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cs.LG2025
Zero-shot protein stability prediction by inverse folding models: a free energy interpretation
Jes Frellsen, Maher M. Kassem, Tone Bengtsen +4
Inverse folding models have proven to be highly effective zero-shot predictors of protein stability. Despite this success, the link between the amino acid preferences of an inverse…
cs.LG2024
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences
Miguel González-Duque, Richard Michael, Simon Bartels +3
Optimizing discrete black-box functions is key in several domains, e.g. protein engineering and drug design. Due to the lack of gradient information and the need for sample efficie…
cs.LG2024
A Continuous Relaxation for Discrete Bayesian Optimization
Richard Michael, Simon Bartels, Miguel González-Duque +4
To optimize efficiently over discrete data and with only few available target observations is a challenge in Bayesian optimization. We propose a continuous relaxation of the object…