Prediction of the Electron Density of States for Crystalline Compounds with Atomistic Line Graph Neural Networks (ALIGNN)
Prathik R. Kaundinya, Kamal Choudhary, Surya R. Kalidindi
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Computer scienceDiscretizationAutoencoderArtificial neural networkGraphPipeline (software)Representation (politics)AlgorithmArtificial intelligenceTheoretical computer scienceMathematicsMathematical analysisLawPoliticsPolitical scienceProgramming languageMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyComputational Drug Discovery Methods