You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hi,
I'm exploring BOFire with continuous molecular descriptors as inputs. I'd like to discuss strategies for handling this scenario, especially when dealing with suggested candidates that may not exist in the set of available molecules.
Is nearest neighbor a viable strategy for evaluating new candidates when the suggested points are not in the set of available molecules?
Given that molecular descriptors are continuous, how can we leverage this continuity while being constrained to a finite set of available structures?
I'm wondering if it's possible to achieve a functionality akin to CategoricalMolecularInput using continuous descriptors.
I'm eager to hear your insights and experiences on this matter. Any relevant papers, code snippets, or best practices would be greatly appreciated! Thanks
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
-
Hi,
I'm exploring BOFire with continuous molecular descriptors as inputs. I'd like to discuss strategies for handling this scenario, especially when dealing with suggested candidates that may not exist in the set of available molecules.
Is nearest neighbor a viable strategy for evaluating new candidates when the suggested points are not in the set of available molecules?
Given that molecular descriptors are continuous, how can we leverage this continuity while being constrained to a finite set of available structures?
I'm wondering if it's possible to achieve a functionality akin to CategoricalMolecularInput using continuous descriptors.
I'm eager to hear your insights and experiences on this matter. Any relevant papers, code snippets, or best practices would be greatly appreciated! Thanks
Beta Was this translation helpful? Give feedback.
All reactions