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Found 3 papers, 3 papers with code
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space.
GAUCHE: A Library for Gaussian Processes in Chemistry
By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry.
SELFIES and the future of molecular string representations
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
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