most citedApplying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations

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cs.LG2024★ 1 cited

Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations

Edmund Judge, Mohammed Azzouzi, Austin M. Mroz +2

Multi fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectivel…

cs.LG2024

PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations

Jiajun Zhou, Yijie Yang, Austin M. Mroz +1

Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their pr…