Counterfactual generation of molecular conformations
OwnerNatasa TAGASOVSKA, Michael Robert MASERinventors
Life of this patent
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Abstract
A method may include determining a first conformer of a molecule. A first uncertainty metric of the first conformer of the molecule may be determined. A counterfactual generative model may be applied to generate a second conformer of the molecule associated with a second uncertainty metric. The counterfactual generative model may generate the second conformer by sampling from a latent space populated by a plurality of embeddings of molecular conformers. The molecular analysis model may be applied to determine, based on a structure of the second conformer, the molecular property of the molecule. Related systems and computer program products are also provided.
Claims34
A system, comprising:
- at least one data processor;
- and
- at least one memory storing instructions, which when executed by the at least one data processor, result in operations comprising:
- determining, for a molecule, a first conformer;
- determining a first uncertainty metric of the first conformer of the molecule;
- applying a counterfactual generative model to generate a second conformer of the molecule associated with a second uncertainty metric,
- where the counterfactual generative model generates the second conformer by at least sampling from a latent space populated by a plurality of embeddings of molecular conformers;
- and
- applying a molecular analysis model to determine, based at least on a second structure of the second conformer, a molecular property of the molecule.
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A computer implemented system, comprising:
- determining, for a molecule, a first conformer;
- determining a first uncertainty metric of the first conformer of the molecule;
- applying a counterfactual generative model to generate a second conformer of the molecule associated with a second uncertainty metric,
- where the counterfactual generative model generates the second conformer by at least sampling from a latent space populated by a plurality of embeddings of molecular conformers;
- and
- applying a molecular analysis model to determine, based at least on a second structure of the second conformer, a molecular property of the molecule.
A non-transitory computer readable medium storing instructions, which when executed by at least one data processor, result in operations comprising:
- determining, for a molecule, a first conformer;
- determining a first uncertainty metric of the first conformer of the molecule;
- applying a counterfactual generative model to generate a second conformer of the molecule associated with a second uncertainty metric,
- where the counterfactual generative model generates the second conformer by at least sampling from a latent space populated by a plurality of embeddings of molecular conformers;
- and
- applying a molecular analysis model to determine, based at least on a second structure of the second conformer, a molecular property of the molecule.
Dependencies are inferred from the claim text.