%2C%20a%20framework%20leveraging%20multi-objective%20Bayesian%20Optimization%20to%20explore%20fleets%20on%20the%20Pareto%20front%20of%20performance%20and%20cost%20while%20accounting%20for%20uncertainty%20in%20the%20design%20space.%20Moreover%2C%20we%20establish%20a%20sub-linear%20bound%20for%20cumulative%20regret%2C%20supporting%20BOFD's%20robustness%20and%20efficacy.%20Extensive%20benchmark%20experiments%20in%20synthetic%20and%20simulated%20environments%20demonstrate%20the%20superiority%20of%20our%20framework%20over%20state-of-the-art%20methods%2C%20achieving%20efficient%20fleet%20designs%20with%20minimal%20fleet%20evaluations.)
![Overview of Bayesian optimization from [18]. | Download Scientific Diagram](https://www.researchgate.net/profile/Shannon-Ryan/publication/360699633/figure/fig2/AS:11431281117301990@1675417412745/Overview-of-Bayesian-optimization-from-18_Q640.jpg)
%20is%20a%20principled%20approach%20to%20molecular%20design%20tasks.%20In%20this%20paper%20we%20explain%20three%20pitfalls%20of%20BO%20which%20can%20cause%20poor%20empirical%20performance:%20an%20incorrect%20prior%20width%2C%20over-smoothing%2C%20and%20inadequate%20acquisition%20function%20maximization.%20We%20show%20that%20with%20these%20issues%20addressed%2C%20even%20a%20basic%20BO%20setup%20is%20able%20to%20achieve%20the%20highest%20overall%20performance%20on%20the%20PMO%20benchmark%20for%20molecule%20design%20(Gao%20et%20al%202022).%20These%20results%20suggest%20that%20BO%20may%20benefit%20from%20more%20attention%20in%20the%20machine%20learning%20for%20molecules%20community.)
![Overview of Bayesian optimization from [18]. | Download Scientific Diagram](https://www.researchgate.net/publication/360699633/figure/fig2/AS:11431281117301990@1675417412745/Overview-of-Bayesian-optimization-from-18.png)
![[PDF] Bayesian Optimization by Peng Liu | 9781484290620, 9781484290637](https://img.perlego.com/book-covers/4515765/9781484290637_300_450.webp)
![[논문세미나 003] 최적의 값을 선택 및 추천하여 모델을 검증하는 베이지안 최적화 (Bayesian Optimization ...](https://i.ytimg.com/vi/w9D8ozS0oC4/maxresdefault.jpg)
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