Graph Convolutional Neural Network-Enabled Frontier Molecular Orbital Prediction: A Case Study with Neurotransmitters and Antidepressants.

J Chem Inf Model · 2025 · PMC12308792 · PMID 40673376

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a reliable trendno p-value reported

Both these analyses demonstrate that HOMO and LUMO energies are accurate descriptors for computing electronegativities as well as providing a reliable trend of hardness.

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