Unifying Molecular and Textual Representations via Multi-task Language Modelling

Benchmark Model Rank Results
molecule-captioning-on-chebi-20Text+Chem T5-augm-Base#5BLEU-2: 62.5BLEU-4: 54.2METEOR: 64.8ROUGE-1: 68.2ROUGE-2: 54.3…
molecule-captioning-on-chebi-20Text+Chem T5-Base#19BLEU-2: 58BLEU-4: 49METEOR: 60.4ROUGE-1: 64.7ROUGE-2: 49.8…
molecule-captioning-on-chebi-20Text+Chem T5-augm-Small#22BLEU-2: 56.0BLEU-4: 47.0METEOR: 58.8ROUGE-1: 63.8ROUGE-2: 48.8…
molecule-captioning-on-chebi-20Text+Chem T5-Small#23BLEU-2: 55.3BLEU-4: 46.2METEOR: 58.3ROUGE-1: 63.3ROUGE-2: 48.1…
text-based-de-novo-molecule-generation-on-text2molText+Chem T5-augm base#6BLEU: 85.3Exact Match: 32.2Frechet ChemNet Distance (FCD): .05…
text-based-de-novo-molecule-generation-on-text2molText+Chem T5-augm small#10BLEU: 81.5Exact Match: 19.1Frechet ChemNet Distance (FCD): 0.06…
text-based-de-novo-molecule-generation-on-text2molText+Chem T5 base#17BLEU: 75Exact Match: 21.2Frechet ChemNet Distance (FCD): 0.061…
text-based-de-novo-molecule-generation-on-text2molText+Chem T5 small#18BLEU: 73.9Exact Match: 15.7Frechet ChemNet Distance (FCD): 0.066…