Molecule Sequence Metrics - Githubissues

open-mol / bioagent

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Molecule Sequence Metrics #7

Open CiaoHe opened 5 months ago

CiaoHe commented 5 months ago

For Molecule Sequence Generation Tasks (like forward prediction, retrosynthesis, etc), 为了和MolInstruction, InstructMol和BioT5+ 对齐，特此注意以下metric的比较:

BLEU: 基于SELFIES (corpus_bleu)
LEVENSHTEIN Distance: 基于SMILES
FTS (RDKit, MACCS, Morgan): 无所谓SMILES还是SELFIES
VALIDITY: 无所谓SMILES还是SELFIES
Exact Match: 无所谓SMILES还是SELFIES