DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction [PDF]
Journal of CheminformaticsPredicting protein-ligand binding affinity is essential for understanding protein-ligand interactions and advancing drug discovery. Recent research has demonstrated the advantages of sequence-based models and graph-based models. In this study, we present
Guishen Wang +5 more
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Graph isomorphism and Gaussian boson sampling [PDF]
Special Matrices, 2021 We introduce a connection between a near-term quantum computing device, specifically a Gaussian boson sampler, and the graph isomorphism problem. We propose a scheme where graphs are encoded into quantum states of light, whose properties are then probed ...
Brádler Kamil +4 more
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Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. [PDF]
J Cheminform, 2023 Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations.
Merkys A +5 more
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Kinome-wide polypharmacology profiling of small molecules by multi-task graph isomorphism network approach. [PDF]
Acta Pharm Sin B, 2023 Prediction of the interactions between small molecules and their targets play important roles in various applications of drug development, such as lead discovery, drug repurposing and elucidation of potential drug side effects.
Bao L +7 more
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Understanding Graph Isomorphism Network for rs-fMRI Functional Connectivity Analysis. [PDF]
Front Neurosci, 2020 Graph neural networks (GNN) rely on graph operations that include neural network training for various graph related tasks. Recently, several attempts have been made to apply the GNNs to functional magnetic resonance image (fMRI) data.
Kim BH, Ye JC.
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DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism. [PDF]
J Cheminform, 2019 Comparison of ligand poses generated by protein–ligand docking programs has often been carried out with the assumption of direct atomic correspondence between ligand structures.
Bell EW, Zhang Y.
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Identification of Young High-Functioning Autism Individuals Based on Functional Connectome Using Graph Isomorphism Network: A Pilot Study [PDF]
Brain Sciences, 2022 Accumulated studies have determined the changes in functional connectivity in autism spectrum disorder (ASD) and spurred the application of machine learning for classifying ASD.
Sihong Yang, Dezhi Jin, Jun Liu, Ye He
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On the Graph Isomorphism Completeness of Directed and Multidirected Graphs
MathematicsThe category of directed graphs is isomorphic to a particular category whose objects are labeled undirected bipartite graphs and whose morphisms are undirected graph morphisms that respect the labeling. Based on this isomorphism, we begin by showing that
Sebastian Pardo-Guerra +2 more
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MapEff: An Effective Graph Isomorphism Agorithm Based on the Discrete-Time Quantum Walk [PDF]
Entropy, 2019 Graph isomorphism is to determine whether two graphs have the same topological structure. It plays a significant role in areas of image matching, biochemistry, and information retrieval.
Kai Liu +5 more
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A Graph Isomorphism Condition and Equivalence of Reaction Systems. [PDF]
Theor Comput Sci, 2017 We consider global dynamics of reaction systems as introduced by Ehrenfeucht and Rozenberg. The dynamics is represented by a directed graph, the so-called transition graph, and two reaction systems are considered equivalent if their corresponding ...
Genova D, Hoogeboom HJ, Jonoska N.
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