Table 3. Structures of molecules predicted, synthesized and tested for gelation property. % likelihood is the average probability from SVM, RF and NN models that the prediction is as indicated.
Compound | Prediction (% likelihood) | Measurement |
No (85%) | No | |
No (85%) | No | |
No (85%) | No | |
No (82%) | No | |
No (83%) | No | |
Yes (83%) | Yes | |
Yes (75%) | Yes | |
Yes (79%) | Yes | |
Yes (63%) | Yes |