ICLR 2020 论文列表

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining the structure of proteins and other macromolecular complexes at near-atomic resolution. In single particle cryo-EM, the central problem is to reconstruct the 3D structure of a macromolecule from $10^{4-7}$ noisy and randomly oriented 2D projection images. However, the imaged protein complexes may exhibit structural variability, which complicates reconstruction and is typically addressed using discrete clustering approaches that fail to capture the full range of protein dynamics. Here, we introduce a novel method for cryo-EM reconstruction that extends naturally to modeling continuous generative factors of structural heterogeneity. This method encodes structures in Fourier space using coordinate-based deep neural networks, and trains these networks from unlabeled 2D cryo-EM images by combining exact inference over image orientation with variational inference for structural heterogeneity. We demonstrate that the proposed method, termed cryoDRGN, can perform ab-initio reconstruction of 3D protein complexes from simulated and real 2D cryo-EM image data. To our knowledge, cryoDRGN is the first neural network-based approach for cryo-EM reconstruction and the first end-to-end method for directly reconstructing continuous ensembles of protein structures from cryo-EM images.

Despite the growing interest in continual learning, most of its contemporary works have been studied in a rather restricted setting where tasks are clearly distinguishable, and task boundaries are known during training. However, if our goal is to develop an algorithm that learns as humans do, this setting is far from realistic, and it is essential to develop a methodology that works in a task-free manner. Meanwhile, among several branches of continual learning, expansion-based methods have the advantage of eliminating catastrophic forgetting by allocating new resources to learn new data. In this work, we propose an expansion-based approach for task-free continual learning. Our model, named Continual Neural Dirichlet Process Mixture (CN-DPM), consists of a set of neural network experts that are in charge of a subset of the data. CN-DPM expands the number of experts in a principled way under the Bayesian nonparametric framework. With extensive experiments, we show that our model successfully performs task-free continual learning for both discriminative and generative tasks such as image classification and image generation.

We present COLT, a new method to train neural networks based on a novel combination of adversarial training and provable defenses. The key idea is to model neural network training as a procedure which includes both, the verifier and the adversary. In every iteration, the verifier aims to certify the network using convex relaxation while the adversary tries to find inputs inside that convex relaxation which cause verification to fail. We experimentally show that this training method, named convex layerwise adversarial training (COLT), is promising and achieves the best of both worlds -- it produces a state-of-the-art neural network with certified robustness of 60.5% and accuracy of 78.4% on the challenging CIFAR-10 dataset with a 2/255 L-infinity perturbation. This significantly improves over the best concurrent results of 54.0% certified robustness and 71.5% accuracy.

Adaptive gradient algorithms perform gradient-based updates using the history of gradients and are ubiquitous in training deep neural networks. While adaptive gradient methods theory is well understood for minimization problems, the underlying factors driving their empirical success in min-max problems such as GANs remain unclear. In this paper, we aim at bridging this gap from both theoretical and empirical perspectives. First, we analyze a variant of Optimistic Stochastic Gradient (OSG) proposed in~\citep{daskalakis2017training} for solving a class of non-convex non-concave min-max problem and establish $O(\epsilon^{-4})$ complexity for finding $\epsilon$-first-order stationary point, in which the algorithm only requires invoking one stochastic first-order oracle while enjoying state-of-the-art iteration complexity achieved by stochastic extragradient method by~\citep{iusem2017extragradient}. Then we propose an adaptive variant of OSG named Optimistic Adagrad (OAdagrad) and reveal an \emph{improved} adaptive complexity $O\left(\epsilon^{-\frac{2}{1-\alpha}}\right)$, where $\alpha$ characterizes the growth rate of the cumulative stochastic gradient and $0\leq \alpha\leq 1/2$. To the best of our knowledge, this is the first work for establishing adaptive complexity in non-convex non-concave min-max optimization. Empirically, our experiments show that indeed adaptive gradient algorithms outperform their non-adaptive counterparts in GAN training. Moreover, this observation can be explained by the slow growth rate of the cumulative stochastic gradient, as observed empirically.

Learned joint representations of images and text form the backbone of several important cross-domain tasks such as image captioning. Prior work mostly maps both domains into a common latent representation in a purely supervised fashion. This is rather restrictive, however, as the two domains follow distinct generative processes. Therefore, we propose a novel semi-supervised framework, which models shared information between domains and domain-specific information separately. The information shared between the domains is aligned with an invertible neural network. Our model integrates normalizing flow-based priors for the domain-specific information, which allows us to learn diverse many-to-many mappings between the two domains. We demonstrate the effectiveness of our model on diverse tasks, including image captioning and text-to-image synthesis.

Deep generative models can emulate the perceptual properties of complex image datasets, providing a latent representation of the data. However, manipulating such representation to perform meaningful and controllable transformations in the data space remains challenging without some form of supervision. While previous work has focused on exploiting statistical independence to \textit{disentangle} latent factors, we argue that such requirement can be advantageously relaxed and propose instead a non-statistical framework that relies on identifying a modular organization of the network, based on counterfactual manipulations. Our experiments support that modularity between groups of channels is achieved to a certain degree on a variety of generative models. This allowed the design of targeted interventions on complex image datasets, opening the way to applications such as computationally efficient style transfer and the automated assessment of robustness to contextual changes in pattern recognition systems.

One-shot neural architecture search (NAS) has played a crucial role in making NAS methods computationally feasible in practice. Nevertheless, there is still a lack of understanding on how these weight-sharing algorithms exactly work due to the many factors controlling the dynamics of the process. In order to allow a scientific study of these components, we introduce a general framework for one-shot NAS that can be instantiated to many recently-introduced variants and introduce a general benchmarking framework that draws on the recent large-scale tabular benchmark NAS-Bench-101 for cheap anytime evaluations of one-shot NAS methods. To showcase the framework, we compare several state-of-the-art one-shot NAS methods, examine how sensitive they are to their hyperparameters and how they can be improved by tuning their hyperparameters, and compare their performance to that of blackbox optimizers for NAS-Bench-101.

We address the task of unsupervised retargeting of human actions from one video to another. We consider the challenging setting where only a few frames of the target is available. The core of our approach is a conditional generative model that can transcode input skeletal poses (automatically extracted with an off-the-shelf pose estimator) to output target frames. However, it is challenging to build a universal transcoder because humans can appear wildly different due to clothing and background scene geometry. Instead, we learn to adapt – or personalize – a universal generator to the particular human and background in the target. To do so, we make use of meta-learning to discover effective strategies for on-the-fly personalization. One significant benefit of meta-learning is that the personalized transcoder naturally enforces temporal coherence across its generated frames; all frames contain consistent clothing and background geometry of the target. We experiment on in-the-wild internet videos and images and show our approach improves over widely-used baselines for the task.

Outlier detection and novelty detection are two important topics for anomaly detection. Suppose the majority of a dataset are drawn from a certain distribution, outlier detection and novelty detection both aim to detect data samples that do not fit the distribution. Outliers refer to data samples within this dataset, while novelties refer to new samples. In the meantime, backdoor poisoning attacks for machine learning models are achieved through injecting poisoning samples into the training dataset, which could be regarded as “outliers” that are intentionally added by attackers. Differential privacy has been proposed to avoid leaking any individual’s information, when aggregated analysis is performed on a given dataset. It is typically achieved by adding random noise, either directly to the input dataset, or to intermediate results of the aggregation mechanism. In this paper, we demonstrate that applying differential privacy could improve the utility of outlier detection and novelty detection, with an extension to detect poisoning samples in backdoor attacks. We first present a theoretical analysis on how differential privacy helps with the detection, and then conduct extensive experiments to validate the effectiveness of differential privacy in improving outlier detection, novelty detection, and backdoor attack detection.

Analyzing the behavior of neural networks is one of the most pressing challenges in deep learning. Binarized Neural Networks are an important class of networks that allow equivalent representation in Boolean logic and can be analyzed formally with logic-based reasoning tools like SAT solvers. Such tools can be used to answer existential and probabilistic queries about the network, perform explanation generation, etc. However, the main bottleneck for all methods is their ability to reason about large BNNs efficiently. In this work, we analyze architectural design choices of BNNs and discuss how they affect the performance of logic-based reasoners. We propose changes to the BNN architecture and the training procedure to get a simpler network for SAT solvers without sacrificing accuracy on the primary task. Our experimental results demonstrate that our approach scales to larger deep neural networks compared to existing work for existential and probabilistic queries, leading to significant speed ups on all tested datasets.

This work addresses continual learning for non-stationary data, using Bayesian neural networks and memory-based online variational Bayes. We represent the posterior approximation of the network weights by a diagonal Gaussian distribution and a complementary memory of raw data. This raw data corresponds to likelihood terms that cannot be well approximated by the Gaussian. We introduce a novel method for sequentially updating both components of the posterior approximation. Furthermore, we propose Bayesian forgetting and a Gaussian diffusion process for adapting to non-stationary data. The experimental results show that our update method improves on existing approaches for streaming data. Additionally, the adaptation methods lead to better predictive performance for non-stationary data.

Lack of reliability is a well-known issue for reinforcement learning (RL) algorithms. This problem has gained increasing attention in recent years, and efforts to improve it have grown substantially. To aid RL researchers and production users with the evaluation and improvement of reliability, we propose a set of metrics that quantitatively measure different aspects of reliability. In this work, we focus on variability and risk, both during training and after learning (on a fixed policy). We designed these metrics to be general-purpose, and we also designed complementary statistical tests to enable rigorous comparisons on these metrics. In this paper, we first describe the desired properties of the metrics and their design, the aspects of reliability that they measure, and their applicability to different scenarios. We then describe the statistical tests and make additional practical recommendations for reporting results. The metrics and accompanying statistical tools have been made available as an open-source library. We apply our metrics to a set of common RL algorithms and environments, compare them, and analyze the results.

The capability of making interpretable and self-explanatory decisions is essential for developing responsible machine learning systems. In this work, we study the learning to explain the problem in the scope of inductive logic programming (ILP). We propose Neural Logic Inductive Learning (NLIL), an efficient differentiable ILP framework that learns first-order logic rules that can explain the patterns in the data. In experiments, compared with the state-of-the-art models, we find NLIL is able to search for rules that are x10 times longer while remaining x3 times faster. We also show that NLIL can scale to large image datasets, i.e. Visual Genome, with 1M entities.

We study the role of intrinsic motivation as an exploration bias for reinforcement learning in sparse-reward synergistic tasks, which are tasks where multiple agents must work together to achieve a goal they could not individually. Our key idea is that a good guiding principle for intrinsic motivation in synergistic tasks is to take actions which affect the world in ways that would not be achieved if the agents were acting on their own. Thus, we propose to incentivize agents to take (joint) actions whose effects cannot be predicted via a composition of the predicted effect for each individual agent. We study two instantiations of this idea, one based on the true states encountered, and another based on a dynamics model trained concurrently with the policy. While the former is simpler, the latter has the benefit of being analytically differentiable with respect to the action taken. We validate our approach in robotic bimanual manipulation and multi-agent locomotion tasks with sparse rewards; we find that our approach yields more efficient learning than both 1) training with only the sparse reward and 2) using the typical surprise-based formulation of intrinsic motivation, which does not bias toward synergistic behavior. Videos are available on the project webpage: https://sites.google.com/view/iclr2020-synergistic.

We present a novel network pruning algorithm called Dynamic Sparse Training that can jointly find the optimal network parameters and sparse network structure in a unified optimization process with trainable pruning thresholds. These thresholds can have fine-grained layer-wise adjustments dynamically via backpropagation. We demonstrate that our dynamic sparse training algorithm can easily train very sparse neural network models with little performance loss using the same training epochs as dense models. Dynamic Sparse Training achieves prior art performance compared with other sparse training algorithms on various network architectures. Additionally, we have several surprising observations that provide strong evidence to the effectiveness and efficiency of our algorithm. These observations reveal the underlying problems of traditional three-stage pruning algorithms and present the potential guidance provided by our algorithm to the design of more compact network architectures.

Min-max formulations have attracted great attention in the ML community due to the rise of deep generative models and adversarial methods, while understanding the dynamics of gradient algorithms for solving such formulations has remained a grand challenge. As a first step, we restrict to bilinear zero-sum games and give a systematic analysis of popular gradient updates, for both simultaneous and alternating versions. We provide exact conditions for their convergence and find the optimal parameter setup and convergence rates. In particular, our results offer formal evidence that alternating updates converge "better" than simultaneous ones.

Learning to align multiple datasets is an important problem with many applications, and it is especially useful when we need to integrate multiple experiments or correct for confounding. Optimal transport (OT) is a principled approach to align datasets, but a key challenge in applying OT is that we need to specify a cost function that accurately captures how the two datasets are related. Reliable cost functions are typically not available and practitioners often resort to using hand-crafted or Euclidean cost even if it may not be appropriate. In this work, we investigate how to learn the cost function using a small amount of side information which is often available. The side information we consider captures subset correspondence---i.e. certain subsets of points in the two data sets are known to be related. For example, we may have some images labeled as cars in both datasets; or we may have a common annotated cell type in single-cell data from two batches. We develop an end-to-end optimizer (OT-SI) that differentiates through the Sinkhorn algorithm and effectively learns the suitable cost function from side information. On systematic experiments in images, marriage-matching and single-cell RNA-seq, our method substantially outperform state-of-the-art benchmarks.

Formal verification techniques that compute provable guarantees on properties of machine learning models, like robustness to norm-bounded adversarial perturbations, have yielded impressive results. Although most techniques developed so far require knowledge of the architecture of the machine learning model and remain hard to scale to complex prediction pipelines, the method of randomized smoothing has been shown to overcome many of these obstacles. By requiring only black-box access to the underlying model, randomized smoothing scales to large architectures and is agnostic to the internals of the network. However, past work on randomized smoothing has focused on restricted classes of smoothing measures or perturbations (like Gaussian or discrete) and has only been able to prove robustness with respect to simple norm bounds. In this paper we introduce a general framework for proving robustness properties of smoothed machine learning models in the black-box setting. Specifically, we extend randomized smoothing procedures to handle arbitrary smoothing measures and prove robustness of the smoothed classifier by using f-divergences. Our methodology improves upon the state of the art in terms of computation time or certified robustness on several image classification tasks and an audio classification task, with respect to several classes of adversarial perturbations.

Deep learning models are vulnerable to adversarial examples crafted by applying human-imperceptible perturbations on benign inputs. However, under the black-box setting, most existing adversaries often have a poor transferability to attack other defense models. In this work, from the perspective of regarding the adversarial example generation as an optimization process, we propose two new methods to improve the transferability of adversarial examples, namely Nesterov Iterative Fast Gradient Sign Method (NI-FGSM) and Scale-Invariant attack Method (SIM). NI-FGSM aims to adapt Nesterov accelerated gradient into the iterative attacks so as to effectively look ahead and improve the transferability of adversarial examples. While SIM is based on our discovery on the scale-invariant property of deep learning models, for which we leverage to optimize the adversarial perturbations over the scale copies of the input images so as to avoid "overfitting” on the white-box model being attacked and generate more transferable adversarial examples. NI-FGSM and SIM can be naturally integrated to build a robust gradient-based attack to generate more transferable adversarial examples against the defense models. Empirical results on ImageNet dataset demonstrate that our attack methods exhibit higher transferability and achieve higher attack success rates than state-of-the-art gradient-based attacks.