15 accepted papers
Deploying ML systems with only a few real samples makes operational metrics (such as alert rates or mean scores) highly unstable. Existing uncertainty quantification (UQ) methods fail here: frequentist intervals ignore the deployed predictive rule, Bayesian posteriors assume continual refitting, and…
Composing pretrained diffusion models provides a cost-effective mechanism to encode constraints and unlock new generative capabilities. Prior work relies on crafting compositional operators that seek to extend set-theoretic notions such as union and intersection to diffusion models, e.g., using a pr…
Persistent homology (PH) based schemes help encode information, such as cycles, and are thus increasingly being integrated with graph neural networks (GNNs) and higher order message-passing networks. Many PH based schemes in graph learning employ inclusion-based filtration mechanisms that trace a se…
Graph neural networks (GNNs) are the standard for learning on graphs, yet they have limited expressive power, often expressed in terms of the Weisfeiler-Leman (WL) hierarchy or within the framework of first-order logic. In this context, topological neural networks (TNNs) have recently emerged as a p…
We present a novel geometric perspective on the latent space of diffusion models. We first show that the standard pullback approach, utilizing the deterministic probability flow ODE decoder, is fundamentally flawed. It provably forces geodesics to decode as straight segments in data space, effective…
Diffusion models have emerged as a powerful class of generative models, capable of producing high-quality images by mapping noise to a data distribution. However, recent findings suggest that image likelihood does not align with perceptual quality: high-likelihood samples tend to be smooth, while lo…
Including intricate topological information (e.g., cycles) provably enhances the expressivity of message-passing graph neural networks (GNNs) beyond the Weisfeiler-Leman (WL) hierarchy. Consequently, Persistent Homology (PH) methods are increasingly employed for graph representation learning. In thi…
Topological descriptors have been increasingly utilized for capturing multiscale structural information in relational data. In this work, we consider various filtrations on the (box) product of graphs and the effect on their outputs on the topological descriptors - the Euler characteristic (EC) and…
The local inductive bias of message-passing graph neural networks (GNNs) hampers their ability to exploit key structural information (e.g., connectivity and cycles). Positional encoding (PE) and Persistent Homology (PH) have emerged as two promising approaches to mitigate this issue. PE schemes endo…
Several generative models with elaborate training and sampling procedures have been proposed to accelerate structure-based drug design (SBDD); however, their empirical performance turns out to be suboptimal. We seek to better understand this phenomenon from both theoretical and empirical perspective…
This work offers a novel theoretical perspective on why, despite numerous attempts, adversarial approaches to generative modeling (e.g., GANs) have not been as successful for certain generation tasks, particularly sequential tasks such as Natural Language Generation, as they have in others, such as…
Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either require artifactual dequantization or specific node/edge ordering…
Temporal graph networks (TGNs) have gained prominence as models for embedding dynamic interactions, but little is known about their theoretical underpinnings. We establish fundamental results about the representational power and limits of the two main categories of TGNs: those that aggregate tempor…
We present a hierarchical Bayesian framework for clustering with cluster-specific feature selection. We derive a simplified model, CRAFT, by analyzing the asymptotic behavior of the log posterior formulations in a nonparametric MAP-based clustering setting in this framework. CRAFT handles assorted d…
Most of the approaches for discovering visual attributes in images demand significant supervision, which is cumbersome to obtain. In this paper, we aim to discover visual attributes in a weakly supervised setting that is commonly encountered with contemporary image search engines. For instance, giv…