Deep Learning Approach to Molecular Property Prediction

BluePallet was formed in 2020 through a merger between Velloci, a FinTech platform, and EchoSystem, a chemical marketplace founded in 2017. BluePallet was built with the support and advice of The National Association of Chemical Distributors (NACD) and its 400-plus members and affiliate companies and based on the platform created by BluePallet founder and CEO, Scott Barrows and now utilized by Ticketmaster, Live Nation, and the NFL. Wisecube is a team of veteran data scientists and engineers that focus on solutions for the Life Sciences Industry. They have been building and operating data driven products and platforms for many decades. They have taken their passion for data and have chosen to apply it in the life sciences domain where they can have a truly life changing impact. This ChemE DIRECT graduate student team will work to integrate the Chemprop library into a small molecule modeling platform, Dryad. This will involve three phases: PHASE 1: Build baseline models for a list of molecular properties. These will be neural network models for classification and regression. PHASE 2: Deploy the models to the Dryad. This will involve writing the code for taking a SMILES string and producing a prediction. PHASE 3: Experiment to improve the models. This phase is a stretch goal, but offers the opportunity to try novel modeling approaches to reach state-of-the-art performance. The datasets of the models to be built are QM8, QM9, ESOL, FreeSolv, Lipophilicity, PDBbind, PCBA, MUV, HIV, BBBP, Tox21, SIDER, and ClinTox.

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