Molecular Property Prediction on QM9
0CvQM9*
Evaluation results
| Method | Links | |||||||||||||||||||||||||||
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| QM9*2026.04 | 0 | — | — | — | — | — | 36 | — | — | — | 0.043 | — | — | — | 0.1 | 64 | 39 | — | — | — | — | — | — | — | — | — | — | |
| JMP-LModel Parameters=235M, Pretraining Structures=120M (L), Pretraining GPU-hours=34,400, Total hours (10 tasks)=> 34, 4002026.03 | 0.017 | 2.9 | 2.8 | 4.3 | 2.8 | 8.8 | 8.6 | 19.1 | — | 0.9 | — | 0.032 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| JMP-SModel Parameters=27M, Pretraining Structures=120M (L), Pretraining GPU-hours=5,700, Total hours (10 tasks)=> 5, 7002026.03 | 0.018 | 3.3 | 3.3 | 4.5 | 3.3 | 11.1 | 10.8 | 23.1 | — | 1 | — | 0.037 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CGT-SCDModel Parameters=17M, Pretraining Structures=3.4M (U), Pretraining GPU-hours=1,308, Finetuning GPU-h/task=96, Total hours (10 tasks)=2,2682026.03 | 0.019 | 3.96 | 4.11 | 5.29 | 4 | 9.65 | 9.05 | 19.7 | — | 1.22 | — | 0.0383 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SphereNetgroup=baselines_22023.04 | 0.021 | 6 | 7 | 8 | 6 | 23 | 18 | 32 | — | 1.12 | 0.026 | 0.046 | 0.292 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CT-SCDModel Parameters=10M, Pretraining Structures=3.4M (U), Pretraining GPU-hours=298, Finetuning GPU-h/task=46, Total hours (10 tasks)=7582026.03 | 0.021 | 3.58 | 3.5 | 5.29 | 3.52 | 12.7 | 11.5 | 24.5 | — | 1.18 | — | 0.0377 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LEFTNetgroup=baselines_22023.04 | 0.022 | 5 | 5 | 6 | 5 | 23 | 18 | 39 | — | 1.19 | 0.011 | 0.039 | 0.094 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++2021.02 | 0.023 | 6.32 | 6.28 | 7.56 | 6.53 | 24.6 | 19.5 | 32.6 | — | 1.21 | 0.03 | 0.044 | 0.331 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++2022.02 | 0.023 | 6.32 | 6.28 | 7.56 | 6.53 | 24.6 | 19.5 | 32.6 | — | 1.21 | 0.0297 | 0.0435 | 0.331 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LEFTNetgroup=baselines_12023.04 | 0.023 | 6 | 7 | 7 | 6 | 24 | 18 | 40 | — | 1.33 | 0.012 | 0.048 | 0.109 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++group=baselines_22023.04 | 0.023 | 6 | 6 | 8 | 7 | 25 | 20 | 33 | — | 1.21 | 0.03 | 0.044 | 0.331 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EquiformerV2Model Parameters=11.2M, Pretraining Structures=0, Pretraining GPU-hours=0, Finetuning GPU-h/task=137, Total hours (10 tasks)=1,3702026.03 | 0.023 | 6.17 | 6.49 | 7.57 | 6.22 | 14 | 13 | 29 | — | 1.47 | — | 0.05 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 2-F-DisGNNorder=22023.02 | 0.0233 | 7.33 | 7.37 | 8.56 | 7.36 | 21.81 | 21.22 | 31.3 | — | 1.26 | 0.01 | 0.0431 | 0.0299 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNNaveraging=averaged over three random splits2021.02 | 0.024 | 5.85 | 5.83 | 7.35 | 5.98 | 27.6 | 20.4 | 45.7 | — | 1.28 | 0.012 | 0.045 | 0.066 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNN2022.02 | 0.024 | 5.85 | 5.83 | 7.35 | 5.98 | 27.6 | 20.4 | 45.7 | — | 1.28 | 0.012 | 0.045 | 0.066 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNNgroup=baselines_22023.04 | 0.024 | 6 | 6 | 7 | 7 | 28 | 20 | 46 | — | 1.28 | 0.012 | 0.045 | 0.066 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNN2026.01 | 0.024 | — | — | — | — | 27 | 20 | 45 | — | — | 0.012 | 0.045 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PaiNN2025.12 | 0.024 | 5.85 | 5.83 | 7.35 | 5.98 | 27.6 | 20.4 | 45.7 | — | 1.28 | 0.012 | 0.045 | — | 0.066 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet2023.02 | 0.0249 | 8.02 | 7.89 | 8.98 | 8.11 | 27.8 | 19.7 | 34.8 | — | 1.29 | 0.0286 | 0.0469 | 0.331 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Equiformergroup=baselines_12023.04 | 0.025 | 10 | 11 | 10 | 10 | 17 | 16 | 33 | — | 1.32 | 0.014 | 0.056 | 0.227 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Cormorant2021.02 | 0.026 | 22 | 21 | 20 | 21 | 34 | 38 | 38 | — | 2.03 | 0.038 | 0.085 | 0.961 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Cormorant2022.02 | 0.026 | 22 | 21 | 20 | 21 | 34 | 38 | 61 | — | 2.027 | 0.038 | 0.085 | 0.961 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ET2022.02 | 0.026 | 6.15 | 6.38 | 7.62 | 6.16 | 20.3 | 17.5 | 36.1 | — | 1.84 | 0.011 | 0.059 | 0.033 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Cormorantgroup=baselines_12023.04 | 0.026 | 22 | 21 | 20 | 21 | 34 | 38 | 61 | — | 2.03 | 0.038 | 0.085 | 0.961 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ClofNetgroup=baselines_22023.04 | 0.026 | 8 | 8 | 9 | 8 | 33 | 25 | 49 | — | 1.59 | 0.038 | 0.053 | 0.425 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Cormorant2026.01 | 0.026 | — | — | — | — | 34 | 38 | 61 | — | — | 0.038 | 0.085 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TorchMD-net2025.12 | 0.026 | 6.15 | 6.38 | 7.62 | 6.16 | 20.3 | 17.5 | 36.1 | — | 1.84 | 0.011 | 0.059 | — | 0.033 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GoMS_MPNN2025.12 | 0.026 | 5.9 | 5.99 | 7.8 | 6.32 | 18.3 | 16.4 | 36 | — | 1.28 | 0.015 | 0.053 | — | 0.066 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GoMS_GT2025.12 | 0.026 | 5.75 | 6.01 | 7.3 | 6.16 | 17.5 | 16 | 30.1 | — | 1.2 | 0.013 | 0.048 | — | 0.034 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Baseline (ET)Model Parameters=7M, Pretraining Structures=0, Pretraining GPU-hours=02026.03 | 0.026 | 6.15 | 6.38 | 7.62 | 6.16 | 20.3 | 17.5 | 36.1 | — | 1.84 | — | 0.059 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ClofNetgroup=baselines_12023.04 | 0.027 | 8 | 9 | 9 | 9 | 33 | 25 | 53 | — | 1.23 | 0.04 | 0.063 | 0.61 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EQGATgroup=baselines_12023.04 | 0.027 | 13 | 13 | 12 | 13 | 26 | 22 | 44 | — | 1.5 | 0.014 | 0.063 | 0.257 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PhysNet2021.02 | 0.028 | 8.15 | 8.34 | 9.4 | 8.42 | 32.9 | 24.7 | 42.5 | — | 1.39 | 0.053 | 0.062 | 0.765 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| PhysNet2022.02 | 0.028 | 8.15 | 8.34 | 9.4 | 8.42 | 32.9 | 24.7 | 42.5 | — | 1.39 | 0.0529 | 0.0615 | 0.765 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| L1Net2026.01 | 0.03 | — | — | — | — | 46 | 45 | 68 | — | — | 0.038 | 0.088 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DimeNet++*2026.01 | 0.03 | — | — | — | — | 25 | 20 | 33 | — | — | 0.03 | 0.044 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| L1Net2021.02 | 0.031 | 13.46 | 13.83 | 13.99 | 14.36 | 46 | 34.6 | 67.5 | — | 1.56 | 0.043 | 0.088 | 0.354 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EGNN2022.02 | 0.031 | 11 | 12 | 12 | 12 | 29 | 25 | 48 | — | 1.55 | 0.029 | 0.071 | 0.106 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EGNNgroup=baselines_12023.04 | 0.031 | 11 | 12 | 12 | 12 | 29 | 25 | 48 | — | 1.55 | 0.029 | 0.071 | 0.106 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEGNNgroup=baselines_12023.04 | 0.031 | 15 | 13 | 15 | 16 | 24 | 21 | 42 | — | 1.62 | 0.023 | 0.06 | 0.66 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EGNN2026.01 | 0.031 | — | — | — | — | 29 | 25 | 48 | — | — | 0.029 | 0.071 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEGNN2026.01 | 0.031 | — | — | — | — | 24 | 21 | 42 | — | — | 0.023 | 0.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2021.02 | 0.033 | 14 | 19 | 14 | 14 | 41 | 34 | 63 | — | 1.7 | 0.033 | 0.235 | 0.073 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2022.02 | 0.033 | 14 | 19 | 14 | 14 | 41 | 34 | 63 | — | 1.7 | 0.033 | 0.235 | 0.073 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Schnetgroup=baselines_22023.04 | 0.033 | 14 | 19 | 14 | 14 | 41 | 34 | 63 | — | 1.7 | 0.033 | 0.235 | 0.073 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Schnet2026.01 | 0.033 | — | — | — | — | 41 | 34 | 63 | — | — | 0.033 | 0.235 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2025.12 | 0.034 | 14 | 19 | 14 | 14 | 41 | 34 | 63 | — | 1.786 | 0.033 | 0.235 | — | 0.073 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ESAN2025.12 | 0.034 | 12 | 12 | 13 | 12 | 28 | 24 | 38 | — | 1.53 | 0.02 | 0.069 | — | 0.096 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LieTFvariant=LieTransformer-T3+SO3 Aug2022.02 | 0.035 | 17 | 16 | 19 | 17 | 33 | 27 | 51 | — | 2.1 | 0.041 | 0.082 | 0.448 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MGCN2019.06 | 0.038 | 0.0129 | 0.0144 | 0.0146 | 0.0162 | 0.0421 | 0.0574 | 0.0642 | 1.67 | 0.0011 | 0.11 | 0.056 | 0.03 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LieConvgroup=baselines_12023.04 | 0.038 | 19 | 19 | 22 | 24 | 30 | 25 | 49 | — | 2.28 | 0.032 | 0.084 | 0.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LieConv2026.01 | 0.038 | — | — | — | — | 30 | 25 | 49 | — | — | 0.032 | 0.084 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CORDSResample=true2026.01 | 0.039 | — | — | — | — | 32 | 30 | 50 | — | — | 0.086 | 0.085 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| enn-s2s2019.06 | 0.04 | 0.0194 | 0.0194 | 0.0168 | 0.0189 | 0.0426 | 0.0374 | 0.0688 | 1.9 | 0.0015 | 0.18 | 0.03 | 0.092 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NMPgroup=baselines_12023.04 | 0.04 | 20 | 20 | 19 | 17 | 43 | 38 | 69 | — | 1.5 | 0.03 | 0.092 | 0.18 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NMP2026.01 | 0.04 | — | — | — | — | 43 | 38 | 69 | — | — | 0.03 | 0.092 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| KRR+HDAD2019.06 | 0.044 | 0.0251 | — | — | — | 0.0662 | 0.0842 | 0.107 | 23.1 | 0.0019 | 1.62 | 0.334 | 0.175 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr.group=baselines_12023.04 | 0.054 | — | — | — | — | 35 | 33 | 53 | — | — | 0.051 | 0.142 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SE(3)-Tr.2026.01 | 0.054 | — | — | — | — | 35 | 33 | 53 | — | — | 0.051 | 0.142 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SchNet2019.06 | 0.067 | 0.0134 | 0.0189 | 0.0196 | 0.0182 | 0.0507 | 0.0372 | 0.0795 | 3.83 | 0.0017 | 0.27 | 0.071 | 0.073 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GG2019.06 | 0.084 | 0.0421 | — | — | — | 0.0567 | 0.0628 | 0.0877 | 6.22 | 0.0043 | 6.3 | 0.247 | 0.161 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| DTNN2019.06 | 0.089 | 0.0364 | 0.0377 | 0.0385 | 0.0357 | 0.0982 | 0.1053 | 0.1502 | 4.23 | 0.0031 | 0.3 | 0.257 | 0.131 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 2-DRFWL(2) GNN2023.09 | 0.0901 | 0.156 | 0.153 | 0.156 | 0.145 | 0.0023 | 0.0023 | 0.0032 | — | 0.0002 | 0.346 | 0.222 | 15.04 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| KRR+BOB2019.06 | 0.092 | 0.0667 | — | — | — | 0.0948 | 0.122 | 0.148 | 13.2 | 0.0036 | 0.98 | 0.423 | 0.298 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-2-3-GNN2023.09 | 0.0944 | 0.0427 | 0.111 | 0.0469 | 0.0419 | 0.0034 | 0.0035 | 0.0048 | — | 0.0002 | 0.476 | 0.27 | 22.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-2-GNN2023.09 | 0.0989 | 0.0357 | 0.107 | 0.14 | 0.07 | 0.0033 | 0.0035 | 0.0047 | — | 0.0002 | 0.492 | 0.27 | 21.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TFNgroup=baselines_12023.04 | 0.101 | — | — | — | — | 40 | 38 | 58 | — | — | 0.064 | 0.223 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| TFN2026.01 | 0.104 | — | — | — | — | 40 | 38 | 58 | — | — | 0.064 | 0.223 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SSWL+ GNNlayers=5, embedding size=64, batch size=642023.09 | 0.1083 | 0.11 | 0.106 | 0.115 | 0.12 | 0.003 | 0.0029 | 0.0041 | — | 0.0002 | 0.418 | 0.271 | 18.36 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SLFWL(2) GNNlayers=5, embedding size=64, batch size=642023.09 | 0.1167 | 0.083 | 0.121 | 0.103 | 0.124 | 0.0031 | 0.0032 | 0.0045 | — | 0.0002 | 0.435 | 0.289 | 18.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LFWL(2) GNNlayers=5, embedding size=64, batch size=642023.09 | 0.1192 | 0.144 | 0.143 | 0.164 | 0.164 | 0.0033 | 0.0033 | 0.0046 | — | 0.0002 | 0.439 | 0.315 | 19.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CORDSResample=false2026.01 | 0.142 | — | — | — | — | 72 | 70 | 99 | — | — | 0.24 | 0.35 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| 1-GNN2023.09 | 0.27 | 2.32 | 2.08 | 1.94 | 2.23 | 0.0032 | 0.0036 | 0.0049 | — | 0.0012 | 0.493 | 0.78 | 34.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| AtomPairrepetitions=5, hyperparameters=shared2026.04 | 0.323 | 1.377 | — | — | 1.365 | — | — | 0.007 | — | 0.002 | 0.591 | 0.674 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| HDCrepetitions=5, hyperparameters=shared2026.04 | 0.386 | 0.578 | — | — | 0.606 | — | — | 0.008 | — | 0.001 | 0.607 | 0.692 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| RF+BAML2019.06 | 0.451 | 0.2 | — | — | — | 0.107 | 0.118 | 0.141 | 2.71 | 0.0132 | 51.1 | 0.434 | 0.638 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Morganrepetitions=5, hyperparameters=shared2026.04 | 0.818 | 7.251 | — | — | 7.195 | — | — | 0.007 | — | 0.005 | 0.575 | 1.834 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Torsionrepetitions=5, hyperparameters=shared2026.04 | 0.997 | 10.073 | — | — | 10.075 | — | — | 0.008 | — | 0.006 | 0.67 | 2.243 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EQUIMF2026.04 | 1.011 | — | — | — | — | — | 494 | — | — | — | 1.08 | — | — | — | 2.37 | 594 | 322 | — | — | — | — | — | — | — | — | — | — | |
| EQUIFM2026.04 | 1.038 | — | — | — | — | — | 545 | — | — | — | 1.112 | — | — | — | 2.45 | 599 | 337 | — | — | — | — | — | — | — | — | — | — | |
| EDM2026.04 | 1.101 | — | — | — | — | — | 584 | — | — | — | 1.11 | — | — | — | 2.76 | 655 | 536 | — | — | — | — | — | — | — | — | — | — | |
| RDKitrepetitions=5, hyperparameters=shared2026.04 | 1.56 | 9.014 | — | — | 8.992 | — | — | 0.007 | — | 0.008 | 0.577 | 2.641 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GGNN2025.12 | 1.874 | 52 | 52 | 52 | 51 | 58 | 72 | 75 | — | 2.23 | 0.973 | 2.495 | — | 0.828 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| FragNet2025.12 | 1.884 | 84 | 81 | 79 | 87 | 44 | 61 | 77 | — | 2.16 | 0.865 | 1.637 | — | 1.131 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GIN2025.12 | 2.587 | 101 | 101 | 101 | 101 | 52 | 62 | 80 | — | 2.28 | 1.174 | 1.959 | — | 1.429 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Branching Flows2025.11 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.9091 | 0.9276 | 0.9876 | 0.9259 | 0.9638 | 0.9408 | 0.9589 | 0.9672 | 0.9946 | 0.9457 | |
| Transdimensional Jumps2025.11 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.8867 | 0.8319 | 0.8726 | 0.8407 | 0.8144 | 0.8553 | 0.9316 | 0.8645 | 0.9678 | 0.869 |