COUNTERFACTUAL GENERATION OF MOLECULAR CONFORMATIONS

    公开(公告)号:US20240404648A1

    公开(公告)日:2024-12-05

    申请号:US18680089

    申请日:2024-05-31

    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.

    Pathological response calculation and assessment tool

    公开(公告)号:US12141968B2

    公开(公告)日:2024-11-12

    申请号:US17583869

    申请日:2022-01-25

    Abstract: In one embodiment, a method includes, for each of a set of samples, receiving data input that includes dimensions of a sample area, a percentage of the sample area being viable cells, and a percentage of the sample area exhibiting necrosis. The method includes, for each of the set of samples, computing a percentage of the sample area being stroma. The method includes, for each of the set of samples, computing weighting factors. The method includes computing a weighted percentage of the set of samples being viable cells based on the computed weighting factor and percentage of the sample area being viable cells for each of the set of samples. The method includes determining that a specified condition is detected in the set of samples based on the computed weighted percentage of the set of samples being viable cells satisfying a threshold correlating with an indication of the specified condition.

    Function guided in silico protein design

    公开(公告)号:US12131801B2

    公开(公告)日:2024-10-29

    申请号:US18513348

    申请日:2023-11-17

    CPC classification number: G16B15/00 G16B30/20

    Abstract: A protein design system includes one or more processors configured to modify, by a modifier, an input sequence corresponding to a protein, the input sequence comprising a data structure indicating a plurality of amino acid residues of the protein; map, by an encoder, the modified sequence to a latent space; predict, by a length predictor, a length difference between the mapped sequence and a target sequence based on at least one target function of the target sequence; identify, by a function classifier, at least one sequence function of the modified sequence; transform, by a length transformer, the modified sequence based on the length difference and the at least one sequence function; and generate, by a decoder, a candidate for the target sequence based on the transformed sequence.

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