arXiv subjects

Siddharth Viswanath

Publications and source records attributed to Siddharth Viswanath.

13 recordsLinked to original sources

arXiv2026

BrainDyn: A Sheaf Neural ODE for Forecasting and Generating Brain Dynamics

Brain activity unfolds as coordinated patterns across regions over time, and modeling these dynamics is a central goal in computational neuroscience. Because activity is distributed over connected brain regions, it is naturally represented on a graph whose nodes are brain regions or recording electrodes and whose edges capture relationships between these nodes, with message-passing modeling regional communication. However, standard message-passing networks place every node in a single shared feature space and typically aggregate messages from neighbors by scalar summation, which does not align with neurobiological evidence of brain communication. In order to model the heterogeneous nature of the brain, we introduce BrainDyn, a graph ordinary differential equation (ODE) network built on a cellular sheaf with dynamic restriction maps, recomputed from the forecasting context window rather than fixed once, mediating region-to-region communication through learned linear transformations that drive the time evolution of neural activity. We evaluate BrainDyn on resting-state fMRI, EEG, and simulated activity from the NEST simulator. Across these modalities, we test multi-region forecasting and autoregressive generation of brain transients, and, using NEST, prediction of altered transients following controlled perturbations. BrainDyn outperforms competing models across modalities, while analysis of the learned features shows that they are expressive, interpretable, and biologically aligned.

cs.LG↗

arXiv2026

ProtScape: A molecular structure and energy-aware representation for protein conformation generation

Molecular dynamics (MD) simulations are a principled but computationally expensive approach for studying protein conformational variability, making it challenging to generate large ensembles of structures or characterize transitions between metastable conformations. AI methods for upsampling MD simulations have been developed recently but struggle due to difficulties of sampling complex, high-dimensional molecular distributions. One avenue these methods overlook is to learn a latent space where such sampling becomes easier. To address this, we introduce ProtScape, a generative geometric deep learning framework that learns structure and energy-aware representations of protein conformational landscapes from MD simulations. ProtScape represents protein conformations using an equivariant graph neural network and a multiscale deep wavelet transform that captures local geometric interactions and nonlocal collective motions. This latent representation is dual-organized: 1) by structure captured by wavelet transform layers, via reconstruction error; 2) by energy using a Laplacian energy smoothness penalty. This structured latent space enables meaningful generation and exploration of protein conformations. ProtScape supports multiple generative modes: 1) ensemble generation, which upsamples ensembles given limited MD trajectories flow matching from noise to the organized manifold of conformations, 2) minimum-energy path generation between two high-energy conformations, guided by energy using a nudged elastic band, and 3) energy-descent, which generates trajectories toward lower energies from a high-energy conformation using gradient descent, thereby hypothesizing folding or other stabilizing trajectories. Organizing a latent space by structure and energy lets one representation support ensemble sampling, minimum-energy path finding and energy-guided descent on the same conformational landscape.

cs.LG↗

arXiv2026

RhinoNet: Unsupervised Learning for Phenoscaping and Generation of High Dimensional Point Clouds

We present RhinoNet, a simplicial complex-based point cloud neural network, that creates a geometry-preserving embedding of high-dimensional point clouds. RhinoNet takes collections of datasets, also called {\em data cohorts}, and processes each dataset (point cloud) within the cohort as a simplicial complex. These simplicial complexes have datapoints as vertices and edges learned by Vietoris-Rips filtration. Using simplicial wavelets and MLP layers, RhinoNet computes a vector representation of each dataset in a latent space produced by an autoencoder. The latent space is optimized such that an optimal transport distance between pairs of point clouds is preserved between the latent representations. We apply RhinoNet to single-cell datasets collected on patients---a common source of such high-dimensional data. RhinoNet creates a patient level representation, known in biological contexts as a phenoscape. We establish that RhinoNet generates organized phenoscapes, whereas other methods such as static maps do not. Next we show that we can generate entire point clouds by sampling and decoding this phenoscape. We show two modes of generation via 1) latent flow matching and 2) geodesic interpolation in latent space, followed by a decoding back into the point cloud space. RhinoNet achieves state-of-the-art performance on single-cell and spatial data cohorts relative to tested baselines. Overall, RhinoNet lifts the concepts of representation learning and generative modeling to the point cloud or population level and defines a neural model for phenoscaping.

cs.CV↗

arXiv2026

HEIST: A Graph Foundation Model for Spatial Transcriptomics and Proteomics Data

Single-cell transcriptomics and proteomics have become a great source for data-driven insights into biology, enabling the use of advanced deep learning methods to understand cellular heterogeneity and gene expression at the single-cell level. With the advent of spatial-omics data, we have the promise of characterizing cells within their tissue context as it provides both spatial coordinates and intra-cellular transcriptional or protein counts. Proteomics offers a complementary view by directly measuring proteins, which are the primary effectors of cellular function and key therapeutic targets. However, existing models either ignore the spatial information or the complex genetic and proteomic programs within cells. Thus they cannot infer how cell internal regulation adapts to microenvironmental cues. Furthermore, these models often utilize fixed gene vocabularies, hindering their generalizability unseen genes. In this paper, we introduce HEIST, a hierarchical graph transformer foundation model for spatial transcriptomics and proteomics. HEIST models tissues as hierarchical graphs. The higher level graph is a spatial cell graph, and each cell in turn, is represented by its lower level gene co-expression network graph. HEIST achieves this by performing both intra-level and cross-level message passing to utilize the hierarchy in its embeddings and can thus generalize to novel datatypes including spatial proteomics without retraining. HEIST is pretrained on 22.3M cells from 124 tissues across 15 organs using spatially-aware contrastive and masked autoencoding objectives. Unsupervised analysis of HEIST embeddings reveals spatially informed subpopulations missed by prior models. Downstream evaluations demonstrate generalizability to proteomics data and state-of-the-art performance in clinical outcome prediction, cell type annotation, and gene imputation across multiple technologies.

q-bio.GN↗

arXiv2025

A Graph Laplacian Eigenvector-based Pre-training Method for Graph Neural Networks

The development of self-supervised graph pre-training methods is a crucial ingredient in recent efforts to design robust graph foundation models (GFMs). Structure-based pre-training methods are under-explored yet crucial for downstream applications which rely on underlying graph structure. In addition, pre-training traditional message passing GNNs to capture global and regional structure is often challenging due to the risk of oversmoothing as network depth increases. We address these gaps by proposing the Laplacian Eigenvector Learning Module (LELM), a novel pre-training module for graph neural networks (GNNs) based on predicting the low-frequency eigenvectors of the graph Laplacian. Moreover, LELM introduces a novel architecture that overcomes oversmoothing, allowing the GNN model to learn long-range interdependencies. Empirically, we show that models pre-trained via our framework outperform baseline models on downstream molecular property prediction tasks.

cs.LG↗

arXiv2025

SlepNet: Spectral Subgraph Representation Learning for Neural Dynamics

Graph neural networks have been useful in machine learning on graph-structured data, particularly for node classification and some types of graph classification tasks. However, they have had limited use in representing patterning of signals over graphs. Patterning of signals over graphs and in subgraphs carries important information in many domains including neuroscience. Neural signals are spatiotemporally patterned, high dimensional and difficult to decode. Graph signal processing and associated GCN models utilize the graph Fourier transform and are unable to efficiently represent spatially or spectrally localized signal patterning on graphs. Wavelet transforms have shown promise here, but offer non-canonical representations and cannot be tightly confined to subgraphs. Here we propose SlepNet, a novel GCN architecture that uses Slepian bases rather than graph Fourier harmonics. In SlepNet, the Slepian harmonics optimally concentrate signal energy on specifically relevant subgraphs that are automatically learned with a mask. Thus, they can produce canonical and highly resolved representations of neural activity, focusing energy of harmonics on areas of the brain which are activated. We evaluated SlepNet across three fMRI datasets, spanning cognitive and visual tasks, and two traffic dynamics datasets, comparing its performance against conventional GNNs and graph signal processing constructs. SlepNet outperforms the baselines in all datasets. Moreover, the extracted representations of signal patterns from SlepNet offers more resolution in distinguishing between similar patterns, and thus represent brain signaling transients as informative trajectories. Here we have shown that these extracted trajectory representations can be used for other downstream untrained tasks. Thus we establish that SlepNet is useful both for prediction and representation learning in spatiotemporal data.

cs.LG↗

arXiv2025

DYMAG: Rethinking Message Passing Using Dynamical-systems-based Waveforms

We present DYMAG, a graph neural network based on a novel form of message aggregation. Standard message-passing neural networks, which often aggregate local neighbors via mean-aggregation, can be regarded as convolving with a simple rectangular waveform which is non-zero only on 1-hop neighbors of every vertex. Here, we go beyond such local averaging. We will convolve the node features with more sophisticated waveforms generated using dynamics such as the heat equation, wave equation, and the Sprott model (an example of chaotic dynamics). Furthermore, we use snapshots of these dynamics at different time points to create waveforms at many effective scales. Theoretically, we show that these dynamic waveforms can capture salient information about the graph including connected components, connectivity, and cycle structures even with no features. Empirically, we test DYMAG on both real and synthetic benchmarks to establish that DYMAG outperforms baseline models on recovery of graph persistence, generating parameters of random graphs, as well as property prediction for proteins, molecules and materials. Our code is available at https://github.com/KrishnaswamyLab/DYMAG.

cs.LG↗

arXiv2025

HiPoNet: A Multi-View Simplicial Complex Network for High Dimensional Point-Cloud and Single-Cell Data

In this paper, we propose HiPoNet, an end-to-end differentiable neural network for regression, classification, and representation learning on high-dimensional point clouds. Our work is motivated by single-cell data which can have very high-dimensionality --exceeding the capabilities of existing methods for point clouds which are mostly tailored for 3D data. Moreover, modern single-cell and spatial experiments now yield entire cohorts of datasets (i.e., one data set for every patient), necessitating models that can process large, high-dimensional point-clouds at scale. Most current approaches build a single nearest-neighbor graph, discarding important geometric and topological information. In contrast, HiPoNet models the point-cloud as a set of higher-order simplicial complexes, with each particular complex being created using a reweighting of features. This method thus generates multiple constructs corresponding to different views of high-dimensional data, which in biology offers the possibility of disentangling distinct cellular processes. It then employs simplicial wavelet transforms to extract multiscale features, capturing both local and global topology from each view. We show that geometric and topological information is preserved in this framework both theoretically and empirically. We showcase the utility of HiPoNet on point-cloud level tasks, involving classification and regression of entire point-clouds in data cohorts. Experimentally, we find that HiPoNet outperforms other point-cloud and graph-based models on single-cell data. We also apply HiPoNet to spatial transcriptomics datasets using spatial coordinates as one of the views. Overall, HiPoNet offers a robust and scalable solution for high-dimensional data analysis.

cs.LG↗

arXiv2025

Geometric Scattering on Measure Spaces

The scattering transform is a multilayered, wavelet-based transform initially introduced as a model of convolutional neural networks (CNNs) that has played a foundational role in our understanding of these networks' stability and invariance properties. Subsequently, there has been widespread interest in extending the success of CNNs to data sets with non-Euclidean structure, such as graphs and manifolds, leading to the emerging field of geometric deep learning. In order to improve our understanding of the architectures used in this new field, several papers have proposed generalizations of the scattering transform for non-Euclidean data structures such as undirected graphs and compact Riemannian manifolds without boundary. In this paper, we introduce a general, unified model for geometric scattering on measure spaces. Our proposed framework includes previous work on geometric scattering as special cases but also applies to more general settings such as directed graphs, signed graphs, and manifolds with boundary. We propose a new criterion that identifies to which groups a useful representation should be invariant and show that this criterion is sufficient to guarantee that the scattering transform has desirable stability and invariance properties. Additionally, we consider finite measure spaces that are obtained from randomly sampling an unknown manifold. We propose two methods for constructing a data-driven graph on which the associated graph scattering transform approximates the scattering transform on the underlying manifold. Moreover, we use a diffusion-maps based approach to prove quantitative estimates on the rate of convergence of one of these approximations as the number of sample points tends to infinity. Lastly, we showcase the utility of our method on spherical images, directed graphs, and on high-dimensional single-cell data.

stat.ML↗

arXiv2024

Exploring the Manifold of Neural Networks Using Diffusion Geometry

Drawing motivation from the manifold hypothesis, which posits that most high-dimensional data lies on or near low-dimensional manifolds, we apply manifold learning to the space of neural networks. We learn manifolds where datapoints are neural networks by introducing a distance between the hidden layer representations of the neural networks. These distances are then fed to the non-linear dimensionality reduction algorithm PHATE to create a manifold of neural networks. We characterize this manifold using features of the representation, including class separation, hierarchical cluster structure, spectral entropy, and topological structure. Our analysis reveals that high-performing networks cluster together in the manifold, displaying consistent embedding patterns across all these features. Finally, we demonstrate the utility of this approach for guiding hyperparameter optimization and neural architecture search by sampling from the manifold.

cs.LG↗

arXiv2024

Convergence of Manifold Filter-Combine Networks

In order to better understand manifold neural networks (MNNs), we introduce Manifold Filter-Combine Networks (MFCNs). The filter-combine framework parallels the popular aggregate-combine paradigm for graph neural networks (GNNs) and naturally suggests many interesting families of MNNs which can be interpreted as the manifold analog of various popular GNNs. We then propose a method for implementing MFCNs on high-dimensional point clouds that relies on approximating the manifold by a sparse graph. We prove that our method is consistent in the sense that it converges to a continuum limit as the number of data points tends to infinity.

cs.LG↗

arXiv2024

Fractals in Africanist Music

We investigate fractal structures in African and African diasporic music, building on hypotheses of choreographer Reggie Wilson and research on fractals in African material culture by Ron Eglash.

math.HO↗

arXiv2024

The Manifold Scattering Transform for High-Dimensional Point Cloud Data

The manifold scattering transform is a deep feature extractor for data defined on a Riemannian manifold. It is one of the first examples of extending convolutional neural network-like operators to general manifolds. The initial work on this model focused primarily on its theoretical stability and invariance properties but did not provide methods for its numerical implementation except in the case of two-dimensional surfaces with predefined meshes. In this work, we present practical schemes, based on the theory of diffusion maps, for implementing the manifold scattering transform to datasets arising in naturalistic systems, such as single cell genetics, where the data is a high-dimensional point cloud modeled as lying on a low-dimensional manifold. We show that our methods are effective for signal classification and manifold classification tasks.

cs.LG↗