Reagent Prediction on Mol-Instructions
25.7Exact MatchBioT5+
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| BioT5+2024.02 | 25.7 | 0.695 | 12.901 | 0.539 | 0.621 | 0.512 | 100 | — | |
| BioT5+variant=Reg. & React.2025.02 | 25.7 | — | — | — | 0.621 | — | — | — | |
| Mol-LLMwith_graph=true2025.02 | 22.5 | — | — | — | 0.6 | — | — | — | |
| Mol-LLMwith_graph=false2025.02 | 20.2 | — | — | — | 0.586 | — | — | — | |
| Mol-LLM2026.04 | 13.4 | — | — | — | 0.535 | — | — | — | |
| InstructMol-GS-6.9B2024.02 | 12.9 | 0.61 | 19.664 | 0.444 | 0.539 | 0.4 | 100 | — | |
| InstructMol2025.02 | 12.9 | — | — | — | 0.539 | — | — | — | |
| InstructMol-G-6.9B2024.02 | 7 | 0.89 | 24.732 | 0.469 | 0.691 | 0.426 | 100 | — | |
| Mol-Instructions-7B2024.02 | 4.4 | 0.224 | 23.167 | 0.237 | 0.364 | 0.213 | 100 | — | |
| Mol-Instructions2025.02 | 4.4 | — | — | — | 0.364 | — | — | — | |
| MolDAdenoising steps (T)=642026.04 | 2.7 | — | — | — | 0.312 | — | — | — | |
| Alpaca-7B2024.02 | 0 | 0.026 | 29.037 | 0.029 | 0.016 | 0.001 | 18.6 | — | |
| Baize-7B2024.02 | 0 | 0.051 | 30.628 | 0.022 | 0.018 | 0.004 | 9.9 | — | |
| ChatGLM-6B2024.02 | 0 | 0.019 | 29.169 | 0.017 | 0.006 | 0.002 | 7.4 | — | |
| Llama-7B2024.02 | 0 | 0.003 | 28.04 | 0.037 | 0.001 | 0.001 | 0.1 | — | |
| Vicuna-7B2024.02 | 0 | 0.01 | 27.948 | 0.038 | 0.002 | 0.001 | 0.7 | — | |
| Galactica-6.7B2024.02 | 0 | 0.141 | 30.76 | 0.036 | 0.127 | 0.051 | 99.5 | — | |
| Text+Chem T5-223M2024.02 | 0 | 0.225 | 49.323 | 0.039 | 0.186 | 0.052 | 31.3 | — | |
| Llama-7BLoRA tuning=true2024.02 | 0 | 0.283 | 53.51 | 0.136 | 0.294 | 0.106 | 100 | — | |
| MolCA2025.02 | 0 | — | — | — | 0.115 | — | — | — | |
| BioT5+variant=Cls. & Trans.2025.02 | 0 | — | — | — | 0.056 | — | — | — | |
| GPT-4shots=5-shot2025.02 | 0 | — | — | — | 0.228 | — | — | — | |
| Galactica2025.02 | 0 | — | — | — | 0.127 | — | — | — | |
| 3D-MOLM2025.02 | 0 | — | — | — | 0.218 | — | — | — | |
| ChemDFM2025.02 | 0 | — | — | — | 0.099 | — | — | — | |
| LlaSMol2025.02 | 0 | — | — | — | 0.199 | — | — | — | |
| Galactica2026.04 | 0 | — | — | — | 0.134 | — | — | — | |
| LlaSMol2026.04 | 0 | — | — | — | 0.2 | — | — | — | |
| ChemDFM2026.04 | 0 | — | — | — | 0.229 | — | — | — | |
| 3D-MoLM2026.04 | 0 | — | — | — | 0.175 | — | — | — | |
| Alpaca-7B2026.02 | — | — | — | — | — | — | 18.6 | 0.029 | |
| Baize-7B2026.02 | — | — | — | — | — | — | 9.9 | 0.022 | |
| ChatGLM-6B2026.02 | — | — | — | — | — | — | 7.4 | 0.017 | |
| COLMSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.48 | 31.1 | — | — | — | — | — | |
| COLMSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.46 | 32.27 | — | — | — | — | — | |
| Cuttlefish2026.02 | — | — | — | — | — | — | 100 | 0.509 | |
| Galactica-6.7B2026.02 | — | — | — | — | — | — | 99.5 | 0.036 | |
| GradNormSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.19 | 65.4 | — | — | — | — | — | |
| GradNormSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.23 | 58.62 | — | — | — | — | — | |
| GREATSSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.48 | 31.84 | — | — | — | — | — | |
| GREATSSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.5 | 31.37 | — | — | — | — | — | |
| IDSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.49 | 31.79 | — | — | — | — | — | |
| IDSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.47 | 32.5 | — | — | — | — | — | |
| IWDSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.48 | 32.92 | — | — | — | — | — | |
| IWDSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.47 | 33.32 | — | — | — | — | — | |
| Llama-3-8B2026.02 | — | — | — | — | — | — | 0.1 | 0.037 | |
| Mol-Ins.-Llama-22026.02 | — | — | — | — | — | — | 100 | 0.237 | |
| Mol-Ins.-Llama-3.12026.02 | — | — | — | — | — | — | 100 | 0.412 | |
| Mol-LLama-22026.02 | — | — | — | — | — | — | 100 | 0.256 | |
| Mol-LLama-3.12026.02 | — | — | — | — | — | — | 100 | 0.411 | |
| PartitionSelSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.48 | 32.03 | — | — | — | — | — | |
| PartitionSelSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.54 | 28.29 | — | — | — | — | — | |
| Qwen-2.5-7B2026.02 | — | — | — | — | — | — | 99.7 | 0.258 | |
| RandomSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 0.49 | 31.78 | — | — | — | — | — | |
| Vicuna-v1.5-13B2026.02 | — | — | — | — | — | — | 0.7 | 0.038 |