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1. WO2022006771 - MOLECULAR FORCE FIELD MULTI-OBJECTIVE FITTING ALGORITHM DATABASE SYSTEM AND WORKFLOW METHOD

Publication Number WO/2022/006771
Publication Date 13.01.2022
International Application No. PCT/CN2020/100813
International Filing Date 08.07.2020
IPC
G16C 10/00 2019.1
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
CPC
G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Applicants
  • 深圳晶泰科技有限公司 SHENZHEN JINGTAI TECHNOLOGY CO., LTD. [CN]/[CN]
Inventors
  • 林泓叡 LIN, Hongrui
  • 杨明俊 YANG, Mingjun
  • 彭春望 PENG, Chunwang
  • 吴楚楠 WU, Chunan
  • 马健 MA, Jian
  • 温书豪 WEN, Shuhao
  • 赖力鹏 LAI, Lipeng
Agents
  • 深圳市科吉华烽知识产权事务所(普通合伙) SZ KINDWALF INTELLECTUAL PROPERTY FIRM
Priority Data
Publication Language Chinese (zh)
Filing Language Chinese (ZH)
Designated States
Title
(EN) MOLECULAR FORCE FIELD MULTI-OBJECTIVE FITTING ALGORITHM DATABASE SYSTEM AND WORKFLOW METHOD
(FR) SYSTÈME DE BASE DE DONNÉES D'ALGORITHME D'AJUSTEMENT MULTI-OBJECTIF À CHAMP DE FORCE MOLÉCULAIRE ET PROCÉDÉ DE FLUX DE TRAVAIL
(ZH) 分子力场多目标拟合算法库系统及工作流程方法
Abstract
(EN) A molecular force field multi-objective fitting algorithm database system and a workflow method, comprising: a FFOptIterator module, used for input/output and force field parameter training iterations; an EnergyCalculator module, used for MM energy and energy differential calculation to calculate required values for each iteration in an optimization algorithm; and a PropertyEstimator module, used for thermodynamic property calculation based on MD simulation, wherein when initializing FFOptIterator and EnergyCalculator objects, a user specifies, by means of passing parameters, training force field parameters, adjustable parameter ranges, algorithm flow parameters, and MD simulation parameters.
(FR) L'invention concerne un système de base de données d'algorithme d'ajustement multi-objectif à champ de force moléculaire et un procédé de flux de travail, comprenant : un module FFOptIterator, utilisé pour des itérations d'apprentissage de paramètres de champ de force et d'entrée/sortie ; un module EnergyCalculator, utilisé pour le calcul d'énergie MM et de différentiel d'énergie pour calculer des valeurs requises pour chaque itération dans un algorithme d'optimisation ; et un module PropertyEstimator, utilisé pour le calcul de propriétés thermodynamiques sur la base d'une simulation MD, lors de l'initialisation de FFOptIterator et d'objets EnergyCalculator, un utilisateur spécifiant, au moyen de paramètres de passage, des paramètres de champ de force d'apprentissage, des plages de paramètres ajustables, des paramètres d'écoulement d'algorithme et des paramètres de simulation MD.
(ZH) 一种分子力场多目标拟合算法库系统及工作流程方法,包括:FFOptIterator模块,用于输入输出与力场参数的训练迭代;EnergyCalculator模块,用于MM能量与能量微分计算,计算优化算法中每一步迭代的所需数值;PropertyEstimator模块,用于计算基于MD模拟的热力学性质计算。其中,初始化FFOptIterator及EnergyCalculator对象时,用户通过传参的方式指定训练的力场参数、可调整之参数范围、算法流程参数、MD模拟参数。
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