Graph machine learning lacks a balanced theory, focusing on expressive power and optimization.
problem Insufficient theoretical understanding of GNNs' generalization behavior.
method Develop a balanced theory focusing on expressive power, generalization, and optimization.
result Theoretical advancements need to align with practical success in graph machine learning.
Weisfeiler and Leman enhance graph learning for machine learning tasks.
problem Learning from graph data in machine learning.
method Weisfeiler and Leman algorithm applied to graph and node representation learning.
result The algorithm improves graph and node representation learning in machine learning.
Graph Laplacians and machine learning predict properties of finite graphs.
problem Understanding properties of finite graphs using spectral and topological methods.
method Combining graph Laplacians, spectral inequalities, machine learning, and topological data analysis.
result Neural networks can accurately predict graph properties like Ricci-flatness and spectral gaps.
DeepGG generates graph distributions for drug discovery and molecular design.
problem Learning graph distributions for various applications.
method Improved deep graph generator based on deep state machines with graph and node embeddings.
result The state machine design favors specific graph distributions.
A new GNM model outperforms MLP for tabular data.
problem Learning with tabular data.
method Proposes Graph Neural Machine (GNM) replacing MLP's graph representation with a nearly complete graph and using synchronous message passing.
result GNM outperforms MLP in classification and regression tasks.
The recent proliferation of publicly available graph-structured data has sparked an interest in machine learning algorithms for graph data. Since most traditional machine learning algorithms assume data to be tabular, embedding algorithms for mapping graph data to real-valued vector spaces has become an active area of …
Graph signal processing improves machine learning for network data.
problem Handling structured data on graphs in machine learning.
method Graph filters and transforms for efficient data processing.
result Enhanced model interpretability and improved efficiency.
In this article, we improve extreme learning machines for regression tasks using a graph signal processing based regularization. We assume that the target signal for prediction or regression is a graph signal. With this assumption, we use the regularization to enforce that the output of an extreme learning machine is s…
WEGL embeds graphs in a vector space for faster machine learning.
problem Efficiently embedding graphs for machine learning tasks.
method Wasserstein distance for node embedding similarity, Monge maps for graph representation.
result State-of-the-art classification performance with superior computational efficiency.
Surveying machine learning for solving graph optimization problems.
problem Solving combinatorial optimization problems on graphs requires algorithmic engineering.
method Surveying machine learning approaches for graph optimization.
result Machine learning offers new ways to solve graph optimization problems.
Researchers create benchmarks to compare graph inference methods.
problem Comparing graph inference methods is difficult due to varying downstream tasks.
method Developed benchmarks for various graph tasks.
result Contrasted prominent graph inference techniques.
Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications …
The paper introduces a sampling theory for graphons with a Poincaré inequality and proves consistency.
problem Sampling on large graphs is challenging due to their non-Euclidean nature.
method The paper introduces a signal sampling theory for graphons, proving a Poincaré inequality and showing consistency.
result Unique sampling sets for graphon signals are consistent across graph sequences.
GraphEraser improves unlearning efficiency for graph data.
problem Improving unlearning efficiency for graph data.
method Two novel graph partition algorithms and a learning-based aggregation method.
result Achieves up to 35.94× unlearning time improvement on large datasets.
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make data-d…
New equivariant filters improve graph classification.
problem Designing deep learning models for graph symmetries.
method Nonlinear spectral filters (NLSFs) that are equivariant to graph functional shifts.
result NLSFs outperform existing spectral GNNs in graph classification.
We develop computationally efficient Riemannian manifolds for graph embeddings.
problem Challenging to maintain computational tractability in non-Euclidean graph embeddings.
method Explore computationally efficient matrix manifolds for graph embeddings.
result Consistent improvements over Euclidean geometry and outperforming hyperbolic and elliptical embeddings.
Karate Club simplifies graph mining for unsupervised learning.
problem Efficient unsupervised learning on graphs.
method API-oriented Python framework combining 30+ algorithms.
result Karate Club outperforms in learning performance and speed.
FastMap-D embeds directed graphs using potential fields.
problem Embedding directed graphs in Euclidean space.
method Generalization of FastMap to handle directed graphs using a potential field and machine learning.
result FastMap-D outperforms other approaches in embedding directed graphs.
TrialGraph uses graph machine learning to improve clinical trial design and predict side effects.
problem Complexity and cost in clinical trials hinder drug development.
method Curated clinical trial data set converted to graph-structured formats, applied graph machine learning algorithms.
result MetaPath2Vec algorithm performed exceptionally well, improving prediction accuracy.
TF-GNN simplifies graph neural networks in TensorFlow.
problem Handling rich heterogeneous graph data in machine learning.
method A scalable library with a Keras message passing API.
result Enables low-code solutions for broader developers.
AutoBayes automates Bayesian graph exploration for robust machine learning.
problem Learning representations invariant to nuisance variations in machine learning.
method Automated Bayesian inference framework exploring different graphical models.
result Significant performance improvement with nuisance-invariant machine learning pipelines.
OGB provides diverse graph datasets for robust ML research.
problem Challenges in scalable and robust graph machine learning.
method Unified evaluation protocol, diverse datasets, and automated pipeline.
result Significant scalability and generalization challenges identified.
Paper uses bipartite graph to forecast cross-market returns, revealing asymmetry.
problem Cross-market return predictability and asymmetry between U.S. and Chinese markets.
method Directed bipartite graph capturing time-ordered linkages, hypothesis testing for edge selection, regularized and ensemble machine learning models.
result U.S. returns predict Chinese intraday returns, but not vice versa, revealing asymmetry.
GLAMOUR learns from macromolecules, overcoming diversity challenges.
problem Challenges in machine learning with macromolecules due to their vast diversity.
method Developed GLAMOUR, a framework for chemistry-informed graph representation of macromolecules.
result Quantifies structural similarity and enables supervised learning for macromolecules.
Graph Laplacians adapt to different manifold dimensions, while Dirichlet energies converge to a tensorized Dirichlet energy.
problem Understanding machine learning methods for data with varying intrinsic dimensions.
method Γ-convergence of graph Dirichlet energies and spectral convergence of graph Laplacians on intersecting manifolds of varying dimensions.
result Normalized Dirichlet energy converges to a tensorized Dirichlet energy that adapts to all dimensions simultaneously.
Graph neural networks improve predictions on graph data.
problem Complex non-Euclidean graph data limits traditional machine learning methods.
method Graph neural networks for node-level predictions.
result Improved handling of large-scale and time-dynamic graphs.
Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the mac…
We propose methods for distributed graph-based multi-task learning that are based on weighted averaging of messages from other machines. Uniform averaging or diminishing stepsize in these methods would yield consensus (single task) learning. We show how simply skewing the averaging weights or controlling the stepsize a…
Feature networks link ML features via graph structure for enhanced learning.
problem Enhancing feature expressiveness and learning efficiency in machine learning.
method Graph representation of feature vectors, leveraging Fourier and functional analysis.
result Feature networks enable novel, complex feature dependencies.
GraphBench creates a unified benchmark for graph learning tasks.
problem Fragmented benchmarking practices and inconsistent evaluation protocols in graph learning.
method Developed a comprehensive benchmark suite with standardized evaluation protocols.
result Established principled baselines for future research in graph learning.
Learning meaningful graphs from data plays important roles in many data mining and machine learning tasks, such as data representation and analysis, dimension reduction, data clustering, and visualization, etc. In this work, for the first time, we present a highly-scalable spectral approach (GRASPEL) for learning large…
Graphs predict reaction conditions for organic chemistry.
problem Predicting specific reaction conditions in organic chemistry.
method Graph Neural Networks (GNNs) for modeling reaction graphs.
result GNNs can identify specific graph features affecting reaction conditions.
End-to-end graph SVM with graph convolutions and RKHS.
problem Graph classification with complex feature spaces.
method End-to-end training of graph convolutions, kernel function, and SVM parameters.
result Outperforms existing deep learning models on graph classification tasks.
Financial transactions can be considered edges in a heterogeneous graph between entities sending money and entities receiving money. For financial institutions, such a graph is likely large (with millions or billions of edges) while also sparsely connected. It becomes challenging to apply machine learning to such large…
New graph foundation models respect symmetries for broader applicability.
problem Tailored graph machine learning architectures limit broader applicability.
method Investigates symmetries for label and feature permutations, proving network universal approximator.
result Universal approximator on multisets respecting node and feature permutations.
Graph neural networks improve combinatorial optimization by leveraging inductive bias.
problem Combinatorial optimization problems often arise from related data distributions.
method Using graph neural networks to enhance or solve combinatorial tasks.
result Graph neural networks effectively encode combinatorial and relational input.
CHILI datasets tackle inorganic nanomaterials, advancing graph machine learning.
problem Challenges in modelling inorganic crystalline materials and nanomaterials with graph ML.
method Presented two large-scale datasets of inorganic nanomaterials, defined property and structure prediction tasks.
result Benchmarked performance of graph ML methods on inorganic nanomaterials, highlighting areas for future work.
Graphs represent natural and artificial systems; ML can learn from them.
problem Representing and analyzing complex systems using graphs.
method Graph Neural Networks (GNNs) for learning from graph data.
result GNNs enable learning from diverse graph-based data.
Graph convolutional deep kernel machine learns representations for graph tasks.
problem Limited representation learning in infinite-width neural networks.
method Developed a graph convolutional deep kernel machine as an infinite-width limit.
result Representation learning improves performance for heterophilous node classification tasks.
Graph embedding methods produce unsupervised node features from graphs that can then be used for a variety of machine learning tasks. Modern graphs, particularly in industrial applications, contain billions of nodes and trillions of edges, which exceeds the capability of existing embedding systems. We present PyTorch-B…
Enhances graph comparison by incorporating edge features using Fused Gromov-Wasserstein distance.
problem Graph distances overlook edge attributes, limiting their effectiveness.
method Introduced Fused Gromov-Wasserstein distance for graph comparison with edge features. Proposed algorithms for distance and barycenter computation.
result Empirically validated the effectiveness of the novel distance in graph learning tasks.
Graph machine learning and Super-App data improve credit risk prediction for financial inclusion.
problem Improving credit risk prediction for financial inclusion.
method Two graph-based experiments using centrality, behavior, and transactionality features.
result Graph features enhance credit risk models, leading to more inclusive financial systems.
Study develops a multi-pair trading strategy using graph clustering and machine learning.
problem Improving risk-adjusted returns and reducing transaction costs in US equities market.
method Statistical arbitrage, graph clustering algorithms, Kelly criterion, machine learning classifiers.
result Optimal signal detection and risk management techniques outperformed benchmarks.
Scalable machine learning with path signatures for time series and graphs.
problem Challenges in real-world time series and graph data.
method Combines rough path theory with probabilistic, deep, and kernel methods.
result Scalable models for time series and graph data.
Efficiently computes embeddings for large graphs using coarsening.
problem Inefficient computation of graph embeddings for large-scale graphs.
method Graph coarsening based on Schur complements and Gaussian elimination.
result Efficiently computed embeddings on coarsened graph match Schur complement embeddings in expectation.
We introduce vine computational graphs for efficient ML integration of vine copulas.
problem Integrating vine copulas into modern machine learning pipelines.
method Developed vine computational graphs and algorithms for conditional sampling, scheduling, and structure construction.
result Gradient flow through vine copulas improves performance in machine learning models.
MotiFiesta learns network motifs efficiently.
problem Efficiently identifying network motifs in real-world datasets.
method Formulated as a node labelling task, using machine learning.
result Demonstrated efficient motif discovery on challenging datasets.