brprototype3.demoinfo.yaml.disabled 1.17 KB
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{
"id": "5a09a48480996e003136634b",
"type": "demos",
"attributes": {
"title": "Predictions of ab initio properties of molecules and clusters",
"logicalPath": "/data/shared/tutorialsNew/prototype/brprototype3.bkr",
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"authors": ["Rupp, Matthias"],
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"editLink": "/notebook-edit/data/shared/tutorialsNew/prototype/brprototype3.bkr",
"isPublic": true,
"username": "tutorialsNew",
"description": "A tool for building machine-learning models for rapidly and accurately predicting outcomes of electronic structure calculations (reference data). In this tutorial, kernel ridge regression models are built to predict the atomization energy of small organic molecules.",
"created_at": "2017-11-13T13:56:28.774Z",
"updated_at": "2017-11-13T13:56:28.774Z",
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"user_update": "2017-05-17",
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"top_of_list": false,
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"featured": true,
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"labels" : {
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	"category" : ["Demo"],
	"platform" :  ["beaker"],
	"language" :  ["python", "javascript"],
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	"data_analytics_method" : ["Kernel Ridge Regression", "KRR"],
	"application_section" : ["Organic molecules"], 
	"application_keyword": ["GDB molecular database"],
	"application_system": ["GDB7-12", "GDB7-13", "GDB9-14"],
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	"reference" : ["https://doi.org/10.1002/qua.24954"]
}
}
}