Oleksandr Ferludin, Arno Eigenwillig, Martin Blais et al. · deepmind
TensorFlow-GNN (TF-GNN) is a scalable library for Graph Neural Networks in TensorFlow. It is designed from the bottom up to support the kinds of rich heterogeneous graph data that occurs in today's information ecosystems. In addition to enabling machine learning researchers and advanced developers, TF-GNN offers low-code solutions to empower the broader developer community in graph learning. Many production models at Google use TF-GNN, and it has been recently released as an open source project. In this paper we describe the TF-GNN data model, its Keras message passing API, and relevant capabilities such as graph sampling and distributed training.
Remi Lam, Alvaro Sanchez-Gonzalez, Matthew Willson et al. · deepmind
Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy, but cannot directly use historical weather data to improve the underlying model. We introduce a machine learning-based method called "GraphCast", which can be trained directly from reanalysis data. It predicts hundreds of weather variables, over 10 days at 0.25 degree resolution globally, in under one minute. We show that GraphCast significantly outperforms the most accurate operational deterministic systems on 90% of 1380 verification targets, and its forecasts support better severe event prediction, including tropical cyclones, atmospheric rivers, and extreme temperatures. GraphCast is a key advance in accurate and efficient weather forecasting, and helps realize the promise of machine learning for modeling complex dynamical systems.
Stephan Rasp, Stephan Hoyer, Alexander Merose et al.
WeatherBench 2 is an update to the global, medium-range (1-14 day) weather forecasting benchmark proposed by Rasp et al. (2020), designed with the aim to accelerate progress in data-driven weather modeling. WeatherBench 2 consists of an open-source evaluation framework, publicly available training, ground truth and baseline data as well as a continuously updated website with the latest metrics and state-of-the-art models: https://sites.research.google/weatherbench. This paper describes the design principles of the evaluation framework and presents results for current state-of-the-art physical and data-driven weather models. The metrics are based on established practices for evaluating weather forecasts at leading operational weather centers. We define a set of headline scores to provide an overview of model performance. In addition, we also discuss caveats in the current evaluation setup and challenges for the future of data-driven weather forecasting.
Sheheryar Zaidi, Michael Schaarschmidt, James Martens et al. · deepmind
Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique based on denoising that achieves a new state-of-the-art in molecular property prediction by utilizing large datasets of 3D molecular structures at equilibrium to learn meaningful representations for downstream tasks. Relying on the well-known link between denoising autoencoders and score-matching, we show that the denoising objective corresponds to learning a molecular force field -- arising from approximating the Boltzmann distribution with a mixture of Gaussians -- directly from equilibrium structures. Our experiments demonstrate that using this pre-training objective significantly improves performance on multiple benchmarks, achieving a new state-of-the-art on the majority of targets in the widely used QM9 dataset. Our analysis then provides practical insights into the effects of different factors -- dataset sizes, model size and architecture, and the choice of upstream and downstream datasets -- on pre-training.
Kelsey R. Allen, Yulia Rubanova, Tatiana Lopez-Guevara et al. · deepmind
Simulating rigid collisions among arbitrary shapes is notoriously difficult due to complex geometry and the strong non-linearity of the interactions. While graph neural network (GNN)-based models are effective at learning to simulate complex physical dynamics, such as fluids, cloth and articulated bodies, they have been less effective and efficient on rigid-body physics, except with very simple shapes. Existing methods that model collisions through the meshes' nodes are often inaccurate because they struggle when collisions occur on faces far from nodes. Alternative approaches that represent the geometry densely with many particles are prohibitively expensive for complex shapes. Here we introduce the Face Interaction Graph Network (FIGNet) which extends beyond GNN-based methods, and computes interactions between mesh faces, rather than nodes. Compared to learned node- and particle-based methods, FIGNet is around 4x more accurate in simulating complex shape interactions, while also 8x more computationally efficient on sparse, rigid meshes. Moreover, FIGNet can learn frictional dynamics directly from real-world data, and can be more accurate than analytical solvers given modest amounts of training data. FIGNet represents a key step forward in one of the few remaining physical domains which have seen little competition from learned simulators, and offers allied fields such as robotics, graphics and mechanical design a new tool for simulation and model-based planning.
General circulation models (GCMs) are the foundation of weather and climate prediction. GCMs are physics-based simulators which combine a numerical solver for large-scale dynamics with tuned representations for small-scale processes such as cloud formation. Recently, machine learning (ML) models trained on reanalysis data achieved comparable or better skill than GCMs for deterministic weather forecasting. However, these models have not demonstrated improved ensemble forecasts, or shown sufficient stability for long-term weather and climate simulations. Here we present the first GCM that combines a differentiable solver for atmospheric dynamics with ML components, and show that it can generate forecasts of deterministic weather, ensemble weather and climate on par with the best ML and physics-based methods. NeuralGCM is competitive with ML models for 1-10 day forecasts, and with the European Centre for Medium-Range Weather Forecasts ensemble prediction for 1-15 day forecasts. With prescribed sea surface temperature, NeuralGCM can accurately track climate metrics such as global mean temperature for multiple decades, and climate forecasts with 140 km resolution exhibit emergent phenomena such as realistic frequency and trajectories of tropical cyclones. For both weather and climate, our approach offers orders of magnitude computational savings over conventional GCMs. Our results show that end-to-end deep learning is compatible with tasks performed by conventional GCMs, and can enhance the large-scale physical simulations that are essential for understanding and predicting the Earth system.
We present a general-purpose framework for image modelling and vision tasks based on probabilistic frame prediction. Our approach unifies a broad range of tasks, from image segmentation, to novel view synthesis and video interpolation. We pair this framework with an architecture we term Transframer, which uses U-Net and Transformer components to condition on annotated context frames, and outputs sequences of sparse, compressed image features. Transframer is the state-of-the-art on a variety of video generation benchmarks, is competitive with the strongest models on few-shot view synthesis, and can generate coherent 30 second videos from a single image without any explicit geometric information. A single generalist Transframer simultaneously produces promising results on 8 tasks, including semantic segmentation, image classification and optical flow prediction with no task-specific architectural components, demonstrating that multi-task computer vision can be tackled using probabilistic image models. Our approach can in principle be applied to a wide range of applications that require learning the conditional structure of annotated image-formatted data.
Meire Fortunato, Tobias Pfaff, Peter Wirnsberger et al.
In recent years, there has been a growing interest in using machine learning to overcome the high cost of numerical simulation, with some learned models achieving impressive speed-ups over classical solvers whilst maintaining accuracy. However, these methods are usually tested at low-resolution settings, and it remains to be seen whether they can scale to the costly high-resolution simulations that we ultimately want to tackle. In this work, we propose two complementary approaches to improve the framework from MeshGraphNets, which demonstrated accurate predictions in a broad range of physical systems. MeshGraphNets relies on a message passing graph neural network to propagate information, and this structure becomes a limiting factor for high-resolution simulations, as equally distant points in space become further apart in graph space. First, we demonstrate that it is possible to learn accurate surrogate dynamics of a high-resolution system on a much coarser mesh, both removing the message passing bottleneck and improving performance; and second, we introduce a hierarchical approach (MultiScale MeshGraphNets) which passes messages on two different resolutions (fine and coarse), significantly improving the accuracy of MeshGraphNets while requiring less computational resources.
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose et al.
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or lower energy to those relaxed using the RPBE functional in over 50\% of evaluated systems, despite the fact that the predicted forces differ significantly from the ground truth. This has the surprising implication that learned potentials may be ready for replacing DFT in challenging catalytic systems such as those found in the Open Catalyst 2020 dataset. Furthermore, we show that a force field trained on a locally harmonic energy surface with the same minima as a target DFT energy is also able to find lower or similar energy structures in over 50\% of cases. This ``Easy Potential'' converges in fewer steps than a standard model trained on true energies and forces, which further accelerates calculations. Its success illustrates a key point: learned potentials can locate energy minima even when the model has high force errors. The main requirement for structure optimisation is simply that the learned potential has the correct minima. Since learned potentials are fast and scale linearly with system size, our results open the possibility of quickly finding ground states for large systems.
J. Nathan Kutz, Peter Battaglia, Michael Brenner et al.
Machine learning (ML) and artificial intelligence (AI) algorithms are transforming and empowering the characterization and control of dynamic systems in the engineering, physical, and biological sciences. These emerging modeling paradigms require comparative metrics to evaluate a diverse set of scientific objectives, including forecasting, state reconstruction, generalization, and control, while also considering limited data scenarios and noisy measurements. We introduce a common task framework (CTF) for science and engineering, which features a growing collection of challenge data sets with a diverse set of practical and common objectives. The CTF is a critically enabling technology that has contributed to the rapid advance of ML/AI algorithms in traditional applications such as speech recognition, language processing, and computer vision. There is a critical need for the objective metrics of a CTF to compare the diverse algorithms being rapidly developed and deployed in practice today across science and engineering.
Marin Vlastelica, Tatiana López-Guevara, Kelsey Allen et al.
Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems. In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.
Ilan Price, Alvaro Sanchez-Gonzalez, Ferran Alet et al.
Weather forecasts are fundamentally uncertain, so predicting the range of probable weather scenarios is crucial for important decisions, from warning the public about hazardous weather, to planning renewable energy use. Here, we introduce GenCast, a probabilistic weather model with greater skill and speed than the top operational medium-range weather forecast in the world, the European Centre for Medium-Range Forecasts (ECMWF)'s ensemble forecast, ENS. Unlike traditional approaches, which are based on numerical weather prediction (NWP), GenCast is a machine learning weather prediction (MLWP) method, trained on decades of reanalysis data. GenCast generates an ensemble of stochastic 15-day global forecasts, at 12-hour steps and 0.25 degree latitude-longitude resolution, for over 80 surface and atmospheric variables, in 8 minutes. It has greater skill than ENS on 97.4% of 1320 targets we evaluated, and better predicts extreme weather, tropical cyclones, and wind power production. This work helps open the next chapter in operational weather forecasting, where critical weather-dependent decisions are made with greater accuracy and efficiency.
Ravichandra Addanki, Peter W. Battaglia, David Budden et al.
Effectively and efficiently deploying graph neural networks (GNNs) at scale remains one of the most challenging aspects of graph representation learning. Many powerful solutions have only ever been validated on comparatively small datasets, often with counter-intuitive outcomes -- a barrier which has been broken by the Open Graph Benchmark Large-Scale Challenge (OGB-LSC). We entered the OGB-LSC with two large-scale GNNs: a deep transductive node classifier powered by bootstrapping, and a very deep (up to 50-layer) inductive graph regressor regularised by denoising objectives. Our models achieved an award-level (top-3) performance on both the MAG240M and PCQM4M benchmarks. In doing so, we demonstrate evidence of scalable self-supervised graph representation learning, and utility of very deep GNNs -- both very important open issues. Our code is publicly available at: https://github.com/deepmind/deepmind-research/tree/master/ogb_lsc.
Despite over three hundred years of effort, no solutions exist for predicting when a general planetary configuration will become unstable. We introduce a deep learning architecture to push forward this problem for compact systems. While current machine learning algorithms in this area rely on scientist-derived instability metrics, our new technique learns its own metrics from scratch, enabled by a novel internal structure inspired from dynamics theory. Our Bayesian neural network model can accurately predict not only if, but also when a compact planetary system with three or more planets will go unstable. Our model, trained directly from short N-body time series of raw orbital elements, is more than two orders of magnitude more accurate at predicting instability times than analytical estimators, while also reducing the bias of existing machine learning algorithms by nearly a factor of three. Despite being trained on compact resonant and near-resonant three-planet configurations, the model demonstrates robust generalization to both non-resonant and higher multiplicity configurations, in the latter case outperforming models fit to that specific set of integrations. The model computes instability estimates up to five orders of magnitude faster than a numerical integrator, and unlike previous efforts provides confidence intervals on its predictions. Our inference model is publicly available in the SPOCK package, with training code open-sourced.
Machine learning (ML)-based weather models have rapidly risen to prominence due to their greater accuracy and speed than traditional forecasts based on numerical weather prediction (NWP), recently outperforming traditional ensembles in global probabilistic weather forecasting. This paper presents FGN, a simple, scalable and flexible modeling approach which significantly outperforms the current state-of-the-art models. FGN generates ensembles via learned model-perturbations with an ensemble of appropriately constrained models. It is trained directly to minimize the continuous rank probability score (CRPS) of per-location forecasts. It produces state-of-the-art ensemble forecasts as measured by a range of deterministic and probabilistic metrics, makes skillful ensemble tropical cyclone track predictions, and captures joint spatial structure despite being trained only on marginals.
We present an approach for using machine learning to automatically discover the governing equations and hidden properties of real physical systems from observations. We train a "graph neural network" to simulate the dynamics of our solar system's Sun, planets, and large moons from 30 years of trajectory data. We then use symbolic regression to discover an analytical expression for the force law implicitly learned by the neural network, which our results showed is equivalent to Newton's law of gravitation. The key assumptions that were required were translational and rotational equivariance, and Newton's second and third laws of motion. Our approach correctly discovered the form of the symbolic force law. Furthermore, our approach did not require any assumptions about the masses of planets and moons or physical constants. They, too, were accurately inferred through our methods. Though, of course, the classical law of gravitation has been known since Isaac Newton, our result serves as a validation that our method can discover unknown laws and hidden properties from observed data. More broadly this work represents a key step toward realizing the potential of machine learning for accelerating scientific discovery.
Kelsey R. Allen, Tatiana Lopez-Guevara, Kimberly Stachenfeld et al.
Designing physical artifacts that serve a purpose - such as tools and other functional structures - is central to engineering as well as everyday human behavior. Though automating design has tremendous promise, general-purpose methods do not yet exist. Here we explore a simple, fast, and robust approach to inverse design which combines learned forward simulators based on graph neural networks with gradient-based design optimization. Our approach solves high-dimensional problems with complex physical dynamics, including designing surfaces and tools to manipulate fluid flows and optimizing the shape of an airfoil to minimize drag. This framework produces high-quality designs by propagating gradients through trajectories of hundreds of steps, even when using models that were pre-trained for single-step predictions on data substantially different from the design tasks. In our fluid manipulation tasks, the resulting designs outperformed those found by sampling-based optimization techniques. In airfoil design, they matched the quality of those obtained with a specialized solver. Our results suggest that despite some remaining challenges, machine learning-based simulators are maturing to the point where they can support general-purpose design optimization across a variety of domains.
Kimberly Stachenfeld, Drummond B. Fielding, Dmitrii Kochkov et al.
Turbulence simulation with classical numerical solvers requires high-resolution grids to accurately resolve dynamics. Here we train learned simulators at low spatial and temporal resolutions to capture turbulent dynamics generated at high resolution. We show that our proposed model can simulate turbulent dynamics more accurately than classical numerical solvers at the comparably low resolutions across various scientifically relevant metrics. Our model is trained end-to-end from data and is capable of learning a range of challenging chaotic and turbulent dynamics at low resolution, including trajectories generated by the state-of-the-art Athena++ engine. We show that our simpler, general-purpose architecture outperforms various more specialized, turbulence-specific architectures from the learned turbulence simulation literature. In general, we see that learned simulators yield unstable trajectories; however, we show that tuning training noise and temporal downsampling solves this problem. We also find that while generalization beyond the training distribution is a challenge for learned models, training noise, added loss constraints, and dataset augmentation can help. Broadly, we conclude that our learned simulator outperforms traditional solvers run on coarser grids, and emphasize that simple design choices can offer stability and robust generalization.
Yulia Rubanova, Alvaro Sanchez-Gonzalez, Tobias Pfaff et al.
In the area of physical simulations, nearly all neural-network-based methods directly predict future states from the input states. However, many traditional simulation engines instead model the constraints of the system and select the state which satisfies them. Here we present a framework for constraint-based learned simulation, where a scalar constraint function is implemented as a graph neural network, and future predictions are computed by solving the optimization problem defined by the learned constraint. Our model achieves comparable or better accuracy to top learned simulators on a variety of challenging physical domains, and offers several unique advantages. We can improve the simulation accuracy on a larger system by applying more solver iterations at test time. We also can incorporate novel hand-designed constraints at test time and simulate new dynamics which were not present in the training data. Our constraint-based framework shows how key techniques from traditional simulation and numerical methods can be leveraged as inductive biases in machine learning simulators.
Dmitrii Kochkov, Tobias Pfaff, Alvaro Sanchez-Gonzalez et al.
Solving for the lowest energy eigenstate of the many-body Schrodinger equation is a cornerstone problem that hinders understanding of a variety of quantum phenomena. The difficulty arises from the exponential nature of the Hilbert space which casts the governing equations as an eigenvalue problem of exponentially large, structured matrices. Variational methods approach this problem by searching for the best approximation within a lower-dimensional variational manifold. In this work we use graph neural networks to define a structured variational manifold and optimize its parameters to find high quality approximations of the lowest energy solutions on a diverse set of Heisenberg Hamiltonians. Using graph networks we learn distributed representations that by construction respect underlying physical symmetries of the problem and generalize to problems of larger size. Our approach achieves state-of-the-art results on a set of quantum many-body benchmark problems and works well on problems whose solutions are not positive-definite. The discussed techniques hold promise of being a useful tool for studying quantum many-body systems and providing insights into optimization and implicit modeling of exponentially-sized objects.
Austin Derrow-Pinion, Jennifer She, David Wong et al.
Travel-time prediction constitutes a task of high importance in transportation networks, with web mapping services like Google Maps regularly serving vast quantities of travel time queries from users and enterprises alike. Further, such a task requires accounting for complex spatiotemporal interactions (modelling both the topological properties of the road network and anticipating events -- such as rush hours -- that may occur in the future). Hence, it is an ideal target for graph representation learning at scale. Here we present a graph neural network estimator for estimated time of arrival (ETA) which we have deployed in production at Google Maps. While our main architecture consists of standard GNN building blocks, we further detail the usage of training schedule methods such as MetaGradients in order to make our model robust and production-ready. We also provide prescriptive studies: ablating on various architectural decisions and training regimes, and qualitative analyses on real-world situations where our model provides a competitive edge. Our GNN proved powerful when deployed, significantly reducing negative ETA outcomes in several regions compared to the previous production baseline (40+% in cities like Sydney).
Jonathan Godwin, Michael Schaarschmidt, Alexander Gaunt et al.
In this paper we show that simple noise regularisation can be an effective way to address GNN oversmoothing. First we argue that regularisers addressing oversmoothing should both penalise node latent similarity and encourage meaningful node representations. From this observation we derive "Noisy Nodes", a simple technique in which we corrupt the input graph with noise, and add a noise correcting node-level loss. The diverse node level loss encourages latent node diversity, and the denoising objective encourages graph manifold learning. Our regulariser applies well-studied methods in simple, straightforward ways which allow even generic architectures to overcome oversmoothing and achieve state of the art results on quantum chemistry tasks, and improve results significantly on Open Graph Benchmark (OGB) datasets. Our results suggest Noisy Nodes can serve as a complementary building block in the GNN toolkit.
Charlie Nash, Jacob Menick, Sander Dieleman et al.
The high dimensionality of images presents architecture and sampling-efficiency challenges for likelihood-based generative models. Previous approaches such as VQ-VAE use deep autoencoders to obtain compact representations, which are more practical as inputs for likelihood-based models. We present an alternative approach, inspired by common image compression methods like JPEG, and convert images to quantized discrete cosine transform (DCT) blocks, which are represented sparsely as a sequence of DCT channel, spatial location, and DCT coefficient triples. We propose a Transformer-based autoregressive architecture, which is trained to sequentially predict the conditional distribution of the next element in such sequences, and which scales effectively to high resolution images. On a range of image datasets, we demonstrate that our approach can generate high quality, diverse images, with sample metric scores competitive with state of the art methods. We additionally show that simple modifications to our method yield effective image colorization and super-resolution models.
Kimberly Stachenfeld, Jonathan Godwin, Peter Battaglia
Graph Neural Networks (GNNs) are the subject of intense focus by the machine learning community for problems involving relational reasoning. GNNs can be broadly divided into spatial and spectral approaches. Spatial approaches use a form of learned message-passing, in which interactions among vertices are computed locally, and information propagates over longer distances on the graph with greater numbers of message-passing steps. Spectral approaches use eigendecompositions of the graph Laplacian to produce a generalization of spatial convolutions to graph structured data which access information over short and long time scales simultaneously. Here we introduce the Spectral Graph Network, which applies message passing to both the spatial and spectral domains. Our model projects vertices of the spatial graph onto the Laplacian eigenvectors, which are each represented as vertices in a fully connected "spectral graph", and then applies learned message passing to them. We apply this model to various benchmark tasks including a graph-based variant of MNIST classification, molecular property prediction on MoleculeNet and QM9, and shortest path problems on random graphs. Our results show that the Spectral GN promotes efficient training, reaching high performance with fewer training iterations despite having more parameters. The model also provides robustness to edge dropout and outperforms baselines for the classification tasks. We also explore how these performance benefits depend on properties of the dataset.
Tobias Pfaff, Meire Fortunato, Alvaro Sanchez-Gonzalez et al.
Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike favorable trade-offs between accuracy and efficiency. However, high-dimensional scientific simulations are very expensive to run, and solvers and parameters must often be tuned individually to each system studied. Here we introduce MeshGraphNets, a framework for learning mesh-based simulations using graph neural networks. Our model can be trained to pass messages on a mesh graph and to adapt the mesh discretization during forward simulation. Our results show it can accurately predict the dynamics of a wide range of physical systems, including aerodynamics, structural mechanics, and cloth. The model's adaptivity supports learning resolution-independent dynamics and can scale to more complex state spaces at test time. Our method is also highly efficient, running 1-2 orders of magnitude faster than the simulation on which it is trained. Our approach broadens the range of problems on which neural network simulators can operate and promises to improve the efficiency of complex, scientific modeling tasks.
Miles Cranmer, Alvaro Sanchez-Gonzalez, Peter Battaglia et al.
We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent representations when we train a GNN in a supervised setting, then we apply symbolic regression to components of the learned model to extract explicit physical relations. We find the correct known equations, including force laws and Hamiltonians, can be extracted from the neural network. We then apply our method to a non-trivial cosmology example-a detailed dark matter simulation-and discover a new analytic formula which can predict the concentration of dark matter from the mass distribution of nearby cosmic structures. The symbolic expressions extracted from the GNN using our technique also generalized to out-of-distribution data better than the GNN itself. Our approach offers alternative directions for interpreting neural networks and discovering novel physical principles from the representations they learn.
Miles Cranmer, Sam Greydanus, Stephan Hoyer et al.
Accurate models of the world are built upon notions of its underlying symmetries. In physics, these symmetries correspond to conservation laws, such as for energy and momentum. Yet even though neural network models see increasing use in the physical sciences, they struggle to learn these symmetries. In this paper, we propose Lagrangian Neural Networks (LNNs), which can parameterize arbitrary Lagrangians using neural networks. In contrast to models that learn Hamiltonians, LNNs do not require canonical coordinates, and thus perform well in situations where canonical momenta are unknown or difficult to compute. Unlike previous approaches, our method does not restrict the functional form of learned energies and will produce energy-conserving models for a variety of tasks. We test our approach on a double pendulum and a relativistic particle, demonstrating energy conservation where a baseline approach incurs dissipation and modeling relativity without canonical coordinates where a Hamiltonian approach fails. Finally, we show how this model can be applied to graphs and continuous systems using a Lagrangian Graph Network, and demonstrate it on the 1D wave equation.
Charlie Nash, Yaroslav Ganin, S. M. Ali Eslami et al.
Polygon meshes are an efficient representation of 3D geometry, and are of central importance in computer graphics, robotics and games development. Existing learning-based approaches have avoided the challenges of working with 3D meshes, instead using alternative object representations that are more compatible with neural architectures and training approaches. We present an approach which models the mesh directly, predicting mesh vertices and faces sequentially using a Transformer-based architecture. Our model can condition on a range of inputs, including object classes, voxels, and images, and because the model is probabilistic it can produce samples that capture uncertainty in ambiguous scenarios. We show that the model is capable of producing high-quality, usable meshes, and establish log-likelihood benchmarks for the mesh-modelling task. We also evaluate the conditional models on surface reconstruction metrics against alternative methods, and demonstrate competitive performance despite not training directly on this task.
Alvaro Sanchez-Gonzalez, Jonathan Godwin, Tobias Pfaff et al.
Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our framework---which we term "Graph Network-based Simulators" (GNS)---represents the state of a physical system with particles, expressed as nodes in a graph, and computes dynamics via learned message-passing. Our results show that our model can generalize from single-timestep predictions with thousands of particles during training, to different initial conditions, thousands of timesteps, and at least an order of magnitude more particles at test time. Our model was robust to hyperparameter choices across various evaluation metrics: the main determinants of long-term performance were the number of message-passing steps, and mitigating the accumulation of error by corrupting the training data with noise. Our GNS framework advances the state-of-the-art in learned physical simulation, and holds promise for solving a wide range of complex forward and inverse problems.
Jessica B. Hamrick, Victor Bapst, Alvaro Sanchez-Gonzalez et al.
We introduce "Search with Amortized Value Estimates" (SAVE), an approach for combining model-free Q-learning with model-based Monte-Carlo Tree Search (MCTS). In SAVE, a learned prior over state-action values is used to guide MCTS, which estimates an improved set of state-action values. The new Q-estimates are then used in combination with real experience to update the prior. This effectively amortizes the value computation performed by MCTS, resulting in a cooperative relationship between model-free learning and model-based search. SAVE can be implemented on top of any Q-learning agent with access to a model, which we demonstrate by incorporating it into agents that perform challenging physical reasoning tasks and Atari. SAVE consistently achieves higher rewards with fewer training steps, and---in contrast to typical model-based search approaches---yields strong performance with very small search budgets. By combining real experience with information computed during search, SAVE demonstrates that it is possible to improve on both the performance of model-free learning and the computational cost of planning.
Victor Bapst, Alvaro Sanchez-Gonzalez, Omar Shams et al.
We introduce agents that use object-oriented reasoning to consider alternate states of the world in order to more quickly find solutions to problems. Specifically, a hierarchical controller directs a low-level agent to behave as if objects in the scene were added, deleted, or modified. The actions taken by the controller are defined over a graph-based representation of the scene, with actions corresponding to adding, deleting, or editing the nodes of a graph. We present preliminary results on three environments, demonstrating that our approach can achieve similar levels of reward as non-hierarchical agents, but with better data efficiency.
Alvaro Sanchez-Gonzalez, Victor Bapst, Kyle Cranmer et al.
We introduce an approach for imposing physically informed inductive biases in learned simulation models. We combine graph networks with a differentiable ordinary differential equation integrator as a mechanism for predicting future states, and a Hamiltonian as an internal representation. We find that our approach outperforms baselines without these biases in terms of predictive accuracy, energy accuracy, and zero-shot generalization to time-step sizes and integrator orders not experienced during training. This advances the state-of-the-art of learned simulation, and in principle is applicable beyond physical domains.
We introduce an approach for imposing physically motivated inductive biases on graph networks to learn interpretable representations and improved zero-shot generalization. Our experiments show that our graph network models, which implement this inductive bias, can learn message representations equivalent to the true force vector when trained on n-body gravitational and spring-like simulations. We use symbolic regression to fit explicit algebraic equations to our trained model's message function and recover the symbolic form of Newton's law of gravitation without prior knowledge. We also show that our model generalizes better at inference time to systems with more bodies than had been experienced during training. Our approach is extensible, in principle, to any unknown interaction law learned by a graph network, and offers a valuable technique for interpreting and inferring explicit causal theories about the world from implicit knowledge captured by deep learning.
Victor Bapst, Alvaro Sanchez-Gonzalez, Carl Doersch et al.
Physical construction---the ability to compose objects, subject to physical dynamics, to serve some function---is fundamental to human intelligence. We introduce a suite of challenging physical construction tasks inspired by how children play with blocks, such as matching a target configuration, stacking blocks to connect objects together, and creating shelter-like structures over target objects. We examine how a range of deep reinforcement learning agents fare on these challenges, and introduce several new approaches which provide superior performance. Our results show that agents which use structured representations (e.g., objects and scene graphs) and structured policies (e.g., object-centric actions) outperform those which use less structured representations, and generalize better beyond their training when asked to reason about larger scenes. Model-based agents which use Monte-Carlo Tree Search also outperform strictly model-free agents in our most challenging construction problems. We conclude that approaches which combine structured representations and reasoning with powerful learning are a key path toward agents that possess rich intuitive physics, scene understanding, and planning.
Discovering and exploiting the causal structure in the environment is a crucial challenge for intelligent agents. Here we explore whether causal reasoning can emerge via meta-reinforcement learning. We train a recurrent network with model-free reinforcement learning to solve a range of problems that each contain causal structure. We find that the trained agent can perform causal reasoning in novel situations in order to obtain rewards. The agent can select informative interventions, draw causal inferences from observational data, and make counterfactual predictions. Although established formal causal reasoning algorithms also exist, in this paper we show that such reasoning can arise from model-free reinforcement learning, and suggest that causal reasoning in complex settings may benefit from the more end-to-end learning-based approaches presented here. This work also offers new strategies for structured exploration in reinforcement learning, by providing agents with the ability to perform -- and interpret -- experiments.
We introduce Compositional Imitation Learning and Execution (CompILE): a framework for learning reusable, variable-length segments of hierarchically-structured behavior from demonstration data. CompILE uses a novel unsupervised, fully-differentiable sequence segmentation module to learn latent encodings of sequential data that can be re-composed and executed to perform new tasks. Once trained, our model generalizes to sequences of longer length and from environment instances not seen during training. We evaluate CompILE in a challenging 2D multi-task environment and a continuous control task, and show that it can find correct task boundaries and event encodings in an unsupervised manner. Latent codes and associated behavior policies discovered by CompILE can be used by a hierarchical agent, where the high-level policy selects actions in the latent code space, and the low-level, task-specific policies are simply the learned decoders. We found that our CompILE-based agent could learn given only sparse rewards, where agents without task-specific policies struggle.
Andrea Tacchetti, H. Francis Song, Pedro A. M. Mediano et al.
The behavioral dynamics of multi-agent systems have a rich and orderly structure, which can be leveraged to understand these systems, and to improve how artificial agents learn to operate in them. Here we introduce Relational Forward Models (RFM) for multi-agent learning, networks that can learn to make accurate predictions of agents' future behavior in multi-agent environments. Because these models operate on the discrete entities and relations present in the environment, they produce interpretable intermediate representations which offer insights into what drives agents' behavior, and what events mediate the intensity and valence of social interactions. Furthermore, we show that embedding RFM modules inside agents results in faster learning systems compared to non-augmented baselines. As more and more of the autonomous systems we develop and interact with become multi-agent in nature, developing richer analysis tools for characterizing how and why agents make decisions is increasingly necessary. Moreover, developing artificial agents that quickly and safely learn to coordinate with one another, and with humans in shared environments, is crucial.
Christopher J. Bates, Ilker Yildirim, Joshua B. Tenenbaum et al.
Humans can easily describe, imagine, and, crucially, predict a wide variety of behaviors of liquids--splashing, squirting, gushing, sloshing, soaking, dripping, draining, trickling, pooling, and pouring--despite tremendous variability in their material and dynamical properties. Here we propose and test a computational model of how people perceive and predict these liquid dynamics, based on coarse approximate simulations of fluids as collections of interacting particles. Our model is analogous to a "game engine in the head", drawing on techniques for interactive simulations (as in video games) that optimize for efficiency and natural appearance rather than physical accuracy. In two behavioral experiments, we found that the model accurately captured people's predictions about how liquids flow among complex solid obstacles, and was significantly better than two alternatives based on simple heuristics and deep neural networks. Our model was also able to explain how people's predictions varied as a function of the liquids' properties (e.g., viscosity and stickiness). Together, the model and empirical results extend the recent proposal that human physical scene understanding for the dynamics of rigid, solid objects can be supported by approximate probabilistic simulation, to the more complex and unexplored domain of fluid dynamics.
Mateusz Malinowski, Carl Doersch, Adam Santoro et al.
Attention mechanisms in biological perception are thought to select subsets of perceptual information for more sophisticated processing which would be prohibitive to perform on all sensory inputs. In computer vision, however, there has been relatively little exploration of hard attention, where some information is selectively ignored, in spite of the success of soft attention, where information is re-weighted and aggregated, but never filtered out. Here, we introduce a new approach for hard attention and find it achieves very competitive performance on a recently-released visual question answering datasets, equalling and in some cases surpassing similar soft attention architectures while entirely ignoring some features. Even though the hard attention mechanism is thought to be non-differentiable, we found that the feature magnitudes correlate with semantic relevance, and provide a useful signal for our mechanism's attentional selection criterion. Because hard attention selects important features of the input information, it can also be more efficient than analogous soft attention mechanisms. This is especially important for recent approaches that use non-local pairwise operations, whereby computational and memory costs are quadratic in the size of the set of features.
Vinicius Zambaldi, David Raposo, Adam Santoro et al.
We introduce an approach for deep reinforcement learning (RL) that improves upon the efficiency, generalization capacity, and interpretability of conventional approaches through structured perception and relational reasoning. It uses self-attention to iteratively reason about the relations between entities in a scene and to guide a model-free policy. Our results show that in a novel navigation and planning task called Box-World, our agent finds interpretable solutions that improve upon baselines in terms of sample complexity, ability to generalize to more complex scenes than experienced during training, and overall performance. In the StarCraft II Learning Environment, our agent achieves state-of-the-art performance on six mini-games -- surpassing human grandmaster performance on four. By considering architectural inductive biases, our work opens new directions for overcoming important, but stubborn, challenges in deep RL.
Alvaro Sanchez-Gonzalez, Nicolas Heess, Jost Tobias Springenberg et al.
Understanding and interacting with everyday physical scenes requires rich knowledge about the structure of the world, represented either implicitly in a value or policy function, or explicitly in a transition model. Here we introduce a new class of learnable models--based on graph networks--which implement an inductive bias for object- and relation-centric representations of complex, dynamical systems. Our results show that as a forward model, our approach supports accurate predictions from real and simulated data, and surprisingly strong and efficient generalization, across eight distinct physical systems which we varied parametrically and structurally. We also found that our inference model can perform system identification. Our models are also differentiable, and support online planning via gradient-based trajectory optimization, as well as offline policy optimization. Our framework offers new opportunities for harnessing and exploiting rich knowledge about the world, and takes a key step toward building machines with more human-like representations of the world.
Jessica B. Hamrick, Kelsey R. Allen, Victor Bapst et al.
While current deep learning systems excel at tasks such as object classification, language processing, and gameplay, few can construct or modify a complex system such as a tower of blocks. We hypothesize that what these systems lack is a "relational inductive bias": a capacity for reasoning about inter-object relations and making choices over a structured description of a scene. To test this hypothesis, we focus on a task that involves gluing pairs of blocks together to stabilize a tower, and quantify how well humans perform. We then introduce a deep reinforcement learning agent which uses object- and relation-centric scene and policy representations and apply it to the task. Our results show that these structured representations allow the agent to outperform both humans and more naive approaches, suggesting that relational inductive bias is an important component in solving structured reasoning problems and for building more intelligent, flexible machines.
Caglar Gulcehre, Misha Denil, Mateusz Malinowski et al.
We introduce hyperbolic attention networks to endow neural networks with enough capacity to match the complexity of data with hierarchical and power-law structure. A few recent approaches have successfully demonstrated the benefits of imposing hyperbolic geometry on the parameters of shallow networks. We extend this line of work by imposing hyperbolic geometry on the activations of neural networks. This allows us to exploit hyperbolic geometry to reason about embeddings produced by deep networks. We achieve this by re-expressing the ubiquitous mechanism of soft attention in terms of operations defined for hyperboloid and Klein models. Our method shows improvements in terms of generalization on neural machine translation, learning on graphs and visual question answering tasks while keeping the neural representations compact.
Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful new approach for learning generative models over graphs, which can capture both their structure and attributes. Our approach uses graph neural networks to express probabilistic dependencies among a graph's nodes and edges, and can, in principle, learn distributions over any arbitrary graph. In a series of experiments our results show that once trained, our models can generate good quality samples of both synthetic graphs as well as real molecular graphs, both unconditionally and conditioned on data. Compared to baselines that do not use graph-structured representations, our models often perform far better. We also explore key challenges of learning generative models of graphs, such as how to handle symmetries and ordering of elements during the graph generation process, and offer possible solutions. Our work is the first and most general approach for learning generative models over arbitrary graphs, and opens new directions for moving away from restrictions of vector- and sequence-like knowledge representations, toward more expressive and flexible relational data structures.
M. Botvinick, D. G. T. Barrett, P. Battaglia et al.
We agree with Lake and colleagues on their list of key ingredients for building humanlike intelligence, including the idea that model-based reasoning is essential. However, we favor an approach that centers on one additional ingredient: autonomy. In particular, we aim toward agents that can both build and exploit their own internal models, with minimal human hand-engineering. We believe an approach centered on autonomous learning has the greatest chance of success as we scale toward real-world complexity, tackling domains for which ready-made formal models are not available. Here we survey several important examples of the progress that has been made toward building autonomous agents with humanlike abilities, and highlight some outstanding challenges.
Théophane Weber, Sébastien Racanière, David P. Reichert et al.
We introduce Imagination-Augmented Agents (I2As), a novel architecture for deep reinforcement learning combining model-free and model-based aspects. In contrast to most existing model-based reinforcement learning and planning methods, which prescribe how a model should be used to arrive at a policy, I2As learn to interpret predictions from a learned environment model to construct implicit plans in arbitrary ways, by using the predictions as additional context in deep policy networks. I2As show improved data efficiency, performance, and robustness to model misspecification compared to several baselines.
Conventional wisdom holds that model-based planning is a powerful approach to sequential decision-making. It is often very challenging in practice, however, because while a model can be used to evaluate a plan, it does not prescribe how to construct a plan. Here we introduce the "Imagination-based Planner", the first model-based, sequential decision-making agent that can learn to construct, evaluate, and execute plans. Before any action, it can perform a variable number of imagination steps, which involve proposing an imagined action and evaluating it with its model-based imagination. All imagined actions and outcomes are aggregated, iteratively, into a "plan context" which conditions future real and imagined actions. The agent can even decide how to imagine: testing out alternative imagined actions, chaining sequences of actions together, or building a more complex "imagination tree" by navigating flexibly among the previously imagined states using a learned policy. And our agent can learn to plan economically, jointly optimizing for external rewards and computational costs associated with using its imagination. We show that our architecture can learn to solve a challenging continuous control problem, and also learn elaborate planning strategies in a discrete maze-solving task. Our work opens a new direction toward learning the components of a model-based planning system and how to use them.
Nicholas Watters, Andrea Tacchetti, Theophane Weber et al.
From just a glance, humans can make rich predictions about the future state of a wide range of physical systems. On the other hand, modern approaches from engineering, robotics, and graphics are often restricted to narrow domains and require direct measurements of the underlying states. We introduce the Visual Interaction Network, a general-purpose model for learning the dynamics of a physical system from raw visual observations. Our model consists of a perceptual front-end based on convolutional neural networks and a dynamics predictor based on interaction networks. Through joint training, the perceptual front-end learns to parse a dynamic visual scene into a set of factored latent object representations. The dynamics predictor learns to roll these states forward in time by computing their interactions and dynamics, producing a predicted physical trajectory of arbitrary length. We found that from just six input video frames the Visual Interaction Network can generate accurate future trajectories of hundreds of time steps on a wide range of physical systems. Our model can also be applied to scenes with invisible objects, inferring their future states from their effects on the visible objects, and can implicitly infer the unknown mass of objects. Our results demonstrate that the perceptual module and the object-based dynamics predictor module can induce factored latent representations that support accurate dynamical predictions. This work opens new opportunities for model-based decision-making and planning from raw sensory observations in complex physical environments.
Adam Santoro, David Raposo, David G. T. Barrett et al.
Relational reasoning is a central component of generally intelligent behavior, but has proven difficult for neural networks to learn. In this paper we describe how to use Relation Networks (RNs) as a simple plug-and-play module to solve problems that fundamentally hinge on relational reasoning. We tested RN-augmented networks on three tasks: visual question answering using a challenging dataset called CLEVR, on which we achieve state-of-the-art, super-human performance; text-based question answering using the bAbI suite of tasks; and complex reasoning about dynamic physical systems. Then, using a curated dataset called Sort-of-CLEVR we show that powerful convolutional networks do not have a general capacity to solve relational questions, but can gain this capacity when augmented with RNs. Our work shows how a deep learning architecture equipped with an RN module can implicitly discover and learn to reason about entities and their relations.
Jessica B. Hamrick, Andrew J. Ballard, Razvan Pascanu et al.
Many machine learning systems are built to solve the hardest examples of a particular task, which often makes them large and expensive to run---especially with respect to the easier examples, which might require much less computation. For an agent with a limited computational budget, this "one-size-fits-all" approach may result in the agent wasting valuable computation on easy examples, while not spending enough on hard examples. Rather than learning a single, fixed policy for solving all instances of a task, we introduce a metacontroller which learns to optimize a sequence of "imagined" internal simulations over predictive models of the world in order to construct a more informed, and more economical, solution. The metacontroller component is a model-free reinforcement learning agent, which decides both how many iterations of the optimization procedure to run, as well as which model to consult on each iteration. The models (which we call "experts") can be state transition models, action-value functions, or any other mechanism that provides information useful for solving the task, and can be learned on-policy or off-policy in parallel with the metacontroller. When the metacontroller, controller, and experts were trained with "interaction networks" (Battaglia et al., 2016) as expert models, our approach was able to solve a challenging decision-making problem under complex non-linear dynamics. The metacontroller learned to adapt the amount of computation it performed to the difficulty of the task, and learned how to choose which experts to consult by factoring in both their reliability and individual computational resource costs. This allowed the metacontroller to achieve a lower overall cost (task loss plus computational cost) than more traditional fixed policy approaches. These results demonstrate that our approach is a powerful framework for using rich forward models for efficient model-based reinforcement learning.