US 11,942,191 B2
Compound property prediction method and apparatus, computer device, and readable storage medium
Yu Rong, Shenzhen (CN); Wenbing Huang, Shenzhen (CN); and Tingyang Xu, Shenzhen (CN)
Assigned to TENCENT TECHNOLOGY (SHENZHEN) COMPANY LIMITED, Shenzhen (CN)
Filed by TENCENT TECHNOLOGY (SHENZHEN) COMPANY LIMITED, Shenzhen (CN)
Filed on Feb. 4, 2021, as Appl. No. 17/168,162.
Application 17/168,162 is a continuation of application No. PCT/CN2020/117433, filed on Sep. 24, 2020.
Claims priority of application No. 201910979509.8 (CN), filed on Oct. 15, 2019.
Prior Publication US 2021/0158904 A1, May 27, 2021
Int. Cl. G16C 20/50 (2019.01); G06N 3/048 (2023.01); G06N 3/08 (2023.01); G16C 20/30 (2019.01); G16C 20/70 (2019.01)
CPC G16C 20/30 (2019.02) [G06N 3/048 (2023.01); G06N 3/08 (2013.01); G16C 20/50 (2019.02); G16C 20/70 (2019.02)] 20 Claims
OG exemplary drawing
 
1. A compound property prediction method performed by an electronic device, the method comprising:
obtaining chemical structure information of a target compound, the chemical structure information including an atom and a chemical bond;
modeling a chemical structure graph according to the chemical structure information, the chemical structure graph including a first node corresponding to the atom and a first edge corresponding to the chemical bond;
constructing an original node feature of the first node and an original edge feature of the first edge;
performing a message propagation on the first edge according to the original node feature of the first node and the original edge feature of the first edge to obtain propagation state information of the first edge; and
predicting properties of the target compound according to the propagation state information of the first edge.