Danilo J. Rezende

Ryan Abbott, Michael S. Albergo, Denis Boyda et al. · deepmind

This work presents gauge-equivariant architectures for flow-based sampling in fermionic lattice field theories using pseudofermions as stochastic estimators for the fermionic determinant. This is the default approach in state-of-the-art lattice field theory calculations, making this development critical to the practical application of flow models to theories such as QCD. Methods by which flow-based sampling approaches can be improved via standard techniques such as even/odd preconditioning and the Hasenbusch factorization are also outlined. Numerical demonstrations in two-dimensional U(1) and SU(3) gauge theories with $N_f=2$ flavors of fermions are provided.

Ryan Abbott, Michael S. Albergo, Aleksandar Botev et al. · deepmind

Recent applications of machine-learned normalizing flows to sampling in lattice field theory suggest that such methods may be able to mitigate critical slowing down and topological freezing. However, these demonstrations have been at the scale of toy models, and it remains to be determined whether they can be applied to state-of-the-art lattice quantum chromodynamics calculations. Assessing the viability of sampling algorithms for lattice field theory at scale has traditionally been accomplished using simple cost scaling laws, but as we discuss in this work, their utility is limited for flow-based approaches. We conclude that flow-based approaches to sampling are better thought of as a broad family of algorithms with different scaling properties, and that scalability must be assessed experimentally.

Pol Moreno, Adam R. Kosiorek, Heiko Strathmann et al. · deepmind

NeRF provides unparalleled fidelity of novel view synthesis: rendering a 3D scene from an arbitrary viewpoint. NeRF requires training on a large number of views that fully cover a scene, which limits its applicability. While these issues can be addressed by learning a prior over scenes in various forms, previous approaches have been either applied to overly simple scenes or struggling to render unobserved parts. We introduce Laser-NV: a generative model which achieves high modelling capacity, and which is based on a set-valued latent representation modelled by normalizing flows. Similarly to previous amortized approaches, Laser-NV learns structure from multiple scenes and is capable of fast, feed-forward inference from few views. To encourage higher rendering fidelity and consistency with observed views, Laser-NV further incorporates a geometry-informed attention mechanism over the observed views. Laser-NV further produces diverse and plausible completions of occluded parts of a scene while remaining consistent with observations. Laser-NV shows state-of-the-art novel-view synthesis quality when evaluated on ShapeNet and on a novel simulated City dataset, which features high uncertainty in the unobserved regions of the scene.

Wilka Carvalho, Andre Saraiva, Angelos Filos et al. · deepmind, stanford

The Option Keyboard (OK) was recently proposed as a method for transferring behavioral knowledge across tasks. OK transfers knowledge by adaptively combining subsets of known behaviors using Successor Features (SFs) and Generalized Policy Improvement (GPI). However, it relies on hand-designed state-features and task encodings which are cumbersome to design for every new environment. In this work, we propose the "Successor Features Keyboard" (SFK), which enables transfer with discovered state-features and task encodings. To enable discovery, we propose the "Categorical Successor Feature Approximator" (CSFA), a novel learning algorithm for estimating SFs while jointly discovering state-features and task encodings. With SFK and CSFA, we achieve the first demonstration of transfer with SFs in a challenging 3D environment where all the necessary representations are discovered. We first compare CSFA against other methods for approximating SFs and show that only CSFA discovers representations compatible with SF&GPI at this scale. We then compare SFK against transfer learning baselines and show that it transfers most quickly to long-horizon tasks.

Sherry Yang, Simon Batzner, Ruiqi Gao et al.

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

SIMA Team, Maria Abi Raad, Arun Ahuja et al. · deepmind, stanford

Building embodied AI systems that can follow arbitrary language instructions in any 3D environment is a key challenge for creating general AI. Accomplishing this goal requires learning to ground language in perception and embodied actions, in order to accomplish complex tasks. The Scalable, Instructable, Multiworld Agent (SIMA) project tackles this by training agents to follow free-form instructions across a diverse range of virtual 3D environments, including curated research environments as well as open-ended, commercial video games. Our goal is to develop an instructable agent that can accomplish anything a human can do in any simulated 3D environment. Our approach focuses on language-driven generality while imposing minimal assumptions. Our agents interact with environments in real-time using a generic, human-like interface: the inputs are image observations and language instructions and the outputs are keyboard-and-mouse actions. This general approach is challenging, but it allows agents to ground language across many visually complex and semantically rich environments while also allowing us to readily run agents in new environments. In this paper we describe our motivation and goal, the initial progress we have made, and promising preliminary results on several diverse research environments and a variety of commercial video games.

Ryan Abbott, Aleksandar Botev, Denis Boyda et al.

Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables. Three different proof-of-concept applications are demonstrated using a novel residual flow architecture: continuum limits of gauge theories, the mass dependence of QCD observables, and hadronic matrix elements based on the Feynman-Hellmann approach. In all three cases, it is shown that statistical uncertainties are significantly reduced when machine-learned flows are incorporated as compared with the same calculations performed with uncorrelated ensembles or direct reweighting.

Kyle Cranmer, Gurtej Kanwar, Sébastien Racanière et al.

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features -- such as complex symmetries and the requirement of exactness guarantees -- that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. The design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

Ryan Abbott, Michael S. Albergo, Aleksandar Botev et al.

Applications of normalizing flows to the sampling of field configurations in lattice gauge theory have so far been explored almost exclusively in two space-time dimensions. We report new algorithmic developments of gauge-equivariant flow architectures facilitating the generalization to higher-dimensional lattice geometries. Specifically, we discuss masked autoregressive transformations with tractable and unbiased Jacobian determinants, a key ingredient for scalable and asymptotically exact flow-based sampling algorithms. For concreteness, results from a proof-of-principle application to SU(3) lattice gauge theory in four space-time dimensions are reported.

Michael S. Albergo, Denis Boyda, Kyle Cranmer et al.

Recent results suggest that flow-based algorithms may provide efficient sampling of field distributions for lattice field theory applications, such as studies of quantum chromodynamics and the Schwinger model. In this work, we provide a numerical demonstration of robust flow-based sampling in the Schwinger model at the critical value of the fermion mass. In contrast, at the same parameters, conventional methods fail to sample all parts of configuration space, leading to severely underestimated uncertainties.

Alexander G. D. G. Matthews, Michael Arbel, Danilo J. Rezende et al.

We propose Continual Repeated Annealed Flow Transport Monte Carlo (CRAFT), a method that combines a sequential Monte Carlo (SMC) sampler (itself a generalization of Annealed Importance Sampling) with variational inference using normalizing flows. The normalizing flows are directly trained to transport between annealing temperatures using a KL divergence for each transition. This optimization objective is itself estimated using the normalizing flow/SMC approximation. We show conceptually and using multiple empirical examples that CRAFT improves on Annealed Flow Transport Monte Carlo (Arbel et al., 2021), on which it builds and also on Markov chain Monte Carlo (MCMC) based Stochastic Normalizing Flows (Wu et al., 2020). By incorporating CRAFT within particle MCMC, we show that such learnt samplers can achieve impressively accurate results on a challenging lattice field theory example.

Danilo J. Rezende, Sébastien Racanière

We are interested in the challenging problem of modelling densities on Riemannian manifolds with a known symmetry group using normalising flows. This has many potential applications in physical sciences such as molecular dynamics and quantum simulations. In this work we combine ideas from implicit neural layers and optimal transport theory to propose a generalisation of existing work on exponential map flows, Implicit Riemannian Concave Potential Maps, IRCPMs. IRCPMs have some nice properties such as simplicity of incorporating symmetries and are less expensive than ODE-flows. We provide an initial theoretical analysis of its properties and layout sufficient conditions for stable optimisation. Finally, we illustrate the properties of IRCPMs with density estimation experiments on tori and spheres.

Michael S. Albergo, Gurtej Kanwar, Sébastien Racanière et al.

Algorithms based on normalizing flows are emerging as promising machine learning approaches to sampling complicated probability distributions in a way that can be made asymptotically exact. In the context of lattice field theory, proof-of-principle studies have demonstrated the effectiveness of this approach for scalar theories, gauge theories, and statistical systems. This work develops approaches that enable flow-based sampling of theories with dynamical fermions, which is necessary for the technique to be applied to lattice field theory studies of the Standard Model of particle physics and many condensed matter systems. As a practical demonstration, these methods are applied to the sampling of field configurations for a two-dimensional theory of massless staggered fermions coupled to a scalar field via a Yukawa interaction.

Adam R. Kosiorek, Heiko Strathmann, Daniel Zoran et al.

We propose NeRF-VAE, a 3D scene generative model that incorporates geometric structure via NeRF and differentiable volume rendering. In contrast to NeRF, our model takes into account shared structure across scenes, and is able to infer the structure of a novel scene -- without the need to re-train -- using amortized inference. NeRF-VAE's explicit 3D rendering process further contrasts previous generative models with convolution-based rendering which lacks geometric structure. Our model is a VAE that learns a distribution over radiance fields by conditioning them on a latent scene representation. We show that, once trained, NeRF-VAE is able to infer and render geometrically-consistent scenes from previously unseen 3D environments using very few input images. We further demonstrate that NeRF-VAE generalizes well to out-of-distribution cameras, while convolutional models do not. Finally, we introduce and study an attention-based conditioning mechanism of NeRF-VAE's decoder, which improves model performance.

Nan Rosemary Ke, Jane. X. Wang, Jovana Mitrovic et al.

Causal models can compactly and efficiently encode the data-generating process under all interventions and hence may generalize better under changes in distribution. These models are often represented as Bayesian networks and learning them scales poorly with the number of variables. Moreover, these approaches cannot leverage previously learned knowledge to help with learning new causal models. In order to tackle these challenges, we represent a novel algorithm called \textit{causal relational networks} (CRN) for learning causal models using neural networks. The CRN represent causal models using continuous representations and hence could scale much better with the number of variables. These models also take in previously learned information to facilitate learning of new causal models. Finally, we propose a decoding-based metric to evaluate causal models with continuous representations. We test our method on synthetic data achieving high accuracy and quick adaptation to previously unseen causal models.

Danilo J. Rezende, Ivo Danihelka, George Papamakarios et al.

In reinforcement learning, we can learn a model of future observations and rewards, and use it to plan the agent's next actions. However, jointly modeling future observations can be computationally expensive or even intractable if the observations are high-dimensional (e.g. images). For this reason, previous works have considered partial models, which model only part of the observation. In this paper, we show that partial models can be causally incorrect: they are confounded by the observations they don't model, and can therefore lead to incorrect planning. To address this, we introduce a general family of partial models that are provably causally correct, yet remain fast because they do not need to fully model future observations.

Alex Mott, Daniel Zoran, Mike Chrzanowski et al.

Inspired by recent work in attention models for image captioning and question answering, we present a soft attention model for the reinforcement learning domain. This model uses a soft, top-down attention mechanism to create a bottleneck in the agent, forcing it to focus on task-relevant information by sequentially querying its view of the environment. The output of the attention mechanism allows direct observation of the information used by the agent to select its actions, enabling easier interpretation of this model than of traditional models. We analyze different strategies that the agents learn and show that a handful of strategies arise repeatedly across different games. We also show that the model learns to query separately about space and content (`where' vs. `what'). We demonstrate that an agent using this mechanism can achieve performance competitive with state-of-the-art models on ATARI tasks while still being interpretable.

Ananya Kumar, S. M. Ali Eslami, Danilo J. Rezende et al.

Stochastic video prediction models take in a sequence of image frames, and generate a sequence of consecutive future image frames. These models typically generate future frames in an autoregressive fashion, which is slow and requires the input and output frames to be consecutive. We introduce a model that overcomes these drawbacks by generating a latent representation from an arbitrary set of frames that can then be used to simultaneously and efficiently sample temporally consistent frames at arbitrary time-points. For example, our model can "jump" and directly sample frames at the end of the video, without sampling intermediate frames. Synthetic video evaluations confirm substantial gains in speed and functionality without loss in fidelity. We also apply our framework to a 3D scene reconstruction dataset. Here, our model is conditioned on camera location and can sample consistent sets of images for what an occluded region of a 3D scene might look like, even if there are multiple possibilities for what that region might contain. Reconstructions and videos are available at https://bit.ly/2O4Pc4R.

Dan Rosenbaum, Frederic Besse, Fabio Viola et al.

We consider learning based methods for visual localization that do not require the construction of explicit maps in the form of point clouds or voxels. The goal is to learn an implicit representation of the environment at a higher, more abstract level. We propose to use a generative approach based on Generative Query Networks (GQNs, Eslami et al. 2018), asking the following questions: 1) Can GQN capture more complex scenes than those it was originally demonstrated on? 2) Can GQN be used for localization in those scenes? To study this approach we consider procedurally generated Minecraft worlds, for which we can generate images of complex 3D scenes along with camera pose coordinates. We first show that GQNs, enhanced with a novel attention mechanism can capture the structure of 3D scenes in Minecraft, as evidenced by their samples. We then apply the models to the localization problem, comparing the results to a discriminative baseline, and comparing the ways each approach captures the task uncertainty.

Marta Garnelo, Jonathan Schwarz, Dan Rosenbaum et al.

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.

Marta Garnelo, Dan Rosenbaum, Chris J. Maddison et al.

Deep neural networks excel at function approximation, yet they are typically trained from scratch for each new function. On the other hand, Bayesian methods, such as Gaussian Processes (GPs), exploit prior knowledge to quickly infer the shape of a new function at test time. Yet GPs are computationally expensive, and it can be hard to design appropriate priors. In this paper we propose a family of neural models, Conditional Neural Processes (CNPs), that combine the benefits of both. CNPs are inspired by the flexibility of stochastic processes such as GPs, but are structured as neural networks and trained via gradient descent. CNPs make accurate predictions after observing only a handful of training data points, yet scale to complex functions and large datasets. We demonstrate the performance and versatility of the approach on a range of canonical machine learning tasks, including regression, classification and image completion.

Ray Jiang, Sven Gowal, Timothy A. Mann et al.

The conventional solution to the recommendation problem greedily ranks individual document candidates by prediction scores. However, this method fails to optimize the slate as a whole, and hence, often struggles to capture biases caused by the page layout and document interdepedencies. The slate recommendation problem aims to directly find the optimally ordered subset of documents (i.e. slates) that best serve users' interests. Solving this problem is hard due to the combinatorial explosion in all combinations of document candidates and their display positions on the page. Therefore we propose a paradigm shift from the traditional viewpoint of solving a ranking problem to a direct slate generation framework. In this paper, we introduce List Conditional Variational Auto-Encoders (List-CVAE), which learns the joint distribution of documents on the slate conditioned on user responses, and directly generates full slates. Experiments on simulated and real-world data show that List-CVAE outperforms popular comparable ranking methods consistently on various scales of documents corpora.

Jörg Bornschein, Andriy Mnih, Daniel Zoran et al.

Aiming to augment generative models with external memory, we interpret the output of a memory module with stochastic addressing as a conditional mixture distribution, where a read operation corresponds to sampling a discrete memory address and retrieving the corresponding content from memory. This perspective allows us to apply variational inference to memory addressing, which enables effective training of the memory module by using the target information to guide memory lookups. Stochastic addressing is particularly well-suited for generative models as it naturally encourages multimodality which is a prominent aspect of most high-dimensional datasets. Treating the chosen address as a latent variable also allows us to quantify the amount of information gained with a memory lookup and measure the contribution of the memory module to the generative process. To illustrate the advantages of this approach we incorporate it into a variational autoencoder and apply the resulting model to the task of generative few-shot learning. The intuition behind this architecture is that the memory module can pick a relevant template from memory and the continuous part of the model can concentrate on modeling remaining variations. We demonstrate empirically that our model is able to identify and access the relevant memory contents even with hundreds of unseen Omniglot characters in memory

Mevlana Gemici, Chia-Chun Hung, Adam Santoro et al.

We consider the general problem of modeling temporal data with long-range dependencies, wherein new observations are fully or partially predictable based on temporally-distant, past observations. A sufficiently powerful temporal model should separate predictable elements of the sequence from unpredictable elements, express uncertainty about those unpredictable elements, and rapidly identify novel elements that may help to predict the future. To create such models, we introduce Generative Temporal Models augmented with external memory systems. They are developed within the variational inference framework, which provides both a practical training methodology and methods to gain insight into the models' operation. We show, on a range of problems with sparse, long-term temporal dependencies, that these models store information from early in a sequence, and reuse this stored information efficiently. This allows them to perform substantially better than existing models based on well-known recurrent neural networks, like LSTMs.

Andriy Mnih, Danilo J. Rezende

Recent progress in deep latent variable models has largely been driven by the development of flexible and scalable variational inference methods. Variational training of this type involves maximizing a lower bound on the log-likelihood, using samples from the variational posterior to compute the required gradients. Recently, Burda et al. (2016) have derived a tighter lower bound using a multi-sample importance sampling estimate of the likelihood and showed that optimizing it yields models that use more of their capacity and achieve higher likelihoods. This development showed the importance of such multi-sample objectives and explained the success of several related approaches. We extend the multi-sample approach to discrete latent variables and analyze the difficulty encountered when estimating the gradients involved. We then develop the first unbiased gradient estimator designed for importance-sampled objectives and evaluate it at training generative and structured output prediction models. The resulting estimator, which is based on low-variance per-sample learning signals, is both simpler and more effective than the NVIL estimator proposed for the single-sample variational objective, and is competitive with the currently used biased estimators.

Diederik P. Kingma, Danilo J. Rezende, Shakir Mohamed et al.

The ever-increasing size of modern data sets combined with the difficulty of obtaining label information has made semi-supervised learning one of the problems of significant practical importance in modern data analysis. We revisit the approach to semi-supervised learning with generative models and develop new models that allow for effective generalisation from small labelled data sets to large unlabelled ones. Generative approaches have thus far been either inflexible, inefficient or non-scalable. We show that deep generative models and approximate Bayesian inference exploiting recent advances in variational methods can be used to provide significant improvements, making generative approaches highly competitive for semi-supervised learning.