Testing Routes Using Adaptive Search Retrieval to Obtain Convergence Outputs for Optimizing Ab Initio Solvers
AssigneeQpiAI India Private Limited
InventorsAswanth Krishnan, Lakshya Priyadarshi, Nagendra Nagaraja, Manjunath Ramachandrappa Venkatesh
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Abstract
In some embodiments, a device and related method may test reaction routes and generate synthesis processes. The method may include converting a query containing chemical reaction information into a vector for similarity searching in a vector database, obtaining solver parameters associated with similar past queries based on the vector, and testing proposed routes using a quantum chemistry solver to generate reaction characteristics. The method may also include selecting viable routes for use in generating one or more downstream process operations.
Claims20
A system for testing reaction pathway models by obtaining by using a test query vector database to configure ab initio solvers, the system comprising one or more memory storing program instructions that, when executed by one or more processors, performs operations comprising:
- generating a vector from a reaction query comprising information indicating a set of chemical reaction routes, wherein the information comprises reactants and reaction conditions;
- obtaining quantum chemistry solver parameters associated with one or more previous reaction test queries associated with threshold-satisfying energy gaps by performing a similarity search in a vector database using the vector to identify a set of stored records comprising the quantum chemistry solver parameters;
- executing a quantum chemistry solver using the quantum chemistry solver parameters to test the set of chemical reaction routes and generate a set of outputs comprising reaction rate constants for an end product and a byproduct of the set of chemical reaction routes;
- storing, in a reaction route database, a pruned set of reaction routes indicating reaction pathway viability by pruning the set of chemical reaction routes based on the reaction rate constants;
- and
- updating the vector database with a representation of the pruned set of reaction routes based on a determination that a first energy gap indicated by the set of outputs satisfies a convergence-based threshold indicating an energy gap at convergence.
A method for testing reaction pathway models, comprising:
- generating a vector from a query comprising data indicating a set of reactants and set of chemical reaction routes;
- obtaining a set of solver parameters by performing a similarity search in a vector database using the vector to identify a set of stored records associated with a set of previous reaction test queries;
- executing a quantum chemistry solver using the set of solver parameters to test the set of chemical reaction routes and generate a set of outputs comprising a set of reaction rate constants;
- and
- storing, in a reaction route database, a pruned set of reaction routes indicating reaction pathway viability based on the set of outputs;
- and
- updating the vector database with a representation of the pruned set of reaction routes based on a determination that an output value indicated by the set of outputs satisfies a convergence-based threshold.
One or more non-transitory, machine-readable media storing program code that, when executed by one or more processors, causes the one or more processors to perform operations comprising:
- generating a vector from a query comprising data indicating a set of reactants and set of chemical reaction routes;
- obtaining a set of solver parameters by performing a similarity search in a vector database using the vector to identify a set of stored records associated with a set of previous reaction test queries;
- executing a quantum chemistry solver using the set of solver parameters to test the set of chemical reaction routes and generate a set of outputs comprising a set of reaction rate constants;
- and
- storing, in a reaction route database, a pruned set of reaction routes indicating reaction pathway viability based on the set of outputs;
- and
- updating the vector database with a representation of the pruned set of reaction routes based on a determination that an output value indicated by the set of outputs satisfies a convergence-based threshold.
Dependencies are inferred from the claim text.