31 accepted papers
Conditioning unconditional diffusion models typically requires either retraining with conditional inputs or per-step gradient computations (e.g., classifier-based guidance), both of which incur substantial computational overhead. We present a general recipe for efficiently steering unconditional dif…
Diffusion models generate high-quality samples but can also memorize training data, raising serious privacy concerns. Understanding the mechanisms governing when memorization versus generalization occurs remains an active area of research. In particular, it is unclear where along the noise schedule …
In recent years, there has been growing interest in understanding neural architectures' ability to learn to execute discrete algorithms, a line of work often referred to as neural algorithmic reasoning. The goal is to integrate algorithmic reasoning capabilities into larger neural pipelines. Many su…
The ability to acquire high-resolution, large-scale geospatial data at an unprecedented using LiDAR and other related technologies has intensified the need for scalable algorithms for terrain analysis, including *shortest-path-distance* (SPD) queries on large-scale terrain digital elevation models (…
Continuously extending combinatorial optimization objectives is a powerful technique commonly applied to the optimization of set functions. However, few such methods exist for extending functions on permutations, despite the fact that many combinatorial optimization problems, such as the quadratic a…
Neural networks offer a promising data-driven approach to tackle computationally challenging optimization problems. In this work, we introduce neural approximation frameworks for a family of geometric "extent measure" problems, including shape-fitting descriptors (e.g. minimum enclosing ball or ann…
Flow matching (FM) models extend ODE sampler based diffusion models into a general framework, significantly reducing sampling steps through learned vector fields. However, the theoretical understanding of FM models, particularly how their sample trajectories interact with underlying data geometry, r…
Diffusion models transform random noise into images of remarkable fidelity, yet the structure of this noise-to-image map remains largely unexplored. We investigate this relationship using patch-wise Principal Component Analysis (PCA) and empirically demonstrate that low-frequency components of the i…
The distinguishing power of graph transformers is tied to the choice of *positional encoding*: features used to augment the base transformer with information about the graph. There are two primary types of positional encoding: *absolute positional encodings (APEs)* and *relative positional encodings…
The run-time for optimization tools used in chip design has grown with the complexity of designs to the point where it can take several days to go through one design cycle which has become a bottleneck. Designers want fast tools that can quickly give feedback on a design. Using the input and output…
Optimal transport provides a metric which quantifies the dissimilarity between probability measures. For measures supported in discrete metric spaces, finding the optimal transport distance has cubic time complexity in the size of the space. However, measures supported on trees admit a closed-form o…
Recent years have witnessed rapid advances in the use of neural networks to solve combinatorial optimization problems. Nevertheless, designing the "right" neural model that can effectively handle a given optimization problem can be challenging, and often there is no theoretical understanding or just…
Graph transformers have recently received significant attention in graph learning, partly due to their ability to capture more global interaction via self-attention. Nevertheless, while higher-order graph neural networks have been reasonably well studied, the exploration of extending graph transform…
Topological deep learning (TDL) is a rapidly evolving field that uses topological features to understand and design deep learning models. This paper posits that TDL is the new frontier for relational learning. TDL may complement graph representation learning and geometric deep learning by incorporat…
Graphons are general and powerful models for generating graphs of varying size. In this paper, we propose to directly model graphons using neural networks, obtaining Implicit Graphon Neural Representation (IGNR). Existing work in modeling and reconstructing graphons often approximates a target graph…
Learning distance functions between complex objects, such as the Wasserstein distance to compare point sets, is a common goal in machine learning applications. However, functions on such complex objects (e.g., point sets and graphs) are often required to be invariant to a wide variety of group actio…
Graph Transformer (GT) recently has emerged as a new paradigm of graph learning algorithms, outperforming the previously popular Message Passing Neural Network (MPNN) on multiple benchmarks. Previous work shows that with proper position embedding, GT can approximate MPNN arbitrarily well, implying t…
The hyperbolic space is widely used for representing hierarchical datasets due to its ability to embed trees with small distortion. However, this property comes at a price of numerical instability such that training hyperbolic learning models will sometimes lead to catastrophic NaN problems, encount…
Message passing graph neural networks (GNNs) are a popular learning architectures for graph-structured data. However, one problem GNNs experience is oversquashing, where a GNN has difficulty sending information between distant nodes. Understanding and mitigating oversquashing has recently received s…
Although theoretical properties such as expressive power and over-smoothing of graph neural networks (GNN) have been extensively studied recently, its convergence property is a relatively new direction. In this paper, we investigate the convergence of one powerful GNN, Invariant Graph Network (IGN)…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and therefore drastically accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (F…
Topological features based on persistent homology capture high-order structural information so as to augment graph neural network methods. However, computing extended persistent homology summaries remains slow for large and dense graphs and can be a serious bottleneck for the learning pipeline. Insp…
The Weisfeiler-Lehman (WL) test is a classical procedure for graph isomorphism testing. The WL test has also been widely used both for designing graph kernels and for analyzing graph neural networks. In this paper, we propose the Weisfeiler-Lehman (WL) distance, a notion of distance between labeled…
As large scale-graphs become increasingly more prevalent, it poses significant computational challenges to process, extract and analyze large graph data. Graph coarsening is one popular technique to reduce the size of a graph while maintaining essential properties. Despite rich graph coarsening lite…
Recent years have witnessed a surge of approaches to use neural networks to help tackle combinatorial optimization problems, including graph optimization problems. However, theoretical understanding of such approaches remains limited. In this paper, we consider the geometric setting, where graphs ar…
In the segmentation of fine-scale structures from natural and biomedical images, per-pixel accuracy is not the only metric of concern. Topological correctness, such as vessel connectivity and membrane closure, is crucial for downstream analysis tasks. In this paper, we propose a new approach to trai…
Local structural information can increase the adaptability of graph convolutional networks to large graphs with heterogeneous topology. Existing methods only use relatively simplistic topological information, such as node degrees.We present a novel approach leveraging advanced topological informatio…
Regularization plays a crucial role in supervised learning. Most existing methods enforce a global regularization in a structure agnostic manner. In this paper, we initiate a new direction and propose to enforce the structural simplicity of the classification boundary by regularizing over its topolo…
Recently a new feature representation and data analysis methodology based on a topological tool called persistent homology (and its persistence diagram summary) has gained much momentum. A series of methods have been developed to map a persistence diagram to a vector representation so as to facilita…
Clustering data with both continuous and discrete attributes is a challenging task. Existing methods lack a principled probabilistic formulation. In this paper, we propose a clustering method based on a tree-structured graphical model to describe the generation process of mixed-type data. Our tree-s…
In this work we develop a theory of hierarchical clustering for graphs. Our modelling assumption is that graphs are sampled from a graphon, which is a powerful and general model for generating graphs and analyzing large networks. Graphons are a far richer class of graph models than stochastic bloc…