arXiv subjects

Ekin D. Cubuk

Publications and source records attributed to Ekin D. Cubuk.

At least 19 recordsLinked to original sources

arXiv2024

Generative Hierarchical Materials Search

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.

cond-mat.mtrl-sci↗

arXiv2023

Dataset of Random Relaxations for Crystal Structure Search of Li-Si System

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.

cond-mat.mtrl-sci↗

arXiv2022

Do better ImageNet classifiers assess perceptual similarity better?

Perceptual distances between images, as measured in the space of pre-trained deep features, have outperformed prior low-level, pixel-based metrics on assessing perceptual similarity. While the capabilities of older and less accurate models such as AlexNet and VGG to capture perceptual similarity are well known, modern and more accurate models are less studied. In this paper, we present a large-scale empirical study to assess how well ImageNet classifiers perform on perceptual similarity. First, we observe a inverse correlation between ImageNet accuracy and Perceptual Scores of modern networks such as ResNets, EfficientNets, and Vision Transformers: that is better classifiers achieve worse Perceptual Scores. Then, we examine the ImageNet accuracy/Perceptual Score relationship on varying the depth, width, number of training steps, weight decay, label smoothing, and dropout. Higher accuracy improves Perceptual Score up to a certain point, but we uncover a Pareto frontier between accuracies and Perceptual Score in the mid-to-high accuracy regime. We explore this relationship further using a number of plausible hypotheses such as distortion invariance, spatial frequency sensitivity, and alternative perceptual functions. Interestingly we discover shallow ResNets and ResNets trained for less than 5 epochs only on ImageNet, whose emergent Perceptual Score matches the prior best networks trained directly on supervised human perceptual judgements. The checkpoints for the models in our study are available at https://console.cloud.google.com/storage/browser/gresearch/perceptual_similarity.

cs.CV↗

arXiv2022

G-Augment: Searching for the Meta-Structure of Data Augmentation Policies for ASR

Data augmentation is a ubiquitous technique used to provide robustness to automatic speech recognition (ASR) training. However, even as so much of the ASR training process has become automated and more "end-to-end", the data augmentation policy (what augmentation functions to use, and how to apply them) remains hand-crafted. We present Graph-Augment, a technique to define the augmentation space as directed acyclic graphs (DAGs) and search over this space to optimize the augmentation policy itself. We show that given the same computational budget, policies produced by G-Augment are able to perform better than SpecAugment policies obtained by random search on fine-tuning tasks on CHiME-6 and AMI. G-Augment is also able to establish a new state-of-the-art ASR performance on the CHiME-6 evaluation set (30.7% WER). We further demonstrate that G-Augment policies show better transfer properties across warm-start to cold-start training and model size compared to random-searched SpecAugment policies.

cs.LG↗

arXiv2022

No One Representation to Rule Them All: Overlapping Features of Training Methods

Despite being able to capture a range of features of the data, high accuracy models trained with supervision tend to make similar predictions. This seemingly implies that high-performing models share similar biases regardless of training methodology, which would limit ensembling benefits and render low-accuracy models as having little practical use. Against this backdrop, recent work has developed quite different training techniques, such as large-scale contrastive learning, yielding competitively high accuracy on generalization and robustness benchmarks. This motivates us to revisit the assumption that models necessarily learn similar functions. We conduct a large-scale empirical study of models across hyper-parameters, architectures, frameworks, and datasets. We find that model pairs that diverge more in training methodology display categorically different generalization behavior, producing increasingly uncorrelated errors. We show these models specialize in subdomains of the data, leading to higher ensemble performance: with just 2 models (each with ImageNet accuracy ~76.5%), we can create ensembles with 83.4% (+7% boost). Surprisingly, we find that even significantly low-accuracy models can be used to improve high-accuracy models. Finally, we show diverging training methodology yield representations that capture overlapping (but not supersetting) feature sets which, when combined, lead to increased downstream performance.

cs.LG↗

arXiv2021

dPV: An End-to-End Differentiable Solar-Cell Simulator

We introduce dPV, an end-to-end differentiable photovoltaic (PV) cell simulator based on the drift-diffusion model and Beer-Lambert law for optical absorption. dPV is programmed in Python using JAX, an automatic differentiation (AD) library for scientific computing. Using AD coupled with the implicit function theorem, dPV computes the power conversion efficiency (PCE) of an input PV design as well as the derivative of the PCE with respect to any input parameters, all within comparable time of solving the forward problem. We show an example of perovskite solar-cell optimization and multi-parameter discovery, and compare results with random search and finite differences. The simulator can be integrated with optimization algorithms and neural networks, opening up possibilities for data-efficient optimization and parameter discovery.

physics.comp-ph↗

arXiv2021

Multi-Task Self-Training for Learning General Representations

Despite the fast progress in training specialized models for various tasks, learning a single general model that works well for many tasks is still challenging for computer vision. Here we introduce multi-task self-training (MuST), which harnesses the knowledge in independent specialized teacher models (e.g., ImageNet model on classification) to train a single general student model. Our approach has three steps. First, we train specialized teachers independently on labeled datasets. We then use the specialized teachers to label an unlabeled dataset to create a multi-task pseudo labeled dataset. Finally, the dataset, which now contains pseudo labels from teacher models trained on different datasets/tasks, is then used to train a student model with multi-task learning. We evaluate the feature representations of the student model on 6 vision tasks including image recognition (classification, detection, segmentation)and 3D geometry estimation (depth and surface normal estimation). MuST is scalable with unlabeled or partially labeled datasets and outperforms both specialized supervised models and self-supervised models when training on large scale datasets. Lastly, we show MuST can improve upon already strong checkpoints trained with billions of examples. The results suggest self-training is a promising direction to aggregate labeled and unlabeled training data for learning general feature representations.

cs.CV↗

arXiv2021

Simple Copy-Paste is a Strong Data Augmentation Method for Instance Segmentation

Building instance segmentation models that are data-efficient and can handle rare object categories is an important challenge in computer vision. Leveraging data augmentations is a promising direction towards addressing this challenge. Here, we perform a systematic study of the Copy-Paste augmentation ([13, 12]) for instance segmentation where we randomly paste objects onto an image. Prior studies on Copy-Paste relied on modeling the surrounding visual context for pasting the objects. However, we find that the simple mechanism of pasting objects randomly is good enough and can provide solid gains on top of strong baselines. Furthermore, we show Copy-Paste is additive with semi-supervised methods that leverage extra data through pseudo labeling (e.g. self-training). On COCO instance segmentation, we achieve 49.1 mask AP and 57.3 box AP, an improvement of +0.6 mask AP and +1.5 box AP over the previous state-of-the-art. We further demonstrate that Copy-Paste can lead to significant improvements on the LVIS benchmark. Our baseline model outperforms the LVIS 2020 Challenge winning entry by +3.6 mask AP on rare categories.

cs.CV↗

arXiv2021

Revisiting ResNets: Improved Training and Scaling Strategies

Novel computer vision architectures monopolize the spotlight, but the impact of the model architecture is often conflated with simultaneous changes to training methodology and scaling strategies. Our work revisits the canonical ResNet (He et al., 2015) and studies these three aspects in an effort to disentangle them. Perhaps surprisingly, we find that training and scaling strategies may matter more than architectural changes, and further, that the resulting ResNets match recent state-of-the-art models. We show that the best performing scaling strategy depends on the training regime and offer two new scaling strategies: (1) scale model depth in regimes where overfitting can occur (width scaling is preferable otherwise); (2) increase image resolution more slowly than previously recommended (Tan & Le, 2019). Using improved training and scaling strategies, we design a family of ResNet architectures, ResNet-RS, which are 1.7x - 2.7x faster than EfficientNets on TPUs, while achieving similar accuracies on ImageNet. In a large-scale semi-supervised learning setup, ResNet-RS achieves 86.2% top-1 ImageNet accuracy, while being 4.7x faster than EfficientNet NoisyStudent. The training techniques improve transfer performance on a suite of downstream tasks (rivaling state-of-the-art self-supervised algorithms) and extend to video classification on Kinetics-400. We recommend practitioners use these simple revised ResNets as baselines for future research.

cs.CV↗

arXiv2020

JAX, M.D.: A Framework for Differentiable Physics

We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks that can be integrated into these environments without writing any additional code. Since the simulations themselves are differentiable functions, entire trajectories can be differentiated to perform meta-optimization. These features are built on primitive operations, such as spatial partitioning, that allow simulations to scale to hundreds-of-thousands of particles on a single GPU. These primitives are flexible enough that they can be used to scale up workloads outside of molecular dynamics. We present several examples that highlight the features of JAX MD including: integration of graph neural networks into traditional simulations, meta-optimization through minimization of particle packings, and a multi-agent flocking simulation. JAX MD is available at www.github.com/google/jax-md.

physics.comp-ph↗

arXiv2020

FixMatch: Simplifying Semi-Supervised Learning with Consistency and Confidence

Semi-supervised learning (SSL) provides an effective means of leveraging unlabeled data to improve a model's performance. In this paper, we demonstrate the power of a simple combination of two common SSL methods: consistency regularization and pseudo-labeling. Our algorithm, FixMatch, first generates pseudo-labels using the model's predictions on weakly-augmented unlabeled images. For a given image, the pseudo-label is only retained if the model produces a high-confidence prediction. The model is then trained to predict the pseudo-label when fed a strongly-augmented version of the same image. Despite its simplicity, we show that FixMatch achieves state-of-the-art performance across a variety of standard semi-supervised learning benchmarks, including 94.93% accuracy on CIFAR-10 with 250 labels and 88.61% accuracy with 40 -- just 4 labels per class. Since FixMatch bears many similarities to existing SSL methods that achieve worse performance, we carry out an extensive ablation study to tease apart the experimental factors that are most important to FixMatch's success. We make our code available at https://github.com/google-research/fixmatch.

cs.LG↗

arXiv2020

Self-assembling kinetics: Accessing a new design space via differentiable statistical-physics models

The inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally important is the inverse problem of designing emergent kinetics, but this has received considerably less attention. Using recent advances in automatic differentiation, we show how kinetic pathways can be precisely designed by directly differentiating through statistical-physics models, namely free energy calculations and molecular dynamics simulations. We consider two systems that are crucial to our understanding of structural self-assembly: bulk crystallization and small nanoclusters. In each case we are able to assemble precise dynamical features. Using gradient information, we manipulate interactions among constituent particles to tune the rate at which these systems yield specific structures of interest. Moreover, we use this approach to learn non-trivial features about the high-dimensional design space, allowing us to accurately predict when multiple kinetic features can be simultaneously and independently controlled. These results provide a concrete and generalizable foundation for studying non-structural self-assembly, including kinetic properties as well as other complex emergent properties, in a vast array of systems.

physics.comp-ph↗

arXiv2020

Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics

Including prior knowledge is important for effective machine learning models in physics, and is usually achieved by explicitly adding loss terms or constraints on model architectures. Prior knowledge embedded in the physics computation itself rarely draws attention. We show that solving the Kohn-Sham equations when training neural networks for the exchange-correlation functional provides an implicit regularization that greatly improves generalization. Two separations suffice for learning the entire one-dimensional H$_2$ dissociation curve within chemical accuracy, including the strongly correlated region. Our models also generalize to unseen types of molecules and overcome self-interaction error.

physics.comp-ph↗

arXiv2020

Rethinking Pre-training and Self-training

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+.

cs.CV↗

arXiv2020

A Fourier Perspective on Model Robustness in Computer Vision

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 benchmark.

cs.LG↗

arXiv2020

Unifying framework for strong and fragile liquids via machine learning: a study of liquid silica

The fragility of a glassforming liquid characterizes how rapidly its relaxation dynamics slow down with cooling. The viscosity of strong liquids follows an Arrhenius law with a temperature-independent barrier height to rearrangements responsible for relaxation, whereas fragile liquids experience a much faster increase in their dynamics, suggesting a barrier height that increases with decreasing temperature. Strong glassformers are typically network glasses, while fragile glassformers are typically molecular or hard-sphere-like. As a result of these differences at the microscopic level, strong and fragile glassformers are usually treated separately from a theoretical point of view. Silica is the archetypal strong glassformer at low temperatures, but also exhibits a mysterious strong-to-fragile crossover at higher temperatures. Here we show that softness, a structure-based machine learned parameter that has previously been applied to fragile glassformers provides a useful description of model liquid silica in the strong and fragile regimes, and through the strong-to-fragile crossover. Just as for fragile glassformers, the relationship between softness and dynamics is invariant and Arrhenius in all regimes, but the average softness changes with temperature. The strong-to-fragile crossover in silica is not due to a sudden, qualitative change in structure, but can be explained by a simple Arrhenius form with a continuously and linearly changing local structure. Our results unify the study of liquid silica under a single simple conceptual picture.

cond-mat.soft↗

arXiv2020

Forward and Inverse Design of Kirigami via Supervised Autoencoder

Machine learning (ML) methods have recently been used as forward solvers to predict the mechanical properties of composite materials. Here, we use a supervised-autoencoder (sAE) to perform inverse design of graphene kirigami, where predicting the ultimate stress or strain under tensile loading is known to be difficult due to nonlinear effects arising from the out-of-plane buckling. Unlike the standard autoencoder, our sAE is able not only to reconstruct cut configurations but also to predict mechanical properties of graphene kirigami and classify the kirigami witheither parallel or orthogonal cuts. By interpolating in the latent space of kirigami structures, the sAE is able to generate novel designs that mix parallel and orthogonal cuts, despite being trained independently on parallel or orthogonal cuts. Our method allows us to both identify novel designs and predict, with reasonable accuracy, their mechanical properties, which is crucial for expanding the search space for materials design.

cond-mat.mtrl-sci↗

arXiv2020

Naive-Student: Leveraging Semi-Supervised Learning in Video Sequences for Urban Scene Segmentation

Supervised learning in large discriminative models is a mainstay for modern computer vision. Such an approach necessitates investing in large-scale human-annotated datasets for achieving state-of-the-art results. In turn, the efficacy of supervised learning may be limited by the size of the human annotated dataset. This limitation is particularly notable for image segmentation tasks, where the expense of human annotation is especially large, yet large amounts of unlabeled data may exist. In this work, we ask if we may leverage semi-supervised learning in unlabeled video sequences and extra images to improve the performance on urban scene segmentation, simultaneously tackling semantic, instance, and panoptic segmentation. The goal of this work is to avoid the construction of sophisticated, learned architectures specific to label propagation (e.g., patch matching and optical flow). Instead, we simply predict pseudo-labels for the unlabeled data and train subsequent models with both human-annotated and pseudo-labeled data. The procedure is iterated for several times. As a result, our Naive-Student model, trained with such simple yet effective iterative semi-supervised learning, attains state-of-the-art results at all three Cityscapes benchmarks, reaching the performance of 67.8% PQ, 42.6% AP, and 85.2% mIOU on the test set. We view this work as a notable step towards building a simple procedure to harness unlabeled video sequences and extra images to surpass state-of-the-art performance on core computer vision tasks.

cs.CV↗