Forward Reaction Prediction on Mol-Instructions
91.1Exact MatchMol-LLM
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Mol-LLMwith_graph=true2025.02 | 91.1 | — | — | — | 98.7 | — | — | — | |
| Mol-LLM2026.04 | 90.4 | — | — | — | 98.5 | — | — | — | |
| Mol-LLMwith_graph=false2025.02 | 89.3 | — | — | — | 98.3 | — | — | — | |
| BioT5+2024.02 | 86.4 | 99.3 | 3.403 | 94.9 | 97.5 | 93.5 | 100 | — | |
| BioT5+variant=Reg. & React.2025.02 | 86.4 | — | — | — | 97.5 | — | — | — | |
| LlaSMol2025.02 | 74.3 | — | — | — | 95.5 | — | — | — | |
| MolDAdenoising steps (T)=642026.04 | 66.2 | — | — | — | 90.7 | — | — | — | |
| InstructMol-GS-6.9B2024.02 | 53.6 | 96.7 | 10.851 | 77.6 | 87.8 | 74.1 | 100 | — | |
| InstructMol2025.02 | 53.6 | — | — | — | 87.8 | — | — | — | |
| ChemDFM2026.04 | 30.2 | — | — | — | 80.8 | — | — | — | |
| Text+Chem T5-223M2024.02 | 23.9 | 78.2 | 20.413 | 70.5 | 78.9 | 65.2 | 76.2 | — | |
| InstructMol-G-6.9B2024.02 | 15.3 | 90.6 | 20.155 | 51.9 | 71.7 | 45.7 | 100 | — | |
| Mol-Instructions2025.02 | 5.2 | — | — | — | 29.1 | — | — | — | |
| Mol-Instructions-7B2024.02 | 4.5 | 65.4 | 27.262 | 31.3 | 50.9 | 26.2 | 100 | — | |
| LlaSMol2026.04 | 3.8 | — | — | — | 67.6 | — | — | — | |
| GPT-4shots=5-shot2025.02 | 2.1 | — | — | — | 72.8 | — | — | — | |
| Llama-7BLoRA tuning=true2024.02 | 1.2 | 80.4 | 29.947 | 49.9 | 64.9 | 40.7 | 100 | — | |
| Alpaca-7B2024.02 | 0 | 6.5 | 41.989 | 0.4 | 2.4 | 0.8 | 13.8 | — | |
| Baize-7B2024.02 | 0 | 4.4 | 41.5 | 0.4 | 2.5 | 0.9 | 9.7 | — | |
| ChatGLM-6B2024.02 | 0 | 18.3 | 40.008 | 5 | 10 | 4.4 | 10.8 | — | |
| Llama-7B2024.02 | 0 | 2 | 42.002 | 0.1 | 0.2 | 0.1 | 3.9 | — | |
| Vicuna-7B2024.02 | 0 | 5.7 | 41.69 | 0.7 | 1.6 | 0.6 | 5.9 | — | |
| Galactica-6.7B2024.02 | 0 | 46.8 | 35.021 | 15.6 | 25.7 | 9.7 | 94.6 | — | |
| MolCA2025.02 | 0 | — | — | — | 49.4 | — | — | — | |
| BioT5+variant=Cls. & Trans.2025.02 | 0 | — | — | — | 15.2 | — | — | — | |
| Galactica2025.02 | 0 | — | — | — | 25.7 | — | — | — | |
| 3D-MOLM2025.02 | 0 | — | — | — | 39.1 | — | — | — | |
| ChemDFM2025.02 | 0 | — | — | — | 14.2 | — | — | — | |
| Galactica2026.04 | 0 | — | — | — | 21.5 | — | — | — | |
| 3D-MoLM2026.04 | 0 | — | — | — | 63.9 | — | — | — | |
| Alpaca-7B2026.02 | — | — | — | — | — | — | 13.8 | 0.4 | |
| Baize-7B2026.02 | — | — | — | — | — | — | 9.7 | 0.4 | |
| ChatGLM-6B2026.02 | — | — | — | — | — | — | 10.8 | 5 | |
| COLMSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 84 | 19.37 | — | — | — | — | — | |
| COLMSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 19.57 | — | — | — | — | — | |
| Cuttlefish2026.02 | — | — | — | — | — | — | 100 | 79.2 | |
| Galactica-6.7B2026.02 | — | — | — | — | — | — | 94.6 | 15.6 | |
| GradNormSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 67 | 23.09 | — | — | — | — | — | |
| GradNormSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 73 | 21.21 | — | — | — | — | — | |
| GREATSSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 19.73 | — | — | — | — | — | |
| GREATSSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 82 | 20.56 | — | — | — | — | — | |
| IDSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 20.09 | — | — | — | — | — | |
| IDSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 82 | 20.5 | — | — | — | — | — | |
| IWDSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 19.73 | — | — | — | — | — | |
| IWDSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 19.58 | — | — | — | — | — | |
| Llama-3-8B2026.02 | — | — | — | — | — | — | 3.9 | 0.1 | |
| Mol-Ins.-Llama-22026.02 | — | — | — | — | — | — | 100 | 31.3 | |
| Mol-Ins.-Llama-3.12026.02 | — | — | — | — | — | — | 100 | 75.6 | |
| Mol-LLama-22026.02 | — | — | — | — | — | — | 100 | 72.4 | |
| Mol-LLama-3.12026.02 | — | — | — | — | — | — | 100 | 77.4 | |
| PartitionSelSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 84 | 19.44 | — | — | — | — | — | |
| PartitionSelSubset-fraction=25%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 84 | 19.6 | — | — | — | — | — | |
| Qwen-2.5-7B2026.02 | — | — | — | — | — | — | 95.3 | 16.3 | |
| RandomSubset-fraction=12.5%, Backbone=Qwen2.5-3B, Batch size |St|=1282026.06 | — | 83 | 19.76 | — | — | — | — | — | |
| Vicuna-v1.5-13B2026.02 | — | — | — | — | — | — | 5.9 | 0.7 |