QuantamathicalEvidence / 1 min read
What does a prediction actually tell you?
01
Identify the kind of result.
A computed molecular descriptor, a model prediction, and a measured assay label are different kinds of information. The Atlas separates predictions from the measured labels available in its source records.
02
Read the evaluation with the number.
Ask which data, endpoint, and split produced a reported result. Historical Atlas agreement is in-domain reproduction; the saved hERG ranking evaluation has a different scope. Neither is a universal guarantee for a new molecule.
03
Carry uncertainty into the decision.
Use the result to decide what to investigate next. A favorable number is a reason to examine the evidence, not a replacement for an experiment.