolutional Networks via Hybrid Scattering Networks

Geometric deep learning has made great strides towards generalizing the design of structure-aware neural networks from traditional domains to non-Euclidean ones, giving rise to graph neural networks (GNN) that can be applied to graph-structured data arising in, e.g., social networks, biochemistry, and material science. Graph convolutional networks (GCNs) in particular, inspired by their Euclidean counterparts, have been successful in processing graph data by extracting structure-aware features. However, current GNN models are often constrained by various phenomena that limit their expressive power and ability to generalize to more complex graph datasets. Most models essentially rely on low-pass filtering of graph signals via local averaging operations, leading to oversmoothing. Moreover, to avoid severe oversmoothing, most popular GCN-style networks tend to be shallow, with narrow receptive fields, leading to underreaching. Here, we propose a hybrid GNN framework that combines traditional GCN filters with band-pass filters defined via geometric scattering. We further introduce an attention framework that allows the model to locally attend over combined information from different filters at the node level. Our theoretical results establish the complementary benefits of the scattering filters to leverage structural information from the graph, while our experiments show the benefits of our method on various learning tasks.

stat.ML↗

arXiv2022

Diffusion Transport Alignment

The integration of multimodal data presents a challenge in cases when the study of a given phenomena by different instruments or conditions generates distinct but related domains. Many existing data integration methods assume a known one-to-one correspondence between domains of the entire dataset, which may be unrealistic. Furthermore, existing manifold alignment methods are not suited for cases where the data contains domain-specific regions, i.e., there is not a counterpart for a certain portion of the data in the other domain. We propose Diffusion Transport Alignment (DTA), a semi-supervised manifold alignment method that exploits prior correspondence knowledge between only a few points to align the domains. By building a diffusion process, DTA finds a transportation plan between data measured from two heterogeneous domains with different feature spaces, which by assumption, share a similar geometrical structure coming from the same underlying data generating process. DTA can also compute a partial alignment in a data-driven fashion, resulting in accurate alignments when some data are measured in only one domain. We empirically demonstrate that DTA outperforms other methods in aligning multimodal data in this semisupervised setting. We also empirically show that the alignment obtained by DTA can improve the performance of machine learning tasks, such as domain adaptation, inter-domain feature mapping, and exploratory data analysis, while outperforming competing methods.

stat.ML↗

arXiv2022

Uncovering the Folding Landscape of RNA Secondary Structure with Deep Graph Embeddings

Biomolecular graph analysis has recently gained much attention in the emerging field of geometric deep learning. Here we focus on organizing biomolecular graphs in ways that expose meaningful relations and variations between them. We propose a geometric scattering autoencoder (GSAE) network for learning such graph embeddings. Our embedding network first extracts rich graph features using the recently proposed geometric scattering transform. Then, it leverages a semi-supervised variational autoencoder to extract a low-dimensional embedding that retains the information in these features that enable prediction of molecular properties as well as characterize graphs. We show that GSAE organizes RNA graphs both by structure and energy, accurately reflecting bistable RNA structures. Also, the model is generative and can sample new folding trajectories.

cs.LG↗

arXiv2022

Data-Driven Learning of Geometric Scattering Networks

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arXiv2022

Embedding Signals on Knowledge Graphs with Unbalanced Diffusion Earth Mover's Distance

In modern relational machine learning it is common to encounter large graphs that arise via interactions or similarities between observations in many domains. Further, in many cases the target entities for analysis are actually signals on such graphs. We propose to compare and organize such datasets of graph signals by using an earth mover's distance (EMD) with a geodesic cost over the underlying graph. Typically, EMD is computed by optimizing over the cost of transporting one probability distribution to another over an underlying metric space. However, this is inefficient when computing the EMD between many signals. Here, we propose an unbalanced graph EMD that efficiently embeds the unbalanced EMD on an underlying graph into an $L^1$ space, whose metric we call unbalanced diffusion earth mover's distance (UDEMD). Next, we show how this gives distances between graph signals that are robust to noise. Finally, we apply this to organizing patients based on clinical notes, embedding cells modeled as signals on a gene graph, and organizing genes modeled as signals over a large cell graph. In each case, we show that UDEMD-based embeddings find accurate distances that are highly efficient compared to other methods.

cs.LG↗

arXiv2022

Multimodal Data Visualization and Denoising with Integrated Diffusion

We propose a method called integrated diffusion for combining multimodal datasets, or data gathered via several different measurements on the same system, to create a joint data diffusion operator. As real world data suffers from both local and global noise, we introduce mechanisms to optimally calculate a diffusion operator that reflects the combined information from both modalities. We show the utility of this joint operator in data denoising, visualization and clustering, performing better than other methods to integrate and analyze multimodal data. We apply our method to multi-omic data generated from blood cells, measuring both gene expression and chromatin accessibility. Our approach better visualizes the geometry of the joint data, captures known cross-modality associations and identifies known cellular populations. More generally, integrated diffusion is broadly applicable to multimodal datasets generated in many medical and biological systems.

cs.LG↗

arXiv2022

Exploring the Geometry and Topology of Neural Network Loss Landscapes

Recent work has established clear links between the generalization performance of trained neural networks and the geometry of their loss landscape near the local minima to which they converge. This suggests that qualitative and quantitative examination of the loss landscape geometry could yield insights about neural network generalization performance during training. To this end, researchers have proposed visualizing the loss landscape through the use of simple dimensionality reduction techniques. However, such visualization methods have been limited by their linear nature and only capture features in one or two dimensions, thus restricting sampling of the loss landscape to lines or planes. Here, we expand and improve upon these in three ways. First, we present a novel "jump and retrain" procedure for sampling relevant portions of the loss landscape. We show that the resulting sampled data holds more meaningful information about the network's ability to generalize. Next, we show that non-linear dimensionality reduction of the jump and retrain trajectories via PHATE, a trajectory and manifold-preserving method, allows us to visualize differences between networks that are generalizing well vs poorly. Finally, we combine PHATE trajectories with a computational homology characterization to quantify trajectory differences.

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arXiv2022

Geometric Scattering Attention Networks

Geometric scattering has recently gained recognition in graph representation learning, and recent work has shown that integrating scattering features in graph convolution networks (GCNs) can alleviate the typical oversmoothing of features in node representation learning. However, scattering often relies on handcrafted design, requiring careful selection of frequency bands via a cascade of wavelet transforms, as well as an effective weight sharing scheme to combine low- and band-pass information. Here, we introduce a new attention-based architecture to produce adaptive task-driven node representations by implicitly learning node-wise weights for combining multiple scattering and GCN channels in the network. We show the resulting geometric scattering attention network (GSAN) outperforms previous networks in semi-supervised node classification, while also enabling a spectral study of extracted information by examining node-wise attention weights.

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arXiv2022

Scattering GCN: Overcoming Oversmoothness in Graph Convolutional Networks

Graph convolutional networks (GCNs) have shown promising results in processing graph data by extracting structure-aware features. This gave rise to extensive work in geometric deep learning, focusing on designing network architectures that ensure neuron activations conform to regularity patterns within the input graph. However, in most cases the graph structure is only accounted for by considering the similarity of activations between adjacent nodes, which limits the capabilities of such methods to discriminate between nodes in a graph. Here, we propose to augment conventional GCNs with geometric scattering transforms and residual convolutions. The former enables band-pass filtering of graph signals, thus alleviating the so-called oversmoothing often encountered in GCNs, while the latter is introduced to clear the resulting features of high-frequency noise. We establish the advantages of the presented Scattering GCN with both theoretical results establishing the complementary benefits of scattering and GCN features, as well as experimental results showing the benefits of our method compared to leading graph neural networks for semi-supervised node classification, including the recently proposed GAT network that typically alleviates oversmoothing using graph attention mechanisms.

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arXiv2021

Learning shared neural manifolds from multi-subject FMRI data

Functional magnetic resonance imaging (fMRI) is a notoriously noisy measurement of brain activity because of the large variations between individuals, signals marred by environmental differences during collection, and spatiotemporal averaging required by the measurement resolution. In addition, the data is extremely high dimensional, with the space of the activity typically having much lower intrinsic dimension. In order to understand the connection between stimuli of interest and brain activity, and analyze differences and commonalities between subjects, it becomes important to learn a meaningful embedding of the data that denoises, and reveals its intrinsic structure. Specifically, we assume that while noise varies significantly between individuals, true responses to stimuli will share common, low-dimensional features between subjects which are jointly discoverable. Similar approaches have been exploited previously but they have mainly used linear methods such as PCA and shared response modeling (SRM). In contrast, we propose a neural network called MRMD-AE (manifold-regularized multiple decoder, autoencoder), that learns a common embedding from multiple subjects in an experiment while retaining the ability to decode to individual raw fMRI signals. We show that our learned common space represents an extensible manifold (where new points not seen during training can be mapped), improves the classification accuracy of stimulus features of unseen timepoints, as well as improves cross-subject translation of fMRI signals. We believe this framework can be used for many downstream applications such as guided brain-computer interface (BCI) training in the future.

q-bio.NC↗