Structure-disjoint splits drift with the libraries they are built on, study shows for molecular machine learning and MCES clustering in mass-spectrometry structure prediction
Read the original at arxiv.org→arXiv:2610.12694v1 Announce Type: new Abstract: Molecular machine learning evaluates out-of-distribution performance with structure disjoint splits, a construction rule fixed once at the scale its library happened...
Original headline: "Critical Mass: Structure-Disjoint Splits Drift With the Libraries They Are Built On"
Coverage timeline
- Oct 12, 04:00 UTC arXiv cs.LG lead source Critical Mass: Structure-Disjoint Splits Drift With the Libraries They Are Built On