anthony-wang / anthony-wang/CrabNet

CrabNet sometimes ignores/skips certain compounds. Why? How to keep track of compound IDs?

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Description

Say there are 10,000 validation compounds and only ~9900 get pushed to the validation results. First, is this likely because of repeated compounds or certain compounds being "invalid"? Second, how to keep track of the "ID" of each compound? (in my case a Materials Project `task_id`).

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