J. Mach. Learn. , 2 (2023), pp. 211-240.
Published online: 2023-09
[An open-access article; the PDF is free to any online user.]
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Explicit antisymmetrization of a neural network is a potential candidate for a universal function approximator for generic antisymmetric functions, which are ubiquitous in quantum physics. However, this procedure is a priori factorially costly to implement, making it impractical for large numbers of particles. The strategy also suffers from a sign problem. Namely, due to near-exact cancellation of positive and negative contributions, the magnitude of the antisymmetrized function may be significantly smaller than before antisymmetrization. We show that the anti-symmetric projection of a two-layer neural network can be evaluated efficiently, opening the door to using a generic anti-symmetric layer as a building block in anti-symmetric neural network Ansatzes. This approximation is effective when the sign problem is controlled, and we show that this property depends crucially the choice of activation function under standard Xavier/He initialization methods. As a consequence, using a smooth activation function requires rescaling of the neural network weights compared to standard initializations.
}, issn = {2790-2048}, doi = {https://doi.org/10.4208/jml.230703}, url = {http://global-sci.org/intro/article_detail/jml/22013.html} }Explicit antisymmetrization of a neural network is a potential candidate for a universal function approximator for generic antisymmetric functions, which are ubiquitous in quantum physics. However, this procedure is a priori factorially costly to implement, making it impractical for large numbers of particles. The strategy also suffers from a sign problem. Namely, due to near-exact cancellation of positive and negative contributions, the magnitude of the antisymmetrized function may be significantly smaller than before antisymmetrization. We show that the anti-symmetric projection of a two-layer neural network can be evaluated efficiently, opening the door to using a generic anti-symmetric layer as a building block in anti-symmetric neural network Ansatzes. This approximation is effective when the sign problem is controlled, and we show that this property depends crucially the choice of activation function under standard Xavier/He initialization methods. As a consequence, using a smooth activation function requires rescaling of the neural network weights compared to standard initializations.