Efficient anti-symmetrization of a neural network layer by taming the sign problem
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Abstract (arXiv)
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 anti-symmetrization. We show that the anti-symmetric projection of a two-layer neural network can be evaluated efficiently, opening the door to using a generic antisymmetric 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 re-scaling of the neural network weights compared to standard initializations.
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References · 8
- 2017Deep Setscited by 1,421
- 2017A simple neural network module for relational reasoningcited by 346
- 2019Ab-Initio Solution of the Many-Electron Schr"odinger Equation with Deep Neural Networkscited by 200
- 2018Universal approximations of invariant maps by neural networkscited by 127
- 2019Deep neural network solution of the electronic Schr"odinger equationcited by 127
- 2020A Functional Perspective on Learning Symmetric Functions with Neural Networkscited by 17
- 2020Phases of two-dimensional spinless lattice fermions with first-quantized deep neural-network quantum statescited by 15
- 2021Explicitly antisymmetrized neural network layers for variational Monte Carlo simulationcited by 14
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