A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Proposes a 2-WL-based graph convolution for improved graph classification.
Improved GNN simulation of WL test with exponentially lower complexity.
Explains differences between WL and folklore-WL formulations in graph neural networks.
Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from informationbottlenecks because they only pass information from a graph node to its d…
A new GNN model SPIN achieves state-of-the-art performance on diverse real-world datasets.
Improved molecular property prediction using WL embedding in GNNs.
Most state-of-the-art graph kernels only take local graph properties into account, i.e., the kernel is computed with regard to properties of the neighborhood of vertices or other small substructures. On the other hand, kernels that do take global graph propertiesinto account may not scale well to large graph databases.…
Paper explores how GNNs can learn graph biconnectivity, finding ESAN is the only known expressive framework.
Graph Neural Networks outperform the Weisfeiler-Lehman algorithm in representation power.
This paper improves GNNs' generalization by adding a Low-Rank Global Attention module.
Bayesian optimisation with graph kernels improves neural architecture search and provides interpretability.
Enhances GNNs by capturing node relationships, outperforming 2-WL test.
This work generalizes graph neural networks (GNNs) beyond those based on the Weisfeiler-Lehman (WL) algorithm, graph Laplacians, and diffusions. Our approach, denoted Relational Pooling (RP), draws from the theory of finite partial exchangeability to provide a framework with maximal representation power for graphs. RP …
Enhanced GNN with expanded attention window and partially random embeddings.
New framework extends graph neural networks by improving expressiveness and space efficiency.
Improves hypergraph link prediction by breaking symmetry.
Kernels for structured data are commonly obtained by decomposing objects into their parts and adding up the similarities between all pairs of parts measured by a base kernel. Assignment kernels are based on an optimal bijection between the parts and have proven to be an effective alternative to the established convolut…
Graph neural networks fail to distinguish certain 3D atom configurations.
TOGL adds topological info to GNNs, improving graph and node classification.
Most graph kernels are an instance of the class of -Convolution kernels, which measure the similarity of objects by comparing their substructures. Despite their empirical success, most graph kernels use a naive aggregation of the final set of substructures, usually a sum or average, thereby potentially dis…
The success of kernel methods has initiated the design of novel positive semidefinite functions, in particular for structured data. A leading design paradigm for this is the convolution kernel, which decomposes structured objects into their parts and sums over all pairs of parts. Assignment kernels, in contrast, are ob…
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers from coverage and eff…
Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to compare different architectures and how to construct GNNs systematically. Here, we p…
Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are indistinguishable by the 1-WL test (Morris et al. 2018; Xu et al. 2019). Unfortunately, many s…
Study extends GNN VC dimension bounds to Pfaffian activation functions.
New kernel speeds up graph regression in physics.
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been pro…
We study the effect of structural variation in graph data on the predictive performance of graph kernels. To this end, we introduce a novel, noise-robust adaptation of the GraphHopper kernel and validate it on benchmark data, obtaining modestly improved predictive performance on a range of datasets. Next, we investigat…
The ability of a graph neural network (GNN) to leverage both the graph topology and graph labels is fundamental to building discriminative node and graph embeddings. Building on previous work, we theoretically show that edGNN, our model for directed labeled graphs, is as powerful as the Weisfeiler-Lehman algorithm for …
Paper compares GCNs and MPNNs, finding GCNs are one step ahead of WL algorithm.
We propose an algorithm for deep learning on networks and graphs. It relies on the notion that many graph algorithms, such as PageRank, Weisfeiler-Lehman, or Message Passing can be expressed as iterative vertex updates. Unlike previous methods which rely on the ingenuity of the designer, Deep Graphs are adaptive to the…
Graph Neural Networks struggle on random graphs without node identifiers.
DE improves GNNs by distinguishing graph substructures, enhancing accuracy.
While state-of-the-art kernels for graphs with discrete labels scale well to graphs with thousands of nodes, the few existing kernels for graphs with continuous attributes, unfortunately, do not scale well. To overcome this limitation, we present hash graph kernels, a general framework to derive kernels for graphs with…
Graph data widely exist in many high-impact applications. Inspired by the success of deep learning in grid-structured data, graph neural network models have been proposed to learn powerful node-level or graph-level representation. However, most of the existing graph neural networks suffer from the following limitations…
Graph neural networks struggle with counting certain substructures in graphs.
In this paper, we develop a novel Backtrackless Aligned-Spatial Graph Convolutional Network (BASGCN) model to learn effective features for graph classification. Our idea is to transform arbitrary-sized graphs into fixed-sized backtrackless aligned grid structures and define a new spatial graph convolution operation ass…
New walk extraction strategies improve node embeddings in KGs.
Enhances GNNs to better capture local graph structures.
Can neural networks learn to compare graphs without feature engineering? In this paper, we show that it is possible to learn representations for graph similarity with neither domain knowledge nor supervision (i.e.\ feature engineering or labeled graphs). We propose Deep Divergence Graph Kernels, an unsupervised method …
Given a graph where every node has certain attributes associated with it and some nodes have labels associated with them, Collective Classification (CC) is the task of assigning labels to every unlabeled node using information from the node as well as its neighbors. It is often the case that a node is not only influenc…
Many methods for automated software test generation, including some that explicitly use machine learning (and some that use ML more broadly conceived) derive new tests from existing tests (often referred to as seeds). Often, the seed tests from which new tests are derived are manually constructed, or at least simpler t…
A family of maximum mean discrepancy (MMD) kernel two-sample tests is introduced. Members of the test family are called Block-tests or B-tests, since the test statistic is an average over MMDs computed on subsets of the samples. The choice of block size allows control over the tradeoff between test power and computatio…
USP test improves on Pearson's chi-squared and -test for independence.
E-C2ST uses E-values for high-dimensional data two-sample tests.
This paper provides a comprehensive survey of Machine Learning Testing (ML testing) research. It covers 144 papers on testing properties (e.g., correctness, robustness, and fairness), testing components (e.g., the data, learning program, and framework), testing workflow (e.g., test generation and test evaluation), and …
Cheap permutation tests speed up distribution testing without sacrificing accuracy.
DRIFT uses RL to automate functional software testing efficiently.