http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-114218869-A
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_2e2492f44c6b0c6b4ae464d40c75d199 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06N3-045 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06N3-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F30-27 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06N3-04 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C10-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06N3-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F30-27 |
| filingDate | 2021-12-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f6cc32836bcdd2c6b69fb795ab9e7d00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_50d1cd9e13d101e01123710c56f8c7ff |
| publicationDate | 2022-03-22-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-114218869-A |
| titleOfInvention | Data processing method, apparatus, model training method and prediction free energy method |
| abstract | The present application relates to a data processing method, device, model training method and prediction free energy method. The data processing method includes: obtaining data to be processed, where the data to be processed includes respective attribute information for a plurality of atoms in a target molecule; in response to the respective attribute information of the plurality of atoms, generating a node set and a node position set for the target molecule; Generate the node scalar feature N s and the node vector feature N v for the node set, and generate the edge scalar feature Es and the edge vector feature E v for the node set based on the coordinate information of each node in the node position set ; The node scalar feature N s , the node vector feature N v , the edge scalar feature E s and the edge vector feature E v construct a virtual molecular graph to determine the molecular feature X of the target molecule based on the virtual molecular graph, and determine based on the molecular feature X of the target molecule Solvation free energy. The present application can improve the accuracy of the determination of the solvation free energy. |
| priorityDate | 2021-12-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 23.