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ResearchFormerly WizWand

QH9

Benchmarks

TaskDatasetSOTA resultTrendResults

Hamiltonian and Orbital Property Prediction

QH9 stable (in-distribution)

31.5MAE (Hamiltonian all) [10^-6 Eh]

6

Hamiltonian and Orbital Property Prediction

QH9 stable (out-of-distribution)

22.97MAE (Hamiltonian all)

5

Hamiltonian and Orbital Property Prediction

QH9 geo dynamic (test)

84.97MAE Diagonal Hamiltonian [10^-6 Eh]

4

Hamiltonian matrix prediction

QH9 stable-id

0.23Memory Usage (GB/Sample)

3

SCF iteration reduction

QH9 (OOD-S)

36Relative Iteration Reduction (1 - RIC)

2

SCF iteration reduction

QH9 In-distribution

29Relative Iteration Reduction

1

Hamiltonian Matrix Prediction

QH9 dynamic-300k-mol

—Primary metric

0