Abstract: Embodiments of the disclosure involve training machine learned models using DNA-encoded library experimental data outputs and for deploying the trained machine learned models for conducting a virtual compound screen, for performing a hit selection and analysis, or for predicting binding affinities between compounds and targets. Machine learned models are trained using one or more augmentations that selectively expand molecular representations of a training dataset. Furthermore, machine learned models are trained to account for confounding covariates, thereby improving the machine learned models' abilities to conduct a virtual screen, perform a hit selection, and to predict binding affinities.

Abstract: Embodiments of the disclosure involve training machine learned models using DNA-encoded library experimental data outputs and for deploying the trained machine learned models for conducting a virtual compound screen, for performing a hit selection and analysis, or for predicting binding affinities between compounds and targets. Machine learned models are trained using one or more augmentations that selectively expand molecular representations of a training dataset. Furthermore, machine learned models are trained to account for confounding covariates, thereby improving the machine learned models' abilities to conduct a virtual screen, perform a hit selection, and to predict binding affinities.

Abstract: Embodiments of the disclosure include implementing a ML-enabled cellular disease model for validating an intervention, identifying patient populations that are likely responders to an intervention, and developing a therapeutic structure-activity relationship screen. To generate a cellular disease model, data is combined from human genetic cohorts, from the literature, and from general-purpose cellular or tissue-level genomic data to unravel the set of factors (e.g., genetic, environmental, cellular factors) that give rise to a particular disease. In vitro cells are engineered using the set of factors to generate training data for training machine learning models that are useful for implementing cellular disease models.