A central problem in quantum mechanics involves solving the Electronic Schrodinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approximates a particular variational objective via sampling, and then optimizes this approximated objective over a chosen parameterized family of wavefunctions, known as the ansatz. Recently neural networks have been used as the ansatz, with accompanying success. However, sampling from such wavefunctions has required the use of a Markov Chain Monte Carlo approach, which is inherently inefficient. In this work, we propose a solution to this problem via an ansatz which is cheap to sample from, yet satisfies the requisite quantum mechanical properties. We prove that a normalizing flow using the following two essential ingredients satisfies our requirements: (a) a base distribution which is constructed from Determinantal Point Processes; (b) flow layers which are equivariant to a particular subgroup of the permutation group. We then show how to construct both continuous and discrete normalizing flows which satisfy the requisite equivariance. We further demonstrate the manner in which the non-smooth nature ("cusps") of the wavefunction may be captured, and how the framework may be generalized to provide induction across multiple molecules. The resulting theoretical framework entails an efficient approach to solving the Electronic Schrodinger Equation.

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

Many dimensionality and model reduction techniques rely on estimating dominant eigenfunctions of associated dynamical operators from data. Important examples include the Koopman operator and its generator, but also the Schr\"odinger operator. We propose a kernel-based method for the approximation of differential operators in reproducing kernel Hilbert spaces and show how eigenfunctions can be estimated by solving auxiliary matrix eigenvalue problems. The resulting algorithms are applied to molecular dynamics and quantum chemistry examples. Furthermore, we exploit that, under certain conditions, the Schr\"odinger operator can be transformed into a Kolmogorov backward operator corresponding to a drift-diffusion process and vice versa. This allows us to apply methods developed for the analysis of high-dimensional stochastic differential equations to quantum mechanical systems.

In principle then, chemistry is easy. All you have to do is write down the Schrodinger equation for the reactants and solve it. In practice, this isn't possible because multi-body Schrodinger equations are very difficult to solve. In fact, the only atom we can solve exactly is the Hydrogen atom with one proton and one electron. All other atoms are solved by approximations called perturbation techniques.

Quantum Clustering is a powerful method to detect clusters in data with mixed density. However, it is very sensitive to a length parameter that is inherent to the Schr\"odinger equation. In addition, linking data points into clusters requires local estimates of covariance that are also controlled by length parameters. This raises the question of how to adjust the control parameters of the Schr\"odinger equation for optimal clustering. We propose a probabilistic framework that provides an objective function for the goodness-of-fit to the data, enabling the control parameters to be optimised within a Bayesian framework. This naturally yields probabilities of cluster membership and data partitions with specific numbers of clusters. The proposed framework is tested on real and synthetic data sets, assessing its validity by measuring concordance with known data structure by means of the Jaccard score (JS). This work also proposes an objective way to measure performance in unsupervised learning that correlates very well with JS.

We formulate the problem of optimizing the sampling of natural images using an array of linear filters. Optimization of information capacity is constrained by the noise levels of the individual channels and by a penalty for the construction of long-range interconnections in the array. At low signal-to-noise ratios the optimal filter characteristics correspond to bound states of a Schrodinger equation in which the signal spectrum plays the role of the potential. The resulting optimal filters are remarkably similar to those observed in the mammalian visual cortex and the retinal ganglion cells of lower vertebrates. The observed scale invariance of natural images plays an essential role in this construction.

We formulate the problem of optimizing the sampling of natural images using an array of linear filters. Optimization of information capacity is constrained by the noise levels of the individual channels and by a penalty for the construction of long-range interconnections in the array. At low signal-to-noise ratios the optimal filter characteristics correspond to bound states of a Schrodinger equation in which the signal spectrum plays the role of the potential. The resulting optimal filters are remarkably similar to those observed in the mammalian visual cortex and the retinal ganglion cells of lower vertebrates. The observed scale invariance of natural images plays an essential role in this construction.

One ofthe major theoretical issues in neural computation is to understand how this efficiency is reached given the constraints imposed by the biological hardware. Part of the problem [2] is simply to give an informative representation ofthe visual world using a limited number of neurons, each of which has a limited information capacity. The information capacity of the visual system is determined in part by the spatial transfer characteristics, or "receptive fields," of the individual cells. From a theoretical point of view we can ask if there exists an optimal choice for these receptive fields, a choice which maximizes the information transfer through the system given the hardware constraints. We show that this optimization problem has a simple formulation which allows us to use the intuition developed through the variational approach to quantum mechanics. In general our approach leads to receptive fields which are quite unlike those observed forcells in the visual cortex. In particular orientation selectivity is not a generic prediction. The optimal filters, however, depend on the statistical properties ofthe images we are trying to sample. Natural images have a symmetry - scale invariance [4] - which saves the theory: The optimal receptive fields for sampling of natural images are indeed orientation selective and bear a striking resemblance to observed receptive field characteristics in the mammalian visual cortex as well as the retinal ganglion of lower vertebrates.