Molecule Generation on QM9 (Validity Score)
1,000.2Validity ScorePAIRFLOW
Evaluation Results
| Method | Links | |
|---|---|---|
| PAIRFLOWSampling steps=642025.12 | 1,000.2 | |
| UDLMSampling steps=642025.12 | 1,000.1 | |
| UDLMSampling steps=64, Refinement=DCD2025.12 | 999.4 | |
| RandomSampling steps=642025.12 | 998.6 | |
| PAIRFLOWSampling steps=64, Refinement=DCD2025.12 | 993.2 | |
| PAIRFLOWSampling steps=64, Refinement=Redi2025.12 | 993.1 | |
| UDLMSampling steps=32, Refinement=DCD2025.12 | 993 | |
| UDLMSampling steps=322025.12 | 991.9 | |
| PAIRFLOWSampling steps=322025.12 | 990.9 | |
| RandomSampling steps=322025.12 | 989.9 | |
| PAIRFLOWSampling steps=32, Refinement=DCD2025.12 | 989.3 | |
| PAIRFLOWSampling steps=32, Refinement=Redi2025.12 | 985.6 | |
| PAIRFLOWSampling steps=16, Refinement=DCD2025.12 | 983.7 | |
| UDLMSampling steps=16, Refinement=DCD2025.12 | 981 | |
| UDLMSampling steps=64, Refinement=Redi2025.12 | 978.8 | |
| PAIRFLOWSampling steps=162025.12 | 977.1 | |
| PAIRFLOWSampling steps=16, Refinement=Redi2025.12 | 976.2 | |
| UDLMSampling steps=32, Refinement=Redi2025.12 | 967.5 | |
| PAIRFLOWSampling steps=8, Refinement=DCD2025.12 | 963.1 | |
| RandomSampling steps=162025.12 | 962 | |
| UDLMSampling steps=162025.12 | 953.5 | |
| UDLMSampling steps=8, Refinement=DCD2025.12 | 941.1 | |
| UDLMSampling steps=16, Refinement=Redi2025.12 | 940.5 | |
| PAIRFLOWSampling steps=8, Refinement=Redi2025.12 | 929.1 | |
| PAIRFLOWSampling steps=82025.12 | 921.5 | |
| PAIRFLOWSampling steps=4, Refinement=DCD2025.12 | 891.6 | |
| RandomSampling steps=82025.12 | 858.3 | |
| UDLMSampling steps=8, Refinement=Redi2025.12 | 849.6 | |
| UDLMSampling steps=82025.12 | 826.6 | |
| UDLMSampling steps=4, Refinement=DCD2025.12 | 816.6 | |
| PAIRFLOWSampling steps=4, Refinement=Redi2025.12 | 775.7 | |
| MDLMSampling steps=642025.12 | 736.4 | |
| PAIRFLOWSampling steps=42025.12 | 734.9 | |
| PAIRFLOWSampling steps=2, Refinement=DCD2025.12 | 685.8 | |
| MDLMSampling steps=322025.12 | 662.9 | |
| UDLMSampling steps=4, Refinement=Redi2025.12 | 588.4 | |
| RandomSampling steps=42025.12 | 554.2 | |
| UDLMSampling steps=2, Refinement=DCD2025.12 | 530.8 | |
| MDLMSampling steps=162025.12 | 530 | |
| PAIRFLOWSampling steps=2, Refinement=Redi2025.12 | 512.6 | |
| UDLMSampling steps=42025.12 | 497.6 | |
| PAIRFLOWSampling steps=1, Refinement=DCD2025.12 | 453.8 | |
| PAIRFLOWSampling steps=22025.12 | 416 | |
| PAIRFLOWSampling steps=1, Refinement=Redi2025.12 | 361 | |
| MDLMSampling steps=82025.12 | 347.5 | |
| UDLMSampling steps=1, Refinement=DCD2025.12 | 323 | |
| UDLMSampling steps=2, Refinement=Redi2025.12 | 232.4 | |
| PAIRFLOWSampling steps=12025.12 | 223.4 | |
| RandomSampling steps=22025.12 | 194.6 | |
| MDLMSampling steps=42025.12 | 154.8 | |
| UDLMSampling steps=22025.12 | 125.5 | |
| MDLMSampling steps=22025.12 | 80 | |
| UDLMSampling steps=1, Refinement=Redi2025.12 | 59.7 | |
| MDLMSampling steps=12025.12 | 51.4 | |
| RandomSampling steps=12025.12 | 47.1 | |
| UDLMSampling steps=12025.12 | 17.5 |