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US 2016/0103979 A1Published application
Methods and apparatus for in silico prediction of chemical reactions
AssigneeSamsung Electronics Co., Ltd.
InventorsVarun GIRI, Venkata Tadi SIVA KUMAR, Anirban BHADURI, Kyusang LEE, Saswati DANA, Taeyong KIM
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Abstract
Provided are a method and apparatus for designing and processing a rule pipeline for in silico prediction of chemical reactions. The method includes designing a rule pipeline from at least one rule for chemical conversion and processing at least one input molecule by using the designed rule pipeline to predict a chemical reaction based on a processing result of the processing.
Claims20
A method for in silico prediction of chemical reactions, the method comprising:
- designing, by at least one processor of an in silico prediction apparatus, a rule pipeline;
- processing, by the at least one processor, at least one input molecule using the designed rule pipeline;
- and
- predicting, by the at least one processor, a chemical reaction based on the at least one processed input molecule,
- wherein the designed rule pipeline includes an arrangement of a plurality of phases including at least one rule for chemical conversion.
2 more elements
An in silico prediction apparatus, comprising:
- a memory;
- and
- at least one processor operatively coupled to the memory,
- wherein the at least one processor comprises:
- a rule pipeline designing unit configured to design a rule pipeline;
- an input receiving unit configured to receive at least one molecule to be processed;
- a rule pipeline processing unit configured to process the at least one molecule according to at least one phase of the rule pipeline;
- and
- a chemical reaction predicting unit configured to predict at least one chemical reaction based on at least one output according to processing based on the rule pipeline.
6 more elements
Dependencies are inferred from the claim text.