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Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as m ...
Aip Publishing2024
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Graph sparsification has been studied extensively over the past two decades, culminating in spectral sparsifiers of optimal size (up to constant factors). Spectral hypergraph sparsification is a natural analogue of this problem, for which optimal bounds on ...
This article proposes an exploration technique for multiagent reinforcement learning (MARL) with graph-based communication among agents. We assume that the individual rewards received by the agents are independent of the actions by the other agents, while ...
This paper presents a novel distributed approach for solving AC power flow (PF) problems. The optimization problem is reformulated into a distributed form using a communication structure corresponding to a hypergraph, by which complex relationships between ...
Translation elongation plays an important role in regulating protein concentrations in the cell, and dysregulation of this process has been linked to several human diseases. In this study, we use data from ribo-seq experiments to model ribosome dwell times ...
We study experiment design for unique identification of the causal graph of a system where the graph may contain cycles. The presence of cycles in the structure introduces major challenges for experiment design as, unlike acyclic graphs, learning the skele ...
2022
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Maximal subgraph mining is increasingly important in various domains, including bioinformatics, genomics, and chemistry, as it helps identify common characteristics among a set of graphs and enables their classification into different categories. Existing ...
A motif is a frequently occurring subgraph of a given directed or undirected graph G (Milo et al.). Motifs capture higher order organizational structure of G beyond edge relationships, and, therefore, have found wide applications such as in graph clusterin ...
With the increasing prevalence of massive datasets, it becomes important to design algorithmic techniques for dealing with scenarios where the input to be processed does not fit in the memory of a single machine. Many highly successful approaches have emer ...
Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e. there exist graphs that ...