SCF acceleration on QM40 (out-of-distribution)
0.004Surrogate LossBaseline
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| BaselineInput Representation=Coefficients (c), Functional=B3LYP2026.04 | 0.004 | 0.82 | 0.9 | |
| BaselineInput Representation=Coefficients (c), Functional=PBE2026.04 | 0.005 | 0.57 | 0.63 | |
| BaselineInput Representation=Coefficients (c), Functional=PBE, Ablation=Embedding2026.04 | 0.007 | 0.6 | 0.67 | |
| SAILInput Representation=Coefficients (c), Functional=PBE2026.04 | 0.01 | 0.56 | 0.62 | |
| SAILInput Representation=Coefficients (c), Functional=PBE, Ablation=Embedding2026.04 | 0.013 | 0.56 | 0.63 | |
| BaselineInput Representation=Coefficients (c), Functional=SCAN2026.04 | 0.016 | 0.83 | 0.9 | |
| BaselineInput Representation=Fock (F), Functional=PBE2026.04 | 0.019 | 1.32 | 1.39 | |
| BaselineInput Representation=Fock (F), Functional=SCAN2026.04 | 0.024 | 1.28 | 1.35 | |
| BaselineInput Representation=Fock (F), Functional=B3LYP2026.04 | 0.032 | 1.57 | 1.65 | |
| BaselineInput Representation=Fock (F), Functional=SCAN, Ablation=Non-Δ2026.04 | 0.253 | 1.94 | 1.94 | |
| BaselineInput Representation=Density Mat. (P), Functional=SCAN, Ablation=Non-Δ2026.04 | 0.286 | 1.1 | 1.1 | |
| BaselineInput Representation=Density Mat. (P), Functional=SCAN2026.04 | 0.292 | 1.04 | 1.04 | |
| SAILInput Representation=Fock (F), Functional=SCAN2026.04 | 0.292 | 0.69 | 0.77 | |
| SAILInput Representation=Fock (F), Functional=PBE2026.04 | 0.294 | 0.61 | 0.68 | |
| BaselineInput Representation=Density Mat. (P), Functional=B3LYP2026.04 | 0.308 | 1.05 | 1.05 | |
| BaselineInput Representation=Density Mat. (P), Functional=PBE2026.04 | 0.32 | 1.04 | 1.04 | |
| SAILInput Representation=Fock (F), Functional=B3LYP2026.04 | 0.413 | 0.67 | 0.75 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=Non-Δ2026.04 | 0.845 | 0.72 | 0.72 | |
| SAILInput Representation=Density Mat. (P), Functional=B3LYP2026.04 | 0.931 | 0.73 | 0.73 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=T=22026.04 | 0.982 | 0.68 | 0.68 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=T=82026.04 | 1.074 | 0.67 | 0.67 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN2026.04 | 1.076 | 0.67 | 0.67 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=Lcomm2026.04 | 1.1 | 0.67 | 0.67 | |
| SAILInput Representation=Density Mat. (P), Functional=PBE2026.04 | 1.108 | 0.63 | 0.63 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=T=42026.04 | 1.148 | 0.67 | 0.67 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=T=12026.04 | 1.163 | 0.69 | 0.69 | |
| SAILInput Representation=Density Mat. (P), Functional=SCAN, Ablation=Single-stage2026.04 | 1.473 | 0.75 | 0.75 | |
| SAILInput Representation=Coefficients (c), Functional=B3LYP2026.04 | 7.401 | 0.68 | 0.76 | |
| SAILInput Representation=Fock (F), Functional=SCAN, Ablation=Non-Δ2026.04 | 8.155 | 0.74 | 0.74 | |
| SAILInput Representation=Coefficients (c), Functional=SCAN2026.04 | 10.27 | 0.67 | 0.74 |