Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory calculations. We illustrate the usage of the dataset by training graph neural networks to predict structural relaxations from randomly generated structures. Our models directly predict stresses in addition to forces, which allows them to accurately simulate relaxations of both ionic positions and lattice vectors. We show that models trained on the molecular dynamics simulations fail to simulate relaxations from random structures, while training on our data leads to up to two orders of magnitude decrease in error for the same task. Our model is able to find an experimentally verified structure of a stoichiometry held out from training. We find that randomly perturbing atomic positions during training improves both the accuracy and out of domain generalization of the models.

Pre-training is a dominant paradigm in computer vision. For example, supervised ImageNet pre-training is commonly used to initialize the backbones of object detection and segmentation models. He et al., however, show a surprising result that ImageNet pre-training has limited impact on COCO object detection. Here we investigate self-training as another method to utilize additional data on the same setup and contrast it against ImageNet pre-training. Our study reveals the generality and flexibility of self-training with three additional insights: 1) stronger data augmentation and more labeled data further diminish the value of pre-training, 2) unlike pre-training, self-training is always helpful when using stronger data augmentation, in both low-data and high-data regimes, and 3) in the case that pre-training is helpful, self-training improves upon pre-training. For example, on the COCO object detection dataset, pre-training benefits when we use one fifth of the labeled data, and hurts accuracy when we use all labeled data. Self-training, on the other hand, shows positive improvements from +1.3 to +3.4AP across all dataset sizes. In other words, self-training works well exactly on the same setup that pre-training does not work (using ImageNet to help COCO). On the PASCAL segmentation dataset, which is a much smaller dataset than COCO, though pre-training does help significantly, self-training improves upon the pre-trained model. On COCO object detection, we achieve 54.3AP, an improvement of +1.5AP over the strongest SpineNet model. On PASCAL segmentation, we achieve 90.5 mIOU, an improvement of +1.5% mIOU over the previous state-of-the-art result by DeepLabv3+.

A large fraction of computational science involves simulating the dynamics of particles that interact via pairwise or many-body interactions. These simulations, called Molecular Dynamics (MD), span a vast range of subjects from physics and materials science to biochemistry and drug discovery. Most MD software involves significant use of handwritten derivatives and code reuse across C++, FORTRAN, and CUDA. This is reminiscent of the state of machine learning before automatic differentiation became popular. In this work we bring the substantial advances in software that have taken place in machine learning to MD with JAX, M.D. (JAX MD). JAX MD is an end-to-end differentiable MD package written entirely in Python that can be just-in-time compiled to CPU, GPU, or TPU. JAX MD allows researchers to iterate extremely quickly and lets researchers easily incorporate machine learning models into their workflows. Finally, since all of the simulation code is written in Python, researchers can have unprecedented flexibility in setting up experiments without having to edit any low-level C++ or CUDA code. In addition to making existing workloads easier, JAX MD allows researchers to take derivatives through whole-simulations as well as seamlessly incorporate neural networks into simulations. This paper explores the architecture of JAX MD and its capabilities through several vignettes. Code is available at www.github.com/google/jax-md. We also provide an interactive Colab notebook that goes through all of the experiments discussed in the paper.

Achieving robustness to distributional shift is a longstanding and challenging goal of computer vision. Data augmentation is a commonly used approach for improving robustness, however robustness gains are typically not uniform across corruption types. Indeed increasing performance in the presence of random noise is often met with reduced performance on other corruptions such as contrast change. Understanding when and why these sorts of trade-offs occur is a crucial step towards mitigating them. Towards this end, we investigate recently observed trade-offs caused by Gaussian data augmentation and adversarial training. We find that both methods improve robustness to corruptions that are concentrated in the high frequency domain while reducing robustness to corruptions that are concentrated in the low frequency domain. This suggests that one way to mitigate these trade-offs via data augmentation is to use a more diverse set of augmentations. Towards this end we observe that AutoAugment, a recently proposed data augmentation policy optimized for clean accuracy, achieves state-of-the-art robustness on the CIFAR-10-C and ImageNet-C benchmarks.

State-of-the art vision models can achieve superhuman performance on image classification tasks when testing and training data come from the same distribution. However, when models are tested on corrupted images (e.g. due to scale changes, translations, or shifts in brightness or contrast), performance degrades significantly. Here, we explore the possibility of meta-training a learned optimizer that can train image classification models such that they are robust to common image corruptions. Specifically, we are interested training models that are more robust to noise distributions not present in the training data. We find that a learned optimizer meta-trained to produce models which are robust to Gaussian noise trains models that are more robust to Gaussian noise at other scales compared to traditional optimizers like Adam. The effect of meta-training is more complicated when targeting a more general set of noise distributions, but led to improved performance on half of held-out corruption tasks. Our results suggest that meta-learning provides a novel approach for studying and improving the robustness of deep learning models.

Deploying machine learning systems in the real world requires both high accuracy on clean data and robustness to naturally occurring corruptions. While architectural advances have led to improved accuracy, building robust models remains challenging. Prior work has argued that there is an inherent trade-off between robustness and accuracy, which is exemplified by standard data augment techniques such as Cutout, which improves clean accuracy but not robustness, and additive Gaussian noise, which improves robustness but hurts accuracy. To overcome this trade-off, we introduce Patch Gaussian, a simple augmentation scheme that adds noise to randomly selected patches in an input image. Models trained with Patch Gaussian achieve state of the art on the CIFAR-10 and ImageNetCommon Corruptions benchmarks while also improving accuracy on clean data. We find that this augmentation leads to reduced sensitivity to high frequency noise(similar to Gaussian) while retaining the ability to take advantage of relevant high frequency information in the image (similar to Cutout). Finally, we show that Patch Gaussian can be used in conjunction with other regularization methods and data augmentation policies such as AutoAugment, and improves performance on the COCO object detection benchmark.

We present SpecAugment, a simple data augmentation method for speech recognition. SpecAugment is applied directly to the feature inputs of a neural network (i.e., filter bank coefficients). The augmentation policy consists of warping the features, masking blocks of frequency channels, and masking blocks of time steps. We apply SpecAugment on Listen, Attend and Spell networks for end-to-end speech recognition tasks. We achieve state-of-the-art performance on the LibriSpeech 960h and Swichboard 300h tasks, outperforming all prior work. On LibriSpeech, we achieve 6.8% WER on test-other without the use of a language model, and 5.8% WER with shallow fusion with a language model. This compares to the previous state-of-the-art hybrid system of 7.5% WER. For Switchboard, we achieve 7.2%/14.6% on the Switchboard/CallHome portion of the Hub5'00 test set without the use of a language model, and 6.8%/14.1% with shallow fusion, which compares to the previous state-of-the-art hybrid system at 8.3%/17.3% WER.

In this paper, we take a closer look at data augmentation for images, and describe a simple procedure called AutoAugment to search for improved data augmentation policies. Our key insight is to create a search space of data augmentation policies, evaluating the quality of a particular policy directly on the dataset of interest. In our implementation, we have designed a search space where a policy consists of many sub-policies, one of which is randomly chosen for each image in each mini-batch. A sub-policy consists of two operations, each operation being an image processing function such as translation, rotation, or shearing, and the probabilities and magnitudes with which the functions are applied. We use a search algorithm to find the best policy such that the neural network yields the highest validation accuracy on a target dataset. Our method achieves state-of-the-art accuracy on CIFAR-10, CIFAR-100, SVHN, and ImageNet (without additional data). On ImageNet, we attain a Top-1 accuracy of 83.54%. On CIFAR-10, we achieve an error rate of 1.48%, which is 0.65% better than the previous state-of-the-art. Finally, policies learned from one dataset can be transferred to work well on other similar datasets. For example, the policy learned on ImageNet allows us to achieve state-of-the-art accuracy on the fine grained visual classification dataset Stanford Cars, without fine-tuning weights pre-trained on additional data. Code to train Wide-ResNet, Shake-Shake and ShakeDrop models with AutoAugment policies can be found at https://github.com/tensorflow/models/tree/master/research/autoaugment

Semi-supervised learning (SSL) provides a powerful framework for leveraging unlabeled data when labels are limited or expensive to obtain. SSL algorithms based on deep neural networks have recently proven successful on standard benchmark tasks. However, we argue that these benchmarks fail to address many issues that these algorithms would face in real-world applications. After creating a unified reimplementation of various widely-used SSL techniques, we test them in a suite of experiments designed to address these issues. We find that the performance of simple baselines which do not use unlabeled data is often underreported, that SSL methods differ in sensitivity to the amount of labeled and unlabeled data, and that performance can degrade substantially when the unlabeled dataset contains out-of-class examples. To help guide SSL research towards real-world applicability, we make our unified reimplemention and evaluation platform publicly available.

It is becoming increasingly clear that many machine learning classifiers are vulnerable to adversarial examples. In attempting to explain the origin of adversarial examples, previous studies have typically focused on the fact that neural networks operate on high dimensional data, they overfit, or they are too linear. Here we argue that the origin of adversarial examples is primarily due to an inherent uncertainty that neural networks have about their predictions. We show that the functional form of this uncertainty is independent of architecture, dataset, and training protocol; and depends only on the statistics of the logit differences of the network, which do not change significantly during training. This leads to adversarial error having a universal scaling, as a power-law, with respect to the size of the adversarial perturbation. We show that this universality holds for a broad range of datasets (MNIST, CIFAR10, ImageNet, and random data), models (including state-of-the-art deep networks, linear models, adversarially trained networks, and networks trained on randomly shuffled labels), and attacks (FGSM, step l.l., PGD). Motivated by these results, we study the effects of reducing prediction entropy on adversarial robustness. Finally, we study the effect of network architectures on adversarial sensitivity. To do this, we use neural architecture search with reinforcement learning to find adversarially robust architectures on CIFAR10. Our resulting architecture is more robust to white \emph{and} black box attacks compared to previous attempts.