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Transferability of QHFlow improvements to other SE(3)-equivariant backbones

Determine whether the performance improvements of the high-order SE(3)-equivariant flow matching framework QHFlow observed when implemented on QHNet transfer when QHFlow is implemented on other SE(3)-equivariant neural network backbones such as WANet or SPHNet.

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Background

QHFlow is introduced and evaluated in this paper using QHNet as the underlying SE(3)-equivariant backbone due to public code availability and manageable training cost. The authors note that, in principle, the framework should be compatible with other backbones such as WANet or SPHNet.

However, because those implementations are not open-sourced, the authors were unable to verify whether the observed gains from QHFlow are backbone-agnostic. Establishing transferability would clarify the generality of the proposed flow matching approach across different equivariant architectures.

References

Although the approach should, in principle, be compatible with other SE(3) equivariant backbones (e.g., WANet or SPHNet), those implementations are not open-sourced, so we could not verify the transferability of our gains.

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction (2505.18817 - Kim et al., 24 May 2025) in Appendix, Additional experimental results and limitations, Limitations