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$O(N^2)$ Universal Antisymmetry in Fermionic Neural Networks
Tianyu Pang · Shuicheng Yan · Min Lin
Event URL: https://openreview.net/forum?id=d23FsidO9s0 »
Fermionic neural network (FermiNet) is a recently proposed wavefunction Ansatz, which is used in variational Monte Carlo (VMC) methods to solve the many-electron Schr\"{o}dinger equation. FermiNet proposes permutation-equivariant architectures, on which a Slater determinant is applied to induce antisymmetry. FermiNet is proved to have universal approximation capability with a single determinant, namely, it suffices to represent any antisymmetric function given sufficient parameters. However, the asymptotic computational bottleneck comes from the Slater determinant, which scales with $O(N^3)$ for $N$ electrons. In this paper, we substitute the Slater determinant with a pairwise antisymmetry construction, which is easy to implement and can reduce the computational cost to $O(N^2)$. Furthermore, we formally prove that the pairwise construction built upon permutation-equivariant architectures can universally represent any antisymmetric function.

Author Information

Tianyu Pang (Sea AI Lab)
Tianyu Pang

My Google Scholar: https://scholar.google.com/citations?user=wYDbtFsAAAAJ&hl=en

Shuicheng Yan (Sea AI Labs)
Min Lin (Sea AI Lab)

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