Concepedia

MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery

Saian Chen, Aziguli Wulamu, Qiping Zou, Han Zheng, Wen Li, Xi Guo, Han Chen, Taohong Zhang, Ying Zhang

Journal of Molecular Graphics and Modelling · 2023 · 47 citations · 29 references

Concepts

Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceDrug DiscoveryDeep LearningGraph-based LearningMaterials InformaticsMolecular DynamicsMolecular ModelingMolecular Property PredictionData-driven Materials DiscoveryDeep Learning For Molecular PropertiesGraph Neural NetworksGraph Neural Networks For MoleculesMachine Learning Property PredictionMaterials Data MiningStructure-property Relationship Analysis

References

29

Adam: A Method for Stochastic Optimization

Diederik P. Kingma, Jimmy Ba · UvA-DARE (University of Amsterdam) · 2014 · 84.8K citations · Full text

Computing, Computer Science, Algorithms +16

Detecting Functionality-Specific Vulnerabilities via Retrieving Individual Functionality-Equivalent APIs in Open-Source Repositories

Dagstuhl Research Online Publication Server · 2025 · 16.2K citations · Full text

Computing, Computer Science, Feature Engineering +16

Graph Attention Networks

Guillem Cucurull, Arantxa Casanova, Adriana Romero et al. · arXiv (Cornell University) · 2017 · 8.3K citations · Full text

Computing, Computer Science, Feature Engineering +16

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

Pharmacy, Medicinal Chemistry, Drug Design +15

Targeted Branching for the Maximum Independent Set Problem Using Graph Neural Networks

DROPS (Schloss Dagstuhl – Leibniz Center for Informatics) · 2024 · 5.4K citations · Full text

Computing, Computer Science, Data Mining +14