Controllable molecular generation on DFT unseen targets: Ei, EPS (test)
99.54ValidityLSTM-HC
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| LSTM-HCtraining=task-specific2026.05 | 99.54 | — | 0.8294 | 0.9388 | 4.0644 | 1.0602 | 1.2078 | 1.134 | |
| CoMolegenerator=frozen, embeddings=convex combinations of trained DFT task embeddings2026.05 | 91.82 | 90.37 | 0.8537 | 0.642 | 15.5045 | 0.7231 | 0.761 | 0.7421 | |
| Graph DiTtraining=task-specific2026.05 | 60.76 | 78.58 | 0.8654 | 0.9124 | 5.6182 | 0.4586 | 0.4868 | 0.4727 | |
| DeFoGtraining=task-specific2026.05 | 56.24 | 49.48 | 0.8811 | 0.7238 | 7.4383 | 0.6921 | 0.6674 | 0.6768 | |
| DiGresstraining=task-specific2026.05 | 54.6 | 46.3 | 0.91 | 0.359 | 15.3168 | 0.74 | 0.8143 | 0.7772 |