TECHNIQUES FOR PREDICTING THE SPECTRA OF MATERIALS USING MOLECULAR METADATA

A method for generating spectroscopic data includes inputting, by a computing device, a text string comprising a structural representation of a material to an encoder of a natural language processing (NLP) model implemented with a deep neural network. The method includes generating, using the encode...

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Bibliographische Detailangaben
Hauptverfasser:	Iskaliyev, Anarbek, Banatao, Diosdado Rey, Murphy, Gearoid
Format:	Patent
Sprache:	eng
Schlagworte:	CALCULATING COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS COMPUTING COUNTING DATA PROCESSING SYSTEMS OR METHODS, SPECIALLY ADAPTED FORADMINISTRATIVE, COMMERCIAL, FINANCIAL, MANAGERIAL, SUPERVISORYOR FORECASTING PURPOSES ELECTRIC DIGITAL DATA PROCESSING INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES MEASURING PHYSICS SYSTEMS OR METHODS SPECIALLY ADAPTED FOR ADMINISTRATIVE,COMMERCIAL, FINANCIAL, MANAGERIAL, SUPERVISORY OR FORECASTINGPURPOSES, NOT OTHERWISE PROVIDED FOR TESTING
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Beschreibung
Zusammenfassung:	A method for generating spectroscopic data includes inputting, by a computing device, a text string comprising a structural representation of a material to an encoder of a natural language processing (NLP) model implemented with a deep neural network. The method includes generating, using the encoder of the NLP model, an encoded representation of the text string. The text string may include latent chemical bond information of the material. The method includes mapping, by the computing device, the encoded representation including the latent chemical bond information to a spectrum array, the spectrum array including predicted spectroscopic data of the material. The method also includes outputting, by the computing device, the spectrum array.