Structure to Energy and Forces on OC20 S2EF 2M (val)
286Energy MAEGemNet-OC
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| GemNet-OCRole=Teacher, Similarity=same2023.06 | 286 | 25.7 | 0.598 | 1.063 | |
| GemNet-OCInference Throughput (Samples/GPU sec)=107, Training Mode=Pre-trained model from OCP repository2023.06 | 286 | 25.7 | 0.598 | 1.06 | |
| n2nStudent architecture=GemNet-OC-small, Teacher architecture=GemNet-OC, Similarity=same2023.06 | 310 | 31.1 | 0.526 | 0.61 | |
| Vanilla (2)Student architecture=GemNet-OC-small, Teacher architecture=GemNet-OC, Similarity=same2023.06 | 328 | 31.2 | 0.525 | 0.61 | |
| e2eStudent architecture=GemNet-OC-small, Teacher architecture=GemNet-OC, Similarity=same2023.06 | 334 | 29.7 | 0.543 | 0.58 | |
| Vanilla (1)Student architecture=GemNet-OC-small, Teacher architecture=GemNet-OC, Similarity=same2023.06 | 339 | 31.2 | 0.525 | 0.51 | |
| GemNet-OC-smallRole=Student, Similarity=same2023.06 | 344 | 31.3 | 0.524 | 0.51 | |
| GemNet-OC-smallInference Throughput (Samples/GPU sec)=158, Architecture=Lightweight (reduced hidden layers and dimensionality)2023.06 | 344 | 31.3 | 0.524 | 0.51 | |
| n2nStudent architecture=PaiNN, Teacher architecture=GemNet-OC, Similarity=different2023.06 | 346 | 42.8 | 0.393 | 0.262 | |
| e2nStudent architecture=PaiNN, Teacher architecture=GemNet-OC, Similarity=different2023.06 | 418 | 41.3 | 0.405 | 0.207 | |
| Vanilla (2)Student architecture=PaiNN, Teacher architecture=GemNet-OC, Similarity=different2023.06 | 419 | 114.8 | 0.324 | 0.127 | |
| v2vStudent architecture=PaiNN, Teacher architecture=GemNet-OC, Similarity=different2023.06 | 437 | 42.9 | 0.397 | 0.124 | |
| PaiNNRole=Teacher, Similarity=same2023.06 | 440 | 45.3 | 0.376 | 0.139 | |
| Vanilla (1)Student architecture=PaiNN, Teacher architecture=GemNet-OC, Similarity=different2023.06 | 440 | 43.9 | 0.378 | 0.14 | |
| PaiNNInference Throughput (Samples/GPU sec)=2642023.06 | 440 | 45.3 | 0.376 | 0.14 | |
| n2nStudent architecture=PaiNN-small, Teacher architecture=PaiNN, Similarity=same2023.06 | 457 | 46.7 | 0.348 | 0.085 | |
| v2vStudent architecture=PaiNN-small, Teacher architecture=PaiNN, Similarity=same2023.06 | 459 | 47.2 | 0.347 | 0.079 | |
| Vanilla (2)Student architecture=PaiNN-small, Teacher architecture=PaiNN, Similarity=same2023.06 | 476 | 50.8 | 0.307 | 0.068 | |
| PaiNN-smallRole=Student, Similarity=same2023.06 | 489 | 47.1 | 0.345 | 0.085 | |
| PaiNN-smallInference Throughput (Samples/GPU sec)=680, Architecture=Lightweight (reduced hidden layers and dimensionality)2023.06 | 489 | 47.1 | 0.345 | 0.085 | |
| Vanilla (1)Student architecture=PaiNN-small, Teacher architecture=PaiNN, Similarity=same2023.06 | 515 | 48.5 | 0.269 | 0.07 | |
| Vanilla (1)Student architecture=SchNet, Teacher architecture=PaiNN, Similarity=similar2023.06 | 1,214 | 64.6 | 0.23 | 0.003 | |
| Vanilla (2)Student architecture=SchNet, Teacher architecture=PaiNN, Similarity=similar2023.06 | 1,216 | 64.6 | 0.229 | 0 | |
| n2nStudent architecture=SchNet, Teacher architecture=PaiNN, Similarity=similar2023.06 | 1,251 | 65.2 | 0.223 | 0 | |
| SchNetRole=Student, Similarity=similar2023.06 | 1,308 | 65.1 | 0.204 | 0 | |
| SchNetInference Throughput (Samples/GPU sec)=11002023.06 | 1,308 | 65.1 | 0.204 | 0 |