Description-guided molecule design on ChEBI-20 2022 (test)
52.2Exact Match AccuracyBioT5+
Evaluation Results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| BioT5+Evaluation protocol=LLM-based Generalist Models2024.02 | 52.2 | 0.872 | 12.776 | 0.907 | 0.835 | 0.779 | 0.353 | 0.579 | 100 | |
| BioT5Evaluation protocol=Single-task Specialist Models2024.02 | 41.3 | 0.867 | 15.097 | 0.886 | 0.801 | 0.734 | 0.43 | 0.576 | 100 | |
| BioT5#Params.=252M2023.10 | 41.3 | 0.867 | 15.097 | 0.886 | 0.801 | 0.734 | 0.43 | 0.576 | 100 | |
| MolT5-large#Params.=783M2023.10 | 31.1 | 0.854 | 16.071 | 0.834 | 0.746 | 0.684 | 1.2 | 0.554 | 90.5 | |
| GPT-4-0314Evaluation protocol=Retrieval-based LLMs (MolReGPT), shots=102024.02 | 28 | 0.857 | 17.14 | 0.903 | 0.805 | 0.739 | 0.41 | 0.593 | 89.9 | |
| T5-large#Params.=783M2023.10 | 27.9 | 0.854 | 16.721 | 0.823 | 0.731 | 0.67 | 1.22 | 0.552 | 90.2 | |
| MolXPTEvaluation protocol=Single-task Specialist Models2024.02 | 21.5 | — | — | 0.859 | 0.757 | 0.667 | 0.45 | 0.578 | 98.3 | |
| MolXPT#Params.=350M2023.10 | 21.5 | — | — | 0.859 | 0.757 | 0.667 | 0.45 | 0.578 | 98.3 | |
| MolFM-baseEvaluation protocol=Single-task Specialist Models2024.02 | 21 | 0.822 | 19.445 | 0.854 | 0.758 | 0.697 | — | 0.583 | 89.2 | |
| MoMu-baseEvaluation protocol=Single-task Specialist Models2024.02 | 18.3 | 0.815 | 20.52 | 0.847 | 0.737 | 0.678 | — | 0.58 | 86.3 | |
| GPT-3.5-turboEvaluation protocol=Retrieval-based LLMs (MolReGPT), shots=102024.02 | 13.9 | 0.79 | 24.91 | 0.847 | 0.708 | 0.624 | 0.57 | 0.571 | 88.7 | |
| GPT-3.5-turbo#Params.=>175B, Evaluation Protocol=10-shot MolReGPT2023.10 | 13.9 | 0.79 | 24.91 | 0.847 | 0.708 | 0.624 | 0.57 | 0.571 | 88.7 | |
| MoT5-baseEvaluation protocol=Single-task Specialist Models2024.02 | 8.1 | 0.769 | 24.458 | 0.721 | 0.588 | 0.529 | 2.18 | 0.496 | 77.2 | |
| MolT5-base#Params.=248M2023.10 | 8.1 | 0.769 | 24.458 | 0.721 | 0.588 | 0.529 | 2.18 | 0.496 | 77.2 | |
| MolT5-small#Params.=77M2023.10 | 7.9 | 0.755 | 25.988 | 0.703 | 0.568 | 0.517 | 2.49 | 0.482 | 72.1 | |
| T5-baseEvaluation protocol=Single-task Specialist Models2024.02 | 6.9 | 0.762 | 24.95 | 0.731 | 0.605 | 0.545 | 2.48 | 0.499 | 66 | |
| T5-base#Params.=248M2023.10 | 6.9 | 0.762 | 24.95 | 0.731 | 0.605 | 0.545 | 2.48 | 0.499 | 66 | |
| T5-small#Params.=77M2023.10 | 6.4 | 0.741 | 27.703 | 0.704 | 0.578 | 0.525 | 2.89 | 0.479 | 60.8 | |
| GIT-MolEvaluation protocol=Single-task Specialist Models2024.02 | 5.1 | 0.756 | 26.315 | 0.738 | 0.582 | 0.519 | — | — | 92.8 | |
| Llama2-7BEvaluation protocol=Retrieval-based LLMs (MolReGPT), shots=22024.02 | 2.2 | 0.693 | 36.77 | 0.808 | 0.717 | 0.609 | 4.9 | 0.149 | 76.1 | |
| GPT-3.5-turboEvaluation protocol=LLM-based Generalist Models, shots=02024.02 | 1.9 | 0.489 | 52.13 | 0.705 | 0.462 | 0.367 | 2.05 | 0.479 | 80.2 | |
| GPT-3.5-turbo#Params.=>175B, Evaluation Protocol=zero-shot2023.10 | 1.9 | 0.489 | 52.13 | 0.705 | 0.462 | 0.367 | 2.05 | 0.479 | 80.2 | |
| RNN#Params.=56M2023.10 | 0.5 | 0.652 | 38.09 | 0.591 | 0.4 | 0.362 | 4.55 | 0.409 | 54.2 | |
| TransformerEvaluation protocol=Single-task Specialist Models2024.02 | 0 | 0.499 | 57.66 | 0.48 | 0.32 | 0.217 | 11.32 | 0.277 | 90.6 | |
| Llama2-7BEvaluation protocol=LLM-based Generalist Models, shots=02024.02 | 0 | 0.104 | 84.18 | 0.243 | 0.119 | 0.089 | 42.01 | 0.148 | 63.1 | |
| Transformer#Params.=76M2023.10 | 0 | 0.499 | 57.66 | 0.48 | 0.32 | 0.217 | 11.32 | 0.277 | 90.6 |