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Abstract:

Optical neural networks are emerging as a promising type of machine learning hardware capable of energy-efficient, parallel computation. Today’s optical neural networks are mainly developed to perform optical inference after in silico training on digital simulators. However, various physical imperfections that cannot be accurately modeled may lead to the notorious “reality gap” between the digital simulator and the physical system. To address this challenge, we demonstrate hybrid training of optical neural networks where the weight matrix is trained with neuron activation functions computed optically via forward propagation through the network. We examine the efficacy of hybrid training with three different networks: an optical linear classifier, a hybrid opto-electronic network, and a complex-valued optical network. We perform a study comparative to in silico training, and our results show that hybrid training is robust against different kinds of static noise. Our platform-agnostic hybrid training scheme can be applied to a wide variety of optical neural networks, and this work paves the way towards advanced all-optical training in machine intelligence.

Abstract:

In recent years, neural-network quantum states have emerged as powerful tools for the study of quantum many-body systems. Electronic structure calculations are one such canonical many-body problem that have attracted sustained research efforts spanning multiple decades, whilst only recently being attempted with neural-network quantum states. However, the complex non-local interactions and high sample complexity are substantial challenges that call for bespoke solutions. Here, we parameterize the electronic wavefunction with an autoregressive neural network that permits highly efficient and scalable sampling, whilst also embedding physical priors reflecting the structure of molecular systems without sacrificing expressibility. This allows us to perform electronic structure calculations on molecules with up to 30 spin orbitals—at least an order of magnitude more Slater determinants than previous applications of conventional neural-network quantum states—and we find that our ansatz can outperform the de facto gold-standard coupled-cluster methods even in the presence of strong quantum correlations. With a highly expressive neural network for which sampling is no longer a computational bottleneck, we conclude that the barriers to further scaling are not associated with the wavefunction ansatz itself, but rather are inherent to any variational Monte Carlo approach.