Loss Surface Simplexes for Mode Connecting Volumes and Fast Ensembling

With a better understanding of the loss surfaces for multilayer networks, we can build more robust and accurate training procedures. Recently it was discovered that independently trained SGD solutions can be connected along one-dimensional paths of near-constant training loss. In this paper, we show that there are mode-connecting simplicial complexes that form multi-dimensional manifolds of low loss, connecting many independently trained models. Inspired by this discovery, we show how to efficiently build simplicial complexes for fast ensembling, outperforming independently trained deep ensembles in accuracy, calibration, and robustness to dataset shift. Notably, our approach only requires a few training epochs to discover a low-loss simplex, starting from a pre-trained solution. Code is available at https://github.com/g-benton/loss-surface-simplexes.

Simplifying Hamiltonian and Lagrangian Neural Networks via Explicit Constraints

Reasoning about the physical world requires models that are endowed with the right inductive biases to learn the underlying dynamics. Recent works improve generalization for predicting trajectories by learning the Hamiltonian or Lagrangian of a system rather than the differential equations directly. While these methods encode the constraints of the systems using generalized coordinates, we show that embedding the system into Cartesian coordinates and enforcing the constraints explicitly with Lagrange multipliers dramatically simplifies the learning problem. We introduce a series of challenging chaotic and extended-body systems, including systems with N-pendulums, spring coupling, magnetic fields, rigid rotors, and gyroscopes, to push the limits of current approaches. Our experiments show that Cartesian coordinates with explicit constraints lead to a 100x improvement in accuracy and data efficiency.

Learning Invariances in Neural Networks

Invariances to translations have imbued convolutional neural networks with powerful generalization properties. However, we often do not know a priori what invariances are present in the data, or to what extent a model should be invariant to a given symmetry group. We show how to \emph{learn} invariances and equivariances by parameterizing a distribution over augmentations and optimizing the training loss simultaneously with respect to the network parameters and augmentation parameters. With this simple procedure we can recover the correct set and extent of invariances on image classification, regression, segmentation, and molecular property prediction from a large space of augmentations, on training data alone.

On the model-based stochastic value gradient for continuous reinforcement learning

Model-based reinforcement learning approaches add explicit domain knowledge to agents in hopes of improving the sample-efficiency in comparison to model-free agents. However, in practice model-based methods are unable to achieve the same asymptotic performance on challenging continuous control tasks due to the complexity of learning and controlling an explicit world model. In this paper we investigate the stochastic value gradient (SVG), which is a well-known family of methods for controlling continuous systems which includes model-based approaches that distill a model-based value expansion into a model-free policy. We consider a variant of the model-based SVG that scales to larger systems and uses 1) an entropy regularization to help with exploration, 2) a learned deterministic world model to improve the short-horizon value estimate, and 3) a learned model-free value estimate after the model's rollout. This SVG variation captures the model-free soft actor-critic method as an instance when the model rollout horizon is zero, and otherwise uses short-horizon model rollouts to improve the value estimate for the policy update. We surpass the asymptotic performance of other model-based methods on the proprioceptive MuJoCo locomotion tasks from the OpenAI gym, including a humanoid. We notably achieve these results with a simple deterministic world model without requiring an ensemble.

Improving GAN Training with Probability Ratio Clipping and Sample Reweighting

Despite success on a wide range of problems related to vision, generative adversarial networks (GANs) can suffer from inferior performance due to unstable training, especially for text generation. We propose a new variational GAN training framework which enjoys superior training stability. Our approach is inspired by a connection of GANs and reinforcement learning under a variational perspective. The connection leads to (1) probability ratio clipping that regularizes generator training to prevent excessively large updates, and (2) a sample re-weighting mechanism that stabilizes discriminator training by downplaying bad-quality fake samples. We provide theoretical analysis on the convergence of our approach. By plugging the training approach in diverse state-of-the-art GAN architectures, we obtain significantly improved performance over a range of tasks, including text generation, text style transfer, and image generation.

Why Normalizing Flows Fail to Detect Out-of-Distribution Data

Detecting out-of-distribution (OOD) data is crucial for robust machine learning systems. Normalizing flows are flexible deep generative models that often surprisingly fail to distinguish between in- and out-of-distribution data: a flow trained on pictures of clothing assigns higher likelihood to handwritten digits. We investigate why normalizing flows perform poorly for OOD detection. We demonstrate that flows learn local pixel correlations and generic image-to-latent-space transformations which are not specific to the target image dataset. We show that by modifying the architecture of flow coupling layers we can bias the flow towards learning the semantic structure of the target data, improving OOD detection. Our investigation reveals that properties that enable flows to generate high-fidelity images can have a detrimental effect on OOD detection.

Bayesian Deep Learning and a Probabilistic Perspective of Generalization

The key distinguishing property of a Bayesian approach is marginalization, rather than using a single setting of weights. Bayesian marginalization can particularly improve the accuracy and calibration of modern deep neural networks, which are typically underspecified by the data, and can represent many compelling but different solutions. We show that deep ensembles provide an effective mechanism for approximate Bayesian marginalization, and propose a related approach that further improves the predictive distribution by marginalizing within basins of attraction, without significant overhead. We also investigate the prior over functions implied by a vague distribution over neural network weights, explaining the generalization properties of such models from a probabilistic perspective. From this perspective, we explain results that have been presented as mysterious and distinct to neural network generalization, such as the ability to fit images with random labels, and show that these results can be reproduced with Gaussian processes. Finally, we provide a Bayesian perspective on tempering for calibrating predictive distributions.

Rethinking Parameter Counting in Deep Models: Effective Dimensionality Revisited

Neural networks appear to have mysterious generalization properties when using parameter counting as a proxy for complexity. Indeed, neural networks often have many more parameters than there are data points, yet still provide good generalization performance. Moreover, when we measure generalization as a function of parameters, we see double descent behaviour, where the test error decreases, increases, and then again decreases. We show that many of these properties become understandable when viewed through the lens of effective dimensionality, which measures the dimensionality of the parameter space determined by the data. We relate effective dimensionality to posterior contraction in Bayesian deep learning, model selection, double descent, and functional diversity in loss surfaces, leading to a richer understanding of the interplay between parameters and functions in deep models.

Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data

The translation equivariance of convolutional layers enables convolutional neural networks to generalize well on image problems. While translation equivariance provides a powerful inductive bias for images, we often additionally desire equivariance to other transformations, such as rotations, especially for non-image data. We propose a general method to construct a convolutional layer that is equivariant to transformations from any specified Lie group with a surjective exponential map. Incorporating equivariance to a new group requires implementing only the group exponential and logarithm maps, enabling rapid prototyping. Showcasing the simplicity and generality of our method, we apply the same model architecture to images, ball-and-stick molecular data, and Hamiltonian dynamical systems. For Hamiltonian systems, the equivariance of our models is especially impactful, leading to exact conservation of linear and angular momentum.