Scene representation-the process of converting visual sensory data into concise descriptions-is a requirement for intelligent behavior. Recent work has shown that neural networks excel at this task when provided with large, labeled datasets. However, removing the reliance on human labeling remains an important open problem. To this end, we introduce the Generative Query Network (GQN), a framework within which machines learn to represent scenes using only their own sensors. The GQN takes as input images of a scene taken from different viewpoints, constructs an internal representation, and uses this representation to predict the appearance of that scene from previously unobserved viewpoints. The GQN demonstrates representation learning without human labels or domain knowledge, paving the way toward machines that autonomously learn to understand the world around them.

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A neural network (NN) is a parameterised function that can be tuned via gradient descent to approximate a labelled collection of data with high precision. A Gaussian process (GP), on the other hand, is a probabilistic model that defines a distribution over possible functions, and is updated in light of data via the rules of probabilistic inference. GPs are probabilistic, data-efficient and flexible, however they are also computationally intensive and thus limited in their applicability. We introduce a class of neural latent variable models which we call Neural Processes (NPs), combining the best of both worlds. Like GPs, NPs define distributions over functions, are capable of rapid adaptation to new observations, and can estimate the uncertainty in their predictions. Like NNs, NPs are computationally efficient during training and evaluation but also learn to adapt their priors to data. We demonstrate the performance of NPs on a range of learning tasks, including regression and optimisation, and compare and contrast with related models in the literature.

We define a class of machine-learned flow-based sampling algorithms for lattice gauge theories that are gauge invariant by construction. We demonstrate the application of this framework to U(1) gauge theory in two spacetime dimensions, and find that, at small bare coupling, the approach is orders of magnitude more efficient at sampling topological quantities than more traditional sampling procedures such as hybrid Monte Carlo and heat bath.

Free energy perturbation (FEP) was proposed by Zwanzig [J. Chem. Phys. 22, 1420 (1954)] more than six decades ago as a method to estimate free energy differences and has since inspired a huge body of related methods that use it as an integral building block. Being an importance sampling based estimator, however, FEP suffers from a severe limitation: the requirement of sufficient overlap between distributions. One strategy to mitigate this problem, called Targeted FEP, uses a high-dimensional mapping in configuration space to increase the overlap of the underlying distributions. Despite its potential, this method has attracted only limited attention due to the formidable challenge of formulating a tractable mapping. Here, we cast Targeted FEP as a machine learning problem in which the mapping is parameterized as a neural network that is optimized so as to increase the overlap. We develop a new model architecture that respects permutational and periodic symmetries often encountered in atomistic simulations and test our method on a fully periodic solvation system. We demonstrate that our method leads to a substantial variance reduction in free energy estimates when compared against baselines, without requiring any additional data.

We develop a flow-based sampling algorithm for SU(N ) lattice gauge theories that is gaugeinvariant by construction. Our key contribution is constructing a class of flows on an SU(N ) variable (or on a U(N ) variable by a simple alternative) that respect matrix conjugation symmetry. We apply this technique to sample distributions of single SU(N ) variables and to construct flow-based samplers for SU(2) and SU(3) lattice gauge theory in two dimensions.

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