ICLR 2021 论文列表

Uncertainty estimation is important for ensuring safety and robustness of AI systems. While most research in the area has focused on un-structured prediction tasks, limited work has investigated general uncertainty estimation approaches for structured prediction. Thus, this work aims to investigate uncertainty estimation for structured prediction tasks within a single unified and interpretable probabilistic ensemble-based framework. We consider: uncertainty estimation for sequence data at the token-level and complete sequence-level; interpretations for, and applications of, various measures of uncertainty; and discuss both the theoretical and practical challenges associated with obtaining them. This work also provides baselines for token-level and sequence-level error detection, and sequence-level out-of-domain input detection on the WMT’14 English-French and WMT’17 English-German translation and LibriSpeech speech recognition datasets.

Self-supervised learning of video representations has received great attention. Existing methods typically require frames to be decoded before being processed, which increases compute and storage requirements and ultimately hinders large-scale training. In this work, we propose an efficient self-supervised approach to learn video representations by eliminating the expensive decoding step. We use a three-stream video architecture that encodes I-frames and P-frames of a compressed video. Unlike existing approaches that encode I-frames and P-frames individually, we propose to jointly encode them by establishing bidirectional dynamic connections across streams. To enable self-supervised learning, we propose two pretext tasks that leverage the multimodal nature (RGB, motion vector, residuals) and the internal GOP structure of compressed videos. The first task asks our network to predict zeroth-order motion statistics in a spatio-temporal pyramid; the second task asks correspondence types between I-frames and P-frames after applying temporal transformations. We show that our approach achieves competitive performance on compressed video recognition both in supervised and self-supervised regimes.

Mel-filterbanks are fixed, engineered audio features which emulate human perception and have been used through the history of audio understanding up to today. However, their undeniable qualities are counterbalanced by the fundamental limitations of handmade representations. In this work we show that we can train a single learnable frontend that outperforms mel-filterbanks on a wide range of audio signals, including speech, music, audio events and animal sounds, providing a general-purpose learned frontend for audio classification. To do so, we introduce a new principled, lightweight, fully learnable architecture that can be used as a drop-in replacement of mel-filterbanks. Our system learns all operations of audio features extraction, from filtering to pooling, compression and normalization, and can be integrated into any neural network at a negligible parameter cost. We perform multi-task training on eight diverse audio classification tasks, and show consistent improvements of our model over mel-filterbanks and previous learnable alternatives. Moreover, our system outperforms the current state-of-the-art learnable frontend on Audioset, with orders of magnitude fewer parameters.

Pre-trained models for programming language have achieved dramatic empirical improvements on a variety of code-related tasks such as code search, code completion, code summarization, etc. However, existing pre-trained models regard a code snippet as a sequence of tokens, while ignoring the inherent structure of code, which provides crucial code semantics and would enhance the code understanding process. We present GraphCodeBERT, a pre-trained model for programming language that considers the inherent structure of code. Instead of taking syntactic-level structure of code like abstract syntax tree (AST), we use data flow in the pre-training stage, which is a semantic-level structure of code that encodes the relation of "where-the-value-comes-from" between variables. Such a semantic-level structure is neat and does not bring an unnecessarily deep hierarchy of AST, the property of which makes the model more efficient. We develop GraphCodeBERT based on Transformer. In addition to using the task of masked language modeling, we introduce two structure-aware pre-training tasks. One is to predict code structure edges, and the other is to align representations between source code and code structure. We implement the model in an efficient way with a graph-guided masked attention function to incorporate the code structure. We evaluate our model on four tasks, including code search, clone detection, code translation, and code refinement. Results show that code structure and newly introduced pre-training tasks can improve GraphCodeBERT and achieves state-of-the-art performance on the four downstream tasks. We further show that the model prefers structure-level attentions over token-level attentions in the task of code search.

Optimizing molecules for desired properties is a fundamental yet challenging task in chemistry, material science, and drug discovery. This paper develops a novel algorithm for optimizing molecular properties via an Expectation-Maximization (EM) like explainable evolutionary process. The algorithm is designed to mimic human experts in the process of searching for desirable molecules and alternate between two stages: the first stage on explainable local search which identifies rationales, i.e., critical subgraph patterns accounting for desired molecular properties, and the second stage on molecule completion which explores the larger space of molecules containing good rationales. We test our approach against various baselines on a real-world multi-property optimization task where each method is given the same number of queries to the property oracle. We show that our evolution-by-explanation algorithm is 79% better than the best baseline in terms of a generic metric combining aspects such as success rate, novelty, and diversity. Human expert evaluation on optimized molecules shows that 60% of top molecules obtained from our methods are deemed successful.

Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are fundamentally limited by the lack of three-dimensional (3D) information. In light of this, we propose a novel actor-critic architecture for 3D molecular design that can generate molecular structures unattainable with previous approaches. This is achieved by exploiting the symmetries of the design process through a rotationally covariant state-action representation based on a spherical harmonics series expansion. We demonstrate the benefits of our approach on several 3D molecular design tasks, where we find that building in such symmetries significantly improves generalization and the quality of generated molecules.

Federated learning (FL) is a distributed machine learning architecture that leverages a large number of workers to jointly learn a model with decentralized data. FL has received increasing attention in recent years thanks to its data privacy protection, communication efficiency and a linear speedup for convergence in training (i.e., convergence performance increases linearly with respect to the number of workers). However, existing studies on linear speedup for convergence are only limited to the assumptions of i.i.d. datasets across workers and/or full worker participation, both of which rarely hold in practice. So far, it remains an open question whether or not the linear speedup for convergence is achievable under non-i.i.d. datasets with partial worker participation in FL. In this paper, we show that the answer is affirmative. Specifically, we show that the federated averaging (FedAvg) algorithm (with two-sided learning rates) on non-i.i.d. datasets in non-convex settings achieves a convergence rate $\mathcal{O}(\frac{1}{\sqrt{mKT}} + \frac{1}{T})$ for full worker participation and a convergence rate $\mathcal{O}(\frac{\sqrt{K}}{\sqrt{nT}} + \frac{1}{T})$ for partial worker participation, where $K$ is the number of local steps, $T$ is the number of total communication rounds, $m$ is the total worker number and $n$ is the worker number in one communication round if for partial worker participation. Our results also reveal that the local steps in FL could help the convergence and show that the maximum number of local steps can be improved to $T/m$ in full worker participation. We conduct extensive experiments on MNIST and CIFAR-10 to verify our theoretical results.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method not only optimises the architecture in a highly data-efficient manner, but also affords interpretability by discovering useful network features and their corresponding impact on the network performance. Moreover, our method is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. We demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

The standard Markov Decision Process (MDP) formulation hinges on the assumption that an action is executed immediately after it was chosen. However, assuming it is often unrealistic and can lead to catastrophic failures in applications such as robotic manipulation, cloud computing, and finance. We introduce a framework for learning and planning in MDPs where the decision-maker commits actions that are executed with a delay of $m$ steps. The brute-force state augmentation baseline where the state is concatenated to the last $m$ committed actions suffers from an exponential complexity in $m$, as we show for policy iteration. We then prove that with execution delay, deterministic Markov policies in the original state-space are sufficient for attaining maximal reward, but need to be non-stationary. As for stationary Markov policies, we show they are sub-optimal in general. Consequently, we devise a non-stationary Q-learning style model-based algorithm that solves delayed execution tasks without resorting to state-augmentation. Experiments on tabular, physical, and Atari domains reveal that it converges quickly to high performance even for substantial delays, while standard approaches that either ignore the delay or rely on state-augmentation struggle or fail due to divergence. The code is available at \url{https://github.com/galdl/rl_delay_basic.git}.

Energy-Based Models (EBMs) present a flexible and appealing way to represent uncertainty. Despite recent advances, training EBMs on high-dimensional data remains a challenging problem as the state-of-the-art approaches are costly, unstable, and require considerable tuning and domain expertise to apply successfully. In this work, we present a simple method for training EBMs at scale which uses an entropy-regularized generator to amortize the MCMC sampling typically used in EBM training. We improve upon prior MCMC-based entropy regularization methods with a fast variational approximation. We demonstrate the effectiveness of our approach by using it to train tractable likelihood models. Next, we apply our estimator to the recently proposed Joint Energy Model (JEM), where we match the original performance with faster and stable training. This allows us to extend JEM models to semi-supervised classification on tabular data from a variety of continuous domains.

With sequentially stacked self-attention, (optional) encoder-decoder attention, and feed-forward layers, Transformer achieves big success in natural language processing (NLP), and many variants have been proposed. Currently, almost all these models assume that the \emph{layer order} is fixed and kept the same across data samples. We observe that different data samples actually favor different orders of the layers. Based on this observation, in this work, we break the assumption of the fixed layer order in Transformer and introduce instance-wise layer reordering into model structure. Our Instance-wise Ordered Transformer (IOT) can model variant functions by reordered layers, which enables each sample to select the better one to improve the model performance under the constraint of almost same number of parameters. To achieve this, we introduce a light predictor with negligible parameter and inference cost to decide the most capable and favorable layer order for any input sequence. Experiments on $3$ tasks (neural machine translation, abstractive summarization, and code generation) and $9$ datasets demonstrate consistent improvements of our method. We further show that our method can also be applied to other architectures beyond Transformer. Our code is released at Github\footnote{\url{https://github.com/instance-wise-ordered-transformer/IOT}}.

Transfer learning has emerged as a powerful methodology for adapting pre-trained deep neural networks on image recognition tasks to new domains. This process consists of taking a neural network pre-trained on a large feature-rich source dataset, freezing the early layers that encode essential generic image properties, and then fine-tuning the last few layers in order to capture specific information related to the target situation. This approach is particularly useful when only limited or weakly labeled data are available for the new task. In this work, we demonstrate that adversarially-trained models transfer better than non-adversarially-trained models, especially if only limited data are available for the new domain task. Further, we observe that adversarial training biases the learnt representations to retaining shapes, as opposed to textures, which impacts the transferability of the source models. Finally, through the lens of influence functions, we discover that transferred adversarially-trained models contain more human-identifiable semantic information, which explains -- at least partly -- why adversarially-trained models transfer better.

Safe exploration presents a major challenge in reinforcement learning (RL): when active data collection requires deploying partially trained policies, we must ensure that these policies avoid catastrophically unsafe regions, while still enabling trial and error learning. In this paper, we target the problem of safe exploration in RL, by learning a conservative safety estimate of environment states through a critic, and provably upper bound the likelihood of catastrophic failures at every training iteration. We theoretically characterize the tradeoff between safety and policy improvement, show that the safety constraints are satisfied with high probability during training, derive provable convergence guarantees for our approach which is no worse asymptotically then standard RL, and empirically demonstrate the efficacy of the proposed approach on a suite of challenging navigation, manipulation, and locomotion tasks. Our results demonstrate that the proposed approach can achieve competitive task performance, while incurring significantly lower catastrophic failure rates during training as compared to prior methods. Videos are at this URL https://sites.google.com/view/conservative-safety-critics/

In this work, we propose a new generative model that is capable of automatically decoupling global and local representations of images in an entirely unsupervised setting, by embedding a generative flow in the VAE framework to model the decoder. Specifically, the proposed model utilizes the variational auto-encoding framework to learn a (low-dimensional) vector of latent variables to capture the global information of an image, which is fed as a conditional input to a flow-based invertible decoder with architecture borrowed from style transfer literature. Experimental results on standard image benchmarks demonstrate the effectiveness of our model in terms of density estimation, image generation and unsupervised representation learning. Importantly, this work demonstrates that with only architectural inductive biases, a generative model with a likelihood-based objective is capable of learning decoupled representations, requiring no explicit supervision. The code for our model is available at \url{https://github.com/XuezheMax/wolf}.

A data set sampled from a certain population is biased if the subgroups of the population are sampled at proportions that are significantly different from their underlying proportions. Training machine learning models on biased data sets requires correction techniques to compensate for the bias. We consider two commonly-used techniques, resampling and reweighting, that rebalance the proportions of the subgroups to maintain the desired objective function. Though statistically equivalent, it has been observed that resampling outperforms reweighting when combined with stochastic gradient algorithms. By analyzing illustrative examples, we explain the reason behind this phenomenon using tools from dynamical stability and stochastic asymptotics. We also present experiments from regression, classification, and off-policy prediction to demonstrate that this is a general phenomenon. We argue that it is imperative to consider the objective function design and the optimization algorithm together while addressing the sampling bias.

Replica exchange stochastic gradient Langevin dynamics (reSGLD) has shown promise in accelerating the convergence in non-convex learning; however, an excessively large correction for avoiding biases from noisy energy estimators has limited the potential of the acceleration. To address this issue, we study the variance reduction for noisy energy estimators, which promotes much more effective swaps. Theoretically, we provide a non-asymptotic analysis on the exponential convergence for the underlying continuous-time Markov jump process; moreover, we consider a generalized Girsanov theorem which includes the change of Poisson measure to overcome the crude discretization based on the Gr\"{o}wall's inequality and yields a much tighter error in the 2-Wasserstein ($\mathcal{W}_2$) distance. Numerically, we conduct extensive experiments and obtain state-of-the-art results in optimization and uncertainty estimates for synthetic experiments and image data.

To explore the vulnerability of deep neural networks (DNNs), many attack paradigms have been well studied, such as the poisoning-based backdoor attack in the training stage and the adversarial attack in the inference stage. In this paper, we study a novel attack paradigm, which modifies model parameters in the deployment stage for malicious purposes. Specifically, our goal is to misclassify a specific sample into a target class without any sample modification, while not significantly reduce the prediction accuracy of other samples to ensure the stealthiness. To this end, we formulate this problem as a binary integer programming (BIP), since the parameters are stored as binary bits ($i.e.$, 0 and 1) in the memory. By utilizing the latest technique in integer programming, we equivalently reformulate this BIP problem as a continuous optimization problem, which can be effectively and efficiently solved using the alternating direction method of multipliers (ADMM) method. Consequently, the flipped critical bits can be easily determined through optimization, rather than using a heuristic strategy. Extensive experiments demonstrate the superiority of our method in attacking DNNs.

Since the proposal of the graph neural network (GNN) by Gori et al. (2005) and Scarselli et al. (2008), one of the major problems in training GNNs was their struggle to propagate information between distant nodes in the graph. We propose a new explanation for this problem: GNNs are susceptible to a bottleneck when aggregating messages across a long path. This bottleneck causes the over-squashing of exponentially growing information into fixed-size vectors. As a result, GNNs fail to propagate messages originating from distant nodes and perform poorly when the prediction task depends on long-range interaction. In this paper, we highlight the inherent problem of over-squashing in GNNs: we demonstrate that the bottleneck hinders popular GNNs from fitting long-range signals in the training data; we further show that GNNs that absorb incoming edges equally, such as GCN and GIN, are more susceptible to over-squashing than GAT and GGNN; finally, we show that prior work, which extensively tuned GNN models of long-range problems, suffers from over-squashing, and that breaking the bottleneck improves their state-of-the-art results without any tuning or additional weights. Our code is available at https://github.com/tech-srl/bottleneck/ .

We propose a novel setting for reinforcement learning that combines two common real-world difficulties: presence of observations (such as camera images) and factored states (such as location of objects). In our setting, the agent receives observations generated stochastically from a "latent" factored state. These observations are "rich enough" to enable decoding of the latent state and remove partial observability concerns. Since the latent state is combinatorial, the size of state space is exponential in the number of latent factors. We create a learning algorithm FactoRL (Fact-o-Rel) for this setting, which uses noise-contrastive learning to identify latent structures in emission processes and discover a factorized state space. We derive polynomial sample complexity guarantees for FactoRL which polynomially depend upon the number factors, and very weakly depend on the size of the observation space. We also provide a guarantee of polynomial time complexity when given access to an efficient planning algorithm.