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Chaya Stern

Graduate Student

I am working on quantifying the uncertainty and improving the accuracy of molecular models used in early stages of drug discovery. Knowing the error in our calculations is crucial when making predictions for designing new drugs. My project involves the full pipeline of improving molecular models for a tractable subset of parameters. This includes generating a database of chemically accurate quantum mechanics data, automating model fitting and models selection, quantifying parameter uncertainty of the model and propagating uncertainty to predictions. In addition, I work on statistical analysis of single molecule data.