De Novo Molecular Generation on ZINC Curated 22 (test)
1Validity (%)SoftBD
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| SoftBDp (nucleus sampling probability)=0.95, τ (softmax temperature)=0.9, K_sample=22026.01 | 1 | 0.984 | 0.935 | 0.998 | 0.844 | |
| SoftBDp (nucleus sampling probability)=0.95, τ (softmax temperature)=1, K_sample=22026.01 | 1 | 0.994 | 0.928 | 0.997 | 0.851 | |
| SoftBDp (nucleus sampling probability)=0.95, τ (softmax temperature)=1.1, K_sample=22026.01 | 1 | 0.996 | 0.919 | 0.996 | 0.858 | |
| SoftBDp (nucleus sampling probability)=0.9, τ (softmax temperature)=0.9, K_sample=22026.01 | 1 | 0.9 | 0.949 | 0.999 | 0.829 | |
| SoftBDp (nucleus sampling probability)=0.9, τ (softmax temperature)=1, K_sample=22026.01 | 1 | 0.96 | 0.94 | 0.998 | 0.839 | |
| SoftBDp (nucleus sampling probability)=0.9, τ (softmax temperature)=1.1, K_sample=22026.01 | 1 | 0.98 | 0.933 | 0.998 | 0.846 | |
| SoftBDp (nucleus sampling probability)=0.9, τ (softmax temperature)=1.2, K_sample=22026.01 | 1 | 0.991 | 0.924 | 0.997 | 0.852 | |
| SoftBDp (nucleus sampling probability)=0.9, τ (softmax temperature)=1.3, K_sample=22026.01 | 1 | 0.993 | 0.917 | 0.996 | 0.858 | |
| GenMolParameters=89M2026.01 | 0.999 | 0.96 | 0.852 | 0.978 | 0.817 | |
| SoftBDp (nucleus sampling probability)=0.95, τ (softmax temperature)=1.2, K_sample=22026.01 | 0.999 | 0.998 | 0.908 | 0.993 | 0.867 | |
| SoftBDp (nucleus sampling probability)=0.95, τ (softmax temperature)=1.3, K_sample=22026.01 | 0.999 | 0.998 | 0.889 | 0.989 | 0.871 | |
| SoftBDp (nucleus sampling probability)=1, τ (softmax temperature)=0.9, K_sample=22026.01 | 0.998 | 1 | 0.871 | 0.985 | 0.871 | |
| SoftBDp (nucleus sampling probability)=1, τ (softmax temperature)=1, K_sample=22026.01 | 0.996 | 1 | 0.847 | 0.978 | 0.878 | |
| SoftBDp (nucleus sampling probability)=1, τ (softmax temperature)=1.1, K_sample=22026.01 | 0.991 | 1 | 0.817 | 0.965 | 0.883 | |
| SoftBDp (nucleus sampling probability)=1, τ (softmax temperature)=1.2, K_sample=22026.01 | 0.983 | 1 | 0.777 | 0.942 | 0.888 | |
| SoftBDp (nucleus sampling probability)=1, τ (softmax temperature)=1.3, K_sample=22026.01 | 0.967 | 1 | 0.729 | 0.911 | 0.893 | |
| SAFE-GPTParameters=87M2026.01 | 0.932 | 1 | 0.544 | 0.783 | 0.879 |