polaris-hub / polaris

Foster the development of impactful AI models in drug discovery.
https://polaris-hub.github.io/polaris/
Apache License 2.0
94 stars 6 forks source link

Add optimization direction or range to `ColumnAnnotation` #49

Open zhu0619 opened 1 year ago

zhu0619 commented 1 year ago

Context

45 reminded the fact the "optimization direction" or "optimal value range" is important to benchmark for generative model, such as molecular generation and optimization.

Description

Currently, this optimization direction and thresholds are handled in user_attributes.

Acceptance Criteria


This is a low priority task, maybe for V1?

cwognum commented 1 year ago

Interesting! I haven't thought a lot about generative benchmarks yet, but it seems to me this would be so different we would end up introducing a new BenchmarkSpecification subclass (see e.g. also #5) that would maybe be better suited to store this information.