Molecular Property Prediction on QM9 (test)
56muMGCN
Evaluation results
| Method | Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MGCN2023.11 | 56 | 0.03 | — | — | — | 1.12 | 0.038 | — | — | 42.1 | 57.4 | 0.11 | 12.9 | 14.4 | 16.2 | 14.6 | — | — | — | — | 64.2 | 1.89 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PhysNet2023.11 | 52.9 | 0.0615 | — | — | — | 1.39 | 0.028 | — | — | 32.9 | 24.7 | 0.765 | 8.15 | 8.34 | 8.42 | 9.4 | — | — | — | — | 42.5 | 1.37 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Cormorant2026.01 | 38 | — | — | — | — | 2.03 | — | — | — | 34 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 961 | 85 | 16.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2026.01 | 33 | — | — | — | — | 1.7 | — | — | — | 41 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 73 | 235 | 13.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LieConv2026.01 | 32 | — | — | — | — | 2.28 | — | — | — | 30 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 800 | 84 | 16.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++2026.01 | 30 | — | — | — | — | 1.21 | — | — | — | 25 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 331 | 44 | 10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++2023.11 | 29.7 | 0.0435 | — | — | — | 1.21 | 0.023 | — | — | 24.6 | 19.5 | 0.331 | 6.32 | 6.28 | 6.53 | 7.56 | — | — | — | — | 32.6 | 0.98 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EGNN2026.01 | 29 | — | — | — | — | 1.55 | — | — | — | 29 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 106 | 71 | 11.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Molformer2026.01 | 28 | — | — | — | — | 2.05 | — | — | — | 25 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 350 | 41 | 11.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SphereNet2026.01 | 26 | — | — | — | — | 1.12 | — | — | — | 23 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 292 | 46 | 8.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NoisyNodes2026.01 | 25 | — | — | — | — | 1.16 | — | — | — | 20 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 700 | 52 | 9.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SphereNet2023.11 | 24.5 | 0.0449 | — | — | — | 1.12 | 0.0215 | — | — | 22.8 | 18.9 | 0.268 | 6.26 | 6.36 | 6.33 | 7.78 | — | — | — | — | 31.1 | 0.91 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PAMNet (Invariance-preserving)equivariance=false, prediction_mode=direct scalar2023.11 | 24 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEGNN2026.01 | 23 | — | — | — | — | 1.62 | — | — | — | 24 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 660 | 60 | 12.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2023.11 | 21 | 0.124 | — | — | — | 1.616 | 0.034 | — | — | 47 | 39 | 0.158 | 12 | 12 | 12 | 13 | — | — | — | — | 74 | 1.78 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GNS-TAT+NN2026.01 | 21 | — | — | — | — | 1.08 | — | — | — | 17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 650 | 47 | 7.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MACE2026.01 | 15 | — | — | — | — | 1.23 | — | — | — | 22 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 210 | 38 | 6.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| FuncMol2026.01 | 15 | — | — | — | — | 3.64 | — | — | — | 46 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 174 | 36 | 10.3 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNN2023.11 | 12 | 0.045 | — | — | — | 1.28 | 0.024 | — | — | 27.6 | 20.4 | 0.066 | 5.85 | 5.83 | 5.98 | 7.35 | — | — | — | — | 45.7 | 1.01 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNN2026.01 | 12 | — | — | — | — | 1.28 | — | — | — | 28 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 66 | 45 | 7.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PAMNet-sneighborhood=one-hop, equivariance=true2023.11 | 11.3 | 0.0466 | — | — | — | 1.24 | 0.0234 | — | — | 23.9 | 20 | 0.094 | 6.05 | 6.08 | 6.19 | 7.34 | — | — | — | — | 32.4 | 0.87 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EQGAT2026.01 | 11 | — | — | — | — | 2 | — | — | — | 20 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 382 | 53 | 9.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GA-GNN2026.01 | 11 | — | — | — | — | 1.18 | — | — | — | 21 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 63 | 45 | 5.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Equiformer v1version=v12026.01 | 11 | — | — | — | — | 1.26 | — | — | — | 15 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 251 | 46 | 6.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PAMNetneighborhood=two-hop, equivariance=true2023.11 | 10.8 | 0.0447 | — | — | — | 1.17 | 0.0231 | — | — | 22.8 | 19.2 | 0.093 | 5.9 | 5.92 | 6.04 | 7.14 | — | — | — | — | 31 | 0.83 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Equiformer v2version=v22026.01 | 9 | — | — | — | — | 1.21 | — | — | — | 12 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 182 | 39 | 4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MolField2026.01 | 9 | — | — | — | — | 1.16 | — | — | — | 14 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 62 | 21 | 1.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ECFP42017.04 | 4.82 | 34.54 | — | — | — | 241.58 | 30.29 | — | — | — | — | 90.68 | 85.01 | 85.59 | 86.21 | 78.36 | — | — | — | — | — | — | — | — | 2.89 | 3.1 | 3.86 | — | — | — | — | — | — | 1.47 | 53.97 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CM2017.04 | 4.49 | 4.33 | — | — | — | 4.8 | 2.36 | — | — | — | — | 2.83 | 2.98 | 2.99 | 2.99 | 2.97 | — | — | — | — | — | — | — | — | 3.09 | 4.26 | 5.32 | — | — | — | — | — | — | 1.32 | 3.37 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| BAML2017.04 | 4.34 | 3.01 | — | — | — | 3.31 | 1.64 | — | — | — | — | 3.25 | 1.21 | 1.22 | 1.22 | 1.2 | — | — | — | — | — | — | — | — | 2.2 | 2.76 | 3.28 | — | — | — | — | — | — | 0.27 | 2.17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| BOB2017.04 | 4.23 | 2.98 | — | — | — | 3.4 | 1.83 | — | — | — | — | 0.8 | 1.43 | 1.44 | 1.44 | 1.42 | — | — | — | — | — | — | — | — | 2.2 | 2.74 | 3.41 | — | — | — | — | — | — | 0.35 | 2.08 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| HDAD2017.04 | 3.34 | 1.75 | — | — | — | 1.91 | 0.88 | — | — | — | — | 1.35 | 0.58 | 0.59 | 0.59 | 0.59 | — | — | — | — | — | — | — | — | 1.54 | 1.96 | 2.49 | — | — | — | — | — | — | 0.34 | 1.35 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GIN2024.05 | 2.64 | 7.67 | — | — | — | 66.87 | 7.34 | — | — | — | — | 23.35 | 21.48 | 21.59 | 21.96 | 19.53 | — | — | — | — | — | — | — | — | 1.7 | 3.05 | 3.37 | — | — | — | — | — | — | 0.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| R-GIN+FA2024.05 | 2.54 | 2.28 | — | — | — | 5.03 | 1.86 | — | — | — | — | 12.61 | 2.21 | 2.32 | 2.26 | 2.04 | — | — | — | — | — | — | — | — | 1.26 | 1.34 | 1.96 | — | — | — | — | — | — | 0.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SPN2024.05 | 2.32 | 1.77 | — | — | — | 2.77 | 1.36 | — | — | — | — | 10.66 | 1.12 | 1.03 | 1.05 | 0.97 | — | — | — | — | — | — | — | — | 1.26 | 1.19 | 1.89 | — | — | — | — | — | — | 0.57 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| IPR-MPNN2024.05 | 2.01 | 1.36 | — | — | — | 1.96 | 1.03 | — | — | — | — | 8.17 | 0.74 | 0.79 | 0.75 | 0.62 | — | — | — | — | — | — | — | — | 1.07 | 1.03 | 1.61 | — | — | — | — | — | — | 0.45 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PR-MPNN2024.05 | 1.99 | 2.28 | — | — | — | 4.73 | 1.44 | — | — | — | — | 10.41 | 2.23 | 2.31 | 2.66 | 2.24 | — | — | — | — | — | — | — | — | 1.14 | 1.12 | 1.7 | — | — | — | — | — | — | 0.48 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DREW-GIN2024.05 | 1.93 | 1.63 | — | — | — | 2.73 | 1.24 | — | — | — | — | 9.39 | 1.01 | 0.99 | 1.06 | 1.06 | — | — | — | — | — | — | — | — | 1.16 | 1.13 | 1.74 | — | — | — | — | — | — | 0.55 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GG-NN2017.04 | 1.22 | 1.55 | — | — | — | 2.52 | 1.19 | — | — | — | — | 3.99 | 0.83 | 0.86 | 0.81 | 0.78 | — | — | — | — | — | — | — | — | 1.17 | 1.08 | 1.7 | — | — | — | — | — | — | 0.53 | 1.36 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Mean-TeachersLearning Paradigm=Semi-Supervised, Underlying Model Architecture=enn-s2s2019.07 | 1.09 | 1 | — | — | — | 0.77 | 0.86 | — | — | — | — | 0.52 | 1.16 | 0.93 | 0.79 | 0.86 | — | — | — | — | — | — | — | — | 0.99 | 1 | 0.97 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SimSGTBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 1.064 | 2.413 | — | — | — | 2.127 | 2.41 | — | — | — | — | — | 1.948 | 2.42 | 2.416 | 2.416 | — | — | — | — | 4.107 | — | — | — | 2.837 | 4.227 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 40.504 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GraphCLBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 1.035 | 2.321 | — | — | — | 2.063 | 1.747 | — | — | — | — | — | 2.461 | 1.745 | 1.734 | 1.751 | — | — | — | — | 4.523 | — | — | — | 2.03 | 3.667 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 40.725 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Mole-BERTBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 1.031 | 1.918 | — | — | — | 2.19 | 2.508 | — | — | — | — | — | 2.532 | 2.509 | 2.511 | 2.516 | — | — | — | — | 4.24 | — | — | — | 1.477 | 4.127 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 44.374 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GraphMAEBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 1.03 | 2.924 | — | — | — | 4.623 | 2.2 | — | — | — | — | — | 1.411 | 2.207 | 2.208 | 2.207 | — | — | — | — | 4.813 | — | — | — | 2.407 | 6.373 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 41.955 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| InfoGraphLearning Paradigm=Semi-Supervised, Underlying Model Architecture=enn-s2s2019.07 | 1.02 | 0.97 | — | — | — | 0.96 | 1 | — | — | — | — | 0.71 | 0.85 | 0.93 | 0.93 | 0.99 | — | — | — | — | — | — | — | — | 1.02 | 0.99 | 1.01 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| InfoGraph*Learning Paradigm=Semi-Supervised, Underlying Model Architecture=enn-s2s2019.07 | 0.99 | 0.94 | — | — | — | 0.52 | 0.83 | — | — | — | — | 0.49 | 0.44 | 0.58 | 0.57 | 0.54 | — | — | — | — | — | — | — | — | 0.99 | 0.99 | 0.98 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| FC-GSSLBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 0.709 | 0.851 | — | — | — | 0.577 | 0.631 | — | — | — | — | — | 0.49 | 0.633 | 0.635 | 0.636 | — | — | — | — | 2.231 | — | — | — | 1.194 | 2.121 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 36.659 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GraphPAEBackbone=GatedGCN, Pre-training Dataset=ZINC15, Evaluation Protocol=Fine-tuning2026.04 | 0.703 | 0.879 | — | — | — | 0.502 | 0.643 | — | — | — | — | — | 0.51 | 0.639 | 0.639 | 0.641 | — | — | — | — | 2.289 | — | — | — | 1.199 | 2.141 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 36.48 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GC2017.04 | 0.7 | 2.27 | — | — | — | 9.75 | 1.45 | — | — | — | — | 4.73 | 3.02 | 3.16 | 3.19 | 2.95 | — | — | — | — | — | — | — | — | 1.18 | 1.1 | 1.78 | — | — | — | — | — | — | 0.32 | 2.59 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-GNN2023.09 | 0.493 | 0.78 | — | — | — | 0.0012 | 0.27 | — | — | 0.0032 | 0.0036 | 34.1 | 2.32 | 2.08 | 2.23 | 1.94 | — | — | — | — | 0.0049 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-2-3-GNN2023.09 | 0.476 | 0.27 | — | — | — | 0.0002 | 0.0944 | — | — | 0.0034 | 0.0035 | 22.9 | 0.0427 | 0.111 | 0.0419 | 0.0469 | — | — | — | — | 0.0048 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-2-3-GNN2024.10 | 0.476 | 0.27 | — | — | 0.0048 | 0.0002 | 0.0944 | — | — | 0.0034 | 0.0035 | — | 0.0427 | 0.111 | 0.0419 | 0.0469 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 22.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NGNN2024.10 | 0.433 | 0.265 | — | — | 0.0039 | 0.0002 | 0.0811 | — | — | 0.0028 | 0.0028 | — | 0.205 | 0.2 | 0.249 | 0.253 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 20.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NGNN2023.09 | 0.428 | 0.29 | — | — | — | 0.0002 | 0.174 | — | — | 0.0027 | 0.003 | 20.5 | 0.295 | 0.361 | 0.305 | 0.489 | — | — | — | — | 0.0038 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| I2-GNN2023.09 | 0.428 | 0.23 | — | — | — | 0.0001 | 0.073 | — | — | 0.0026 | 0.0027 | 18.64 | 0.211 | 0.206 | 0.269 | 0.261 | — | — | — | — | 0.0038 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 4-IDMPNN2024.10 | 0.398 | 0.226 | — | — | 0.004 | 0.0001 | 0.089 | — | — | 0.0026 | 0.0029 | — | 0.0189 | 0.0152 | 0.016 | 0.0159 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Deep LRP2023.09 | 0.364 | 0.298 | — | — | — | 0.0006 | 0.129 | — | — | 0.0025 | 0.0028 | 19.3 | 0.413 | 0.413 | 0.413 | 0.413 | — | — | — | — | 0.0035 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DeepLRP2024.10 | 0.364 | 0.298 | — | — | 0.0035 | 0.0006 | 0.129 | — | — | 0.0025 | 0.0028 | — | 0.413 | 0.413 | 0.413 | 0.413 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 19.3 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MPNN2024.10 | 0.358 | 0.89 | — | — | 0.0066 | 0.0022 | 0.42 | — | — | 0.0054 | 0.0062 | — | 2.05 | 2 | 2.02 | 2.02 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 28.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| KP-GIN+2024.10 | 0.358 | 0.233 | — | — | 0.0033 | 0.0002 | 0.0869 | — | — | 0.0024 | 0.0024 | — | 0.0682 | 0.0553 | 0.0575 | 0.0484 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 16.49 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 2-DRFWL(2) GNN2023.09 | 0.346 | 0.222 | — | — | — | 0.0002 | 0.0901 | — | — | 0.0023 | 0.0023 | 15.04 | 0.156 | 0.153 | 0.145 | 0.156 | — | — | — | — | 0.0032 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Supervised baseline (enn-s2s)Learning Paradigm=Supervised, Underlying Model Architecture=enn-s2s2019.07 | 0.3201 | 0.5792 | — | — | — | 0.0007 | 0.2368 | — | — | — | — | 10.0469 | 0.3204 | 0.2934 | 0.2722 | 0.2948 | — | — | — | — | — | — | — | — | 0.006 | 0.0062 | 0.0091 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PST2024.10 | 0.319 | 0.189 | — | — | 0.0031 | 0.0001 | 0.0777 | — | — | 0.0022 | 0.0022 | — | 0.127 | 0.13 | 0.128 | 0.13 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 13.08 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| enn-s2sensemble_size=12017.04 | 0.3 | 0.92 | — | — | — | 1.27 | 0.8 | — | — | — | — | 0.15 | 0.45 | 0.45 | 0.39 | 0.44 | — | — | — | — | — | — | — | — | 0.99 | 0.87 | 1.6 | — | — | — | — | — | — | 0.19 | 0.68 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DTNN2023.09 | 0.244 | 0.95 | — | — | — | 0.0017 | 2.43 | — | — | 0.0039 | 0.0051 | 17 | 2.43 | 2.43 | 2.43 | 2.43 | — | — | — | — | 0.0112 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DTNN2024.10 | 0.244 | 0.95 | — | — | 0.0112 | 0.0017 | 0.27 | — | — | 0.0039 | 0.0051 | — | 2.43 | 2.43 | 2.43 | 2.43 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PPGN2023.09 | 0.231 | 0.382 | — | — | — | 0.0064 | 0.184 | — | — | 0.0028 | 0.0029 | 16.07 | 0.234 | 0.234 | 0.229 | 0.238 | — | — | — | — | 0.0041 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PPGN2024.10 | 0.231 | 0.382 | — | — | 0.0041 | 0.0006 | 0.184 | — | — | 0.0028 | 0.0029 | — | 0.234 | 0.234 | 0.229 | 0.238 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 16.7 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| enn-s2s-ens5ensemble_size=52017.04 | 0.2 | 0.68 | — | — | — | 1.1 | 0.62 | — | — | — | — | 0.14 | 0.33 | 0.34 | 0.3 | 0.34 | — | — | — | — | — | — | — | — | 0.74 | 0.65 | 1.23 | — | — | — | — | — | — | 0.15 | 0.52 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Non-pretrained ZATOM-1# Params=80M + 20M, Learning protocol=Unoptimized multi-task learning, Pre-training configuration=Non-pretrained2026.02 | 0.157 | — | — | — | 72.3 | 2.89 | 0.064 | — | — | — | — | 4.72 | — | — | — | — | — | — | — | — | — | — | — | — | 54 | 49 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.14 | 45.5 | 44.7 | 45.2 | 45.8 | — | — | — | — | — | — | — | — | — | |
| Jointly pretrained ZATOM-1, K = L/2# Params=80M + 20M, Learning protocol=Unoptimized multi-task learning, Pre-training configuration=Jointly pretrained, Trunk layer configuration=K = L/22026.02 | 0.121 | — | — | — | 51.2 | 2.01 | 0.044 | — | — | — | — | 3.96 | — | — | — | — | — | — | — | — | — | — | — | — | 37 | 34 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.099 | 24.1 | 23.3 | 23.5 | 23.4 | — | — | — | — | — | — | — | — | — | |
| Jointly pretrained ZATOM-1-XL# Params=300M + 20M, Learning protocol=Unoptimized multi-task learning, Pre-training configuration=Jointly pretrained2026.02 | 0.11 | — | — | — | 53.1 | 2.14 | 0.046 | — | — | — | — | 3.75 | — | — | — | — | — | — | — | — | — | — | — | — | 38 | 37 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.104 | 26.6 | 26.2 | 29.2 | 26.6 | — | — | — | — | — | — | — | — | — | |
| Benchmark (Faber et al.)Notes=Aggregate of best models from Faber et al. 20172018.12 | 0.101 | 0.161 | — | — | 0.087 | 1.9 | 0.044 | — | — | 0.055 | 0.064 | — | 0.025 | — | — | — | 2.71 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| QM9-pretrained ZATOM-1# Params=80M + 20M, Learning protocol=Unoptimized multi-task learning, Pre-training configuration=QM9-pretrained2026.02 | 0.1 | — | — | — | 49.5 | 2.04 | 0.044 | — | — | — | — | 3.63 | — | — | — | — | — | — | — | — | — | — | — | — | 36 | 34 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.095 | 23.1 | 23.1 | 23.5 | 22.6 | — | — | — | — | — | — | — | — | — | |
| Jointly pretrained ZATOM-1# Params=80M + 20M, Learning protocol=Unoptimized multi-task learning, Pre-training configuration=Jointly pretrained2026.02 | 0.09 | — | — | — | 46.2 | 1.98 | 0.041 | — | — | — | — | 3.29 | — | — | — | — | — | — | — | — | — | — | — | — | 34 | 32 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.091 | 23.3 | 23 | 24 | 23.3 | — | — | — | — | — | — | — | — | — | |
| AIM-MTL-ScalarLearning protocol=Unoptimized multi-task learning2026.02 | 0.089 | — | — | — | — | 9.82 | 0.103 | — | — | — | — | 4.18 | — | — | — | — | — | — | — | — | — | — | — | — | 59 | 71 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.268 | 113 | 112 | 112 | 112 | — | — | — | — | — | — | — | — | — | |
| AIM-MTL-MatrixLearning protocol=Unoptimized multi-task learning2026.02 | 0.088 | — | — | — | — | 12.2 | 0.103 | — | — | — | — | 4.07 | — | — | — | — | — | — | — | — | — | — | — | — | 61 | 72 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.251 | 112 | 118 | 116 | 116 | — | — | — | — | — | — | — | — | — | |
| OGE-Aug2024.10 | 0.0822 | 0.159 | — | — | 0.002 | 0.0001 | 0.0681 | — | — | 0.0014 | 0.0014 | — | 0.0526 | 0.0356 | 0.0439 | 0.0441 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 5.55 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| AIM-STLLearning protocol=Unoptimized single-task learning2026.02 | 0.067 | — | — | — | — | 4.54 | 0.072 | — | — | — | — | 0.503 | — | — | — | — | — | — | — | — | — | — | — | — | 61 | 54 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.181 | 66.2 | 63.9 | 64.2 | 58.8 | — | — | — | — | — | — | — | — | — | |
| TFNData Partition=Alternative2022.06 | 0.064 | 0.223 | — | — | 58 | — | 0.101 | — | — | 40 | 38 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TFN2021.02 | 0.064 | 0.223 | — | — | — | — | 0.101 | — | — | — | — | — | — | — | — | — | — | — | — | — | 58 | — | — | — | 40 | 38 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TFN2021.10 | 0.064 | 0.223 | — | — | — | — | 0.101 | — | — | 40 | 38 | — | — | — | — | — | — | — | — | — | 58 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TFNLinear steerable convolution=true2022.12 | 0.064 | 0.223 | — | — | — | — | 0.101 | — | — | 40 | 38 | — | — | — | — | — | — | — | — | — | 58 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PhysNet2024.02 | 0.053 | 0.062 | 32.9 | 24.7 | 42.5 | 1.39 | 0.028 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PhysNet2026.02 | 0.0529 | 0.0615 | — | — | 42.5 | 1.39 | 0.028 | — | — | 32.9 | 24.7 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 11.67 | — | — | — | 76.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr2024.02 | 0.051 | 0.142 | 35 | 33 | 53 | — | 0.052 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-TransformerData Partition=Alternative2022.06 | 0.051 | 0.142 | — | — | 53 | — | 0.054 | — | — | 35 | 33 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr.2021.02 | 0.051 | 0.142 | — | — | — | — | 0.054 | — | — | — | — | — | — | — | — | — | — | — | — | — | 53 | — | — | — | 35 | 33 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr.2021.10 | 0.051 | 0.142 | — | — | — | — | 0.054 | — | — | 35 | 33 | — | — | — | — | — | — | — | — | — | 53 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr.2022.12 | 0.051 | 0.142 | — | — | — | — | 0.054 | — | — | 35 | 33 | — | — | — | — | — | — | — | — | — | 53 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MEGNet-SimpleFeatures=Atomic number, expanded distance, no dummy states, Blocks=32018.12 | 0.05 | 0.081 | — | — | 0.066 | 1.43 | 0.029 | — | — | 0.043 | 0.044 | 0.302 | 0.012 | 0.013 | 0.012 | 0.012 | 1.18 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| L1Net2021.02 | 0.043 | 0.088 | — | — | — | 1.56 | 0.031 | — | — | — | — | 0.354 | 13 | 14 | 14 | 14 | — | — | — | — | 68 | — | — | — | 46 | 35 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| L1Net2021.10 | 0.043 | 0.088 | — | — | — | 1.56 | 0.031 | — | — | 46 | 35 | 0.354 | 13 | 14 | 14 | 14 | — | — | — | — | 68 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| L1NetLinear steerable convolution=true2022.12 | 0.043 | 0.088 | — | — | — | 1.56 | 0.031 | — | — | 46 | 35 | 0.354 | 13 | 14 | 14 | 14 | — | — | — | — | 68 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| InfoGraph2026.02 | 0.041 | 0.099 | — | — | 72.2 | 1.69 | 0.03 | — | — | 48.1 | 38.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 19.08 | — | — | — | 11.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LieTF2026.02 | 0.041 | 0.082 | — | — | 51 | 2.1 | 0.035 | — | — | 33 | 27 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 19.58 | — | — | — | 44.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MEGNet-FullFeatures=Full (all listed features in Table 1), Structure=Property-specific optimized blocks (1 to 5)2018.12 | 0.04 | 0.083 | — | — | 0.061 | 1.4 | 0.03 | — | — | 0.038 | 0.031 | 0.265 | 0.009 | 0.01 | 0.01 | 0.01 | 1.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Type PredictionPretraining=Type Prediction, Backbone=SchNet2024.05 | 0.04 | 0.084 | — | — | — | 2.001 | 0.034 | — | — | — | — | — | 18.86 | — | — | — | — | — | — | — | — | — | — | — | 34.55 | 30.65 | 56.07 | 18.79 | 19.39 | 19.29 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 20.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EdgePred2026.02 | 0.039 | 0.086 | — | — | 58.2 | 1.81 | 0.038 | — | — | 37.4 | 31.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 18.92 | — | — | — | 11.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GPT-GNN2026.02 | 0.039 | 0.103 | — | — | 54.1 | 1.75 | 0.032 | — | — | 35.7 | 28.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 18.17 | — | — | — | 15.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — |