Symbol mu
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The acquisition function must trade off predicted value against uncertainty, not just rank by predicted value. A pure exploitation policy — always synthesise the top-ranked candidate — collapses quickly onto whatever region of chemical or materials space the initial training data already covered well, and stops finding anything the model did not already believe. The standard fix is an acquisition function such as expected improvement, which for a candidate x with predictive mean , predictive standard deviation , and current best observed value is
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Symbol x
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Equation 2 · AI for Science
AI for Science and Medicine in Practice: An Advanced Technical Guide
This mathematical expression combines the displayed quantities; its precise role follows from the surrounding article text.
The acquisition function must trade off predicted value against uncertainty, not just rank by predicted value. A pure exploitation policy — always synthesise the top-ranked candidate — collapses quickly onto whatever region of chemical or materials space the initial training data already covered well, and stops finding anything the model did not already believe. The standard fix is an acquisition function such as expected improvement, which for a candidate x with predictive mean , predictive standard deviation , and current best observed value is
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