Molecular Generation on QM9 (Distribution Similarity Metrics)
0.0653MMD Bond Lengths (C-H: 1.0)EDM
Evaluation Results
| Method | Links | ||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| EDM2023.11 | 0.0653 | 0.0956 | 0.0757 | 0.1755 | 0.1137 | 0.0668 | 0.1736 | 0.1545 | 0.1749 | 0.3237 | 0.1003 | 0.0025 | 0.2254 | 0.2059 | 0.1082 | 0.0056 | 0.1521 | 0.0468 | 0.2728 | 0.2339 | 0.0002 | 0.0057 | |
| Symphony2023.11 | 0.0739 | 0.3254 | 0.2571 | 0.3086 | 0.1032 | 0.3033 | 0.3707 | 0.2872 | 0.4142 | 0.5938 | 0.2165 | 0.2668 | 0.1111 | 0.15 | 0.33 | 0.0282 | 0.1481 | 0.2525 | 0.3631 | 0.0953 | 0.0003 | 0.0039 | |
| G-SphereNet2023.11 | 0.1334 | 1.0503 | 0.6082 | 0.4279 | 0.166 | 2.0812 | 0.4949 | 0.1307 | 0.8574 | 2.1197 | 0.621 | 1.2004 | 1.1209 | 0.8361 | 1.6772 | 0.003 | 1.3461 | 0.2403 | 0.9171 | 0.6141 | 0.0026 | 0.1016 | |
| G-SchNet2023.11 | 0.3817 | 0.253 | 0.5315 | 0.2999 | 0.5968 | 0.2628 | 0.5828 | 0.7899 | 0.2051 | 0.4194 | 0.4333 | 0.064 | 0.2045 | 0.1732 | 0.0954 | 0.0487 | 0.1967 | 0.1788 | 0.161 | 0.2105 | 0.0011 | 0.015 |