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mamunm committed Mar 28, 2024
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# Investigation of Multi-Objective Bayesian Optimization of QM9 Dataset
# Project 18: Investigation of Multi-Objective Bayesian Optimization of QM9 Dataset

### Osman Mamun, Aditya Sundar, and Akhil S. Nair

This project will investigate the application of multi-objective Bayesian optimization (specifically EHVI- and parEGO-based methods) to benchmark several multi-objective optimization tasks with QM9 dataset. The objective is to develop specific guidelines about the choice of surrogate and acquisition functions in the context of Multi-Objective Bayesian Optimization for molecular property optimization.

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