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MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Apache License 2.0
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How to add a new transform type #93

Closed llvllahsa closed 5 months ago

llvllahsa commented 5 months ago

Hi,

I want to create a new scoring function with a new transform type to support some variation of GP. So the current transform types (double_sigmoid, etc) does not support what I want. Could you help me figure out how to do so?

llvllahsa commented 5 months ago

Or if the transform type is to transform the value of the scoring function to a certain range, then my question would be how can I provide my reward model(scoring function) directly to reinvent?

halx commented 5 months ago

Hi,

many thanks for your interest in REINVENT and welcome to the community!

The purpose of the transform is to "squash" the scores between 0 and 1 such that the user can control the relative contributions with weights, but also the absolute contribution to the total score as the total score goes directly into the loss function. If you do not need a transform you simply do not use one.

Many thanks, Hannes.