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1 results about "Combining rules" patented technology

In computational chemistry and molecular dynamics, the combination rules or combining rules are equations that provide the interaction energy between two dissimilar non-bonded atoms, usually for the part of the potential representing the van der Waals interaction. In the simulation of mixtures, the choice of combining rules can sometimes affect the outcome of the simulation.

A combination rule generation method and device, electronic equipment and storage medium

ActiveCN117251732BImprove efficiencyincrease coverageAlgorithmCombining rules
The application discloses a combination rule generation method and device, electronic equipment and a storage medium. The method comprises the following steps: determining a plurality of original rules according to a training set of a current service, wherein the training set comprises a plurality of non-target training samples and a plurality of target training samples; for each original rule, determining an associated rule corresponding to the original rule according to a target training sample that cannot be recognized by the original rule in the plurality of non-target training samples and the plurality of target training samples; determining a target associated rule from the associated rules corresponding to the plurality of original rules; if an iteration termination condition is not met, taking the target associated rule as a new original rule and returning to execute the second step; and if the iteration termination condition is met, tracing each target associated rule to determine a target combination rule. The scheme can generate a combination rule with high coverage and high accuracy.
Owner:SHANGHAI SHIZHUANG INFORMATION TECHNOLOGY CO LTD