Workflow from Scientific Research

Open access visualization of Workflow, Flowchart, Illustration, ML Surrogate Model, Graph Neural Network
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DOI: 10.1021/jacs.3c14486

DOI

Evaluators used to compute the values of the targeted objectives. The ML surrogate model refers to the graph neural network (GNN) regression model for adsorption enthalpy prediction. The term empirical model refers to the current density modeling and the computation of correlated mixing entropies.

#Workflow#Flowchart#Illustration#ML Surrogate Model#Graph Neural Network#Adsorption Enthalpy#Current Density#Mixing Entropies

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