ICLR 2021 论文列表

The two main impediments to continual learning are catastrophic forgetting and memory limitations on the storage of data. To cope with these challenges, we propose a novel, cognitively-inspired approach which trains autoencoders with Neural Style Transfer to encode and store images. Reconstructed images from encoded episodes are replayed when training the classifier model on a new task to avoid catastrophic forgetting. The loss function for the reconstructed images is weighted to reduce its effect during classifier training to cope with image degradation. When the system runs out of memory the encoded episodes are converted into centroids and covariance matrices, which are used to generate pseudo-images during classifier training, keeping classifier performance stable with less memory. Our approach increases classification accuracy by 13-17% over state-of-the-art methods on benchmark datasets, while requiring 78% less storage space.

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimizing spread of the virus. Various DCT methods have been proposed, each making trade-offs be-tween privacy, mobility restrictions, and public health. The most common approach, binary contact tracing (BCT), models infection as a binary event, informed only by an individual’s test results, with corresponding binary recommendations that either all or none of the individual’s contacts quarantine. BCT ignores the inherent uncertainty in contacts and the infection process, which could be used to tailor messaging to high-risk individuals, and prompt proactive testing or earlier warnings. It also does not make use of observations such as symptoms or pre-existing medical conditions, which could be used to make more accurate infectiousness predictions. In this paper, we use a recently-proposed COVID-19 epidemiological simulator to develop and test methods that can be deployed to a smartphone to locally and proactively predict an individual’s infectiousness (risk of infecting others) based on their contact history and other information, while respecting strong privacy constraints. Predictions are used to provide personalized recommendations to the individual via an app, as well as to send anonymized messages to the individual’s contacts, who use this information to better predict their own infectiousness, an approach we call proactive contact tracing (PCT). Similarly to other works, we find that compared to no tracing, all DCT methods tested are able to reduce spread of the disease and thus save lives, even at low adoption rates, strongly supporting a role for DCT methods in managing the pandemic. Further, we find a deep-learning based PCT method which improves over BCT for equivalent average mobility, suggesting PCT could help in safe re-opening and second-wave prevention.

How to make unsupervised language pre-training more efficient and less resource-intensive is an important research direction in NLP. In this paper, we focus on improving the efficiency of language pre-training methods through providing better data utilization. It is well-known that in language data corpus, words follow a heavy-tail distribution. A large proportion of words appear only very few times and the embeddings of rare words are usually poorly optimized. We argue that such embeddings carry inadequate semantic signals, which could make the data utilization inefficient and slow down the pre-training of the entire model. To mitigate this problem, we propose Taking Notes on the Fly (TNF), which takes notes for rare words on the fly during pre-training to help the model understand them when they occur next time. Specifically, TNF maintains a note dictionary and saves a rare word's contextual information in it as notes when the rare word occurs in a sentence. When the same rare word occurs again during training, the note information saved beforehand can be employed to enhance the semantics of the current sentence. By doing so, TNF provides a better data utilization since cross-sentence information is employed to cover the inadequate semantics caused by rare words in the sentences. We implement TNF on both BERT and ELECTRA to check its efficiency and effectiveness. Experimental results show that TNF's training time is 60% less than its backbone pre-training models when reaching the same performance. When trained with same number of iterations, TNF outperforms its backbone methods on most of downstream tasks and the average GLUE score. Code is attached in the supplementary material.

The goal of domain generalization algorithms is to predict well on distributions different from those seen during training. While a myriad of domain generalization algorithms exist, inconsistencies in experimental conditions---datasets, network architectures, and model selection criteria---render fair comparisons difficult. The goal of this paper is to understand how useful domain generalization algorithms are in realistic settings. As a first step, we realize that model selection is non-trivial for domain generalization tasks, and we argue that algorithms without a model selection criterion remain incomplete. Next we implement DomainBed, a testbed for domain generalization including seven benchmarks, fourteen algorithms, and three model selection criteria. When conducting extensive experiments using DomainBed we find that when carefully implemented and tuned, ERM outperforms the state-of-the-art in terms of average performance. Furthermore, no algorithm included in DomainBed outperforms ERM by more than one point when evaluated under the same experimental conditions. We hope that the release of DomainBed, alongside contributions from fellow researchers, will streamline reproducible and rigorous advances in domain generalization.

We consider a regression problem, where the correspondence between the input and output data is not available. Such shuffled data are commonly observed in many real world problems. Take flow cytometry as an example: the measuring instruments are unable to preserve the correspondence between the samples and the measurements. Due to the combinatorial nature of the problem, most of the existing methods are only applicable when the sample size is small, and are limited to linear regression models. To overcome such bottlenecks, we propose a new computational framework --- ROBOT --- for the shuffled regression problem, which is applicable to large data and complex models. Specifically, we propose to formulate regression without correspondence as a continuous optimization problem. Then by exploiting the interaction between the regression model and the data correspondence, we propose to develop a hypergradient approach based on differentiable programming techniques. Such a hypergradient approach essentially views the data correspondence as an operator of the regression model, and therefore it allows us to find a better descent direction for the model parameters by differentiating through the data correspondence. ROBOT is quite general, and can be further extended to an inexact correspondence setting, where the input and output data are not necessarily exactly aligned. Thorough numerical experiments show that ROBOT achieves better performance than existing methods in both linear and nonlinear regression tasks, including real-world applications such as flow cytometry and multi-object tracking.

Proteins perform a large variety of functions in living organisms and thus play a key role in biology. However, commonly used algorithms in protein representation learning were not specifically designed for protein data, and are therefore not able to capture all relevant structural levels of a protein during learning. To fill this gap, we propose two new learning operators, specifically designed to process protein structures. First, we introduce a novel convolution operator that considers the primary, secondary, and tertiary structure of a protein by using $n$-D convolutions defined on both the Euclidean distance, as well as multiple geodesic distances between the atoms in a multi-graph. Second, we introduce a set of hierarchical pooling operators that enable multi-scale protein analysis. We further evaluate the accuracy of our algorithms on common downstream tasks, where we outperform state-of-the-art protein learning algorithms.

The flow estimation problem consists of predicting missing edge flows in a network (e.g., traffic, power, and water) based on partial observations. These missing flows depend both on the underlying \textit{physics} (edge features and a flow conservation law) as well as the observed edge flows. This paper introduces an optimization framework for computing missing edge flows and solves the problem using bilevel optimization and deep learning. More specifically, we learn regularizers that depend on edge features (e.g., number of lanes in a road, the resistance of a power line) using neural networks. Empirical results show that our method accurately predicts missing flows, outperforming the best baseline, and is able to capture relevant physical properties in traffic and power networks.

One of the most fundamental aspects of any machine learning algorithm is the training data used by the algorithm. We introduce the novel concept of $\epsilon$-approximation of datasets, obtaining datasets which are much smaller than or are significant corruptions of the original training data while maintaining similar performance. We introduce a meta-learning algorithm Kernel Inducing Points (KIP) for obtaining such remarkable datasets, drawing inspiration from recent developments in the correspondence between infinitely-wide neural networks and kernel ridge-regression (KRR). For KRR tasks, we demonstrate that KIP can compress datasets by one or two orders of magnitude, significantly improving previous dataset distillation and subset selection methods while obtaining state of the art results for MNIST and CIFAR10 classification. Furthermore, our KIP-learned datasets are transferable to the training of finite-width neural networks even beyond the lazy-training regime. Consequently, we obtain state of the art results for neural network dataset distillation with potential applications to privacy-preservation.

Motivated by metagenomics, recommender systems, dictionary learning, and related problems, this paper introduces subspace splitting(SS): the task of clustering the entries of what we call amixed-features vector, that is, a vector whose subsets of coordinates agree with a collection of subspaces. We derive precise identifiability conditions under which SS is well-posed, thus providing the first fundamental theory for this problem. We also propose the first three practical SS algorithms, each with advantages and disadvantages: a random sampling method , a projection-based greedy heuristic , and an alternating Lloyd-type algorithm ; all allow noise, outliers, and missing data. Our extensive experiments outline the performance of our algorithms, and in lack of other SS algorithms, for reference we compare against methods for tightly related problems, like robust matched subspace detection and maximum feasible subsystem, which are special simpler cases of SS.

We present GraPPa, an effective pre-training approach for table semantic parsing that learns a compositional inductive bias in the joint representations of textual and tabular data. We construct synthetic question-SQL pairs over high-quality tables via a synchronous context-free grammar (SCFG). We pre-train our model on the synthetic data to inject important structural properties commonly found in semantic parsing into the pre-training language model. To maintain the model's ability to represent real-world data, we also include masked language modeling (MLM) on several existing table-related datasets to regularize our pre-training process. Our proposed pre-training strategy is much data-efficient. When incorporated with strong base semantic parsers, GraPPa achieves new state-of-the-art results on four popular fully supervised and weakly supervised table semantic parsing tasks.

While large-scale pretrained language models have obtained impressive results when fine-tuned on a wide variety of tasks, they still often suffer from overfitting in low-resource scenarios. Since such models are general-purpose feature extractors, many of these features are inevitably irrelevant for a given target task. We propose to use Variational Information Bottleneck (VIB) to suppress irrelevant features when fine-tuning on low-resource target tasks, and show that our method successfully reduces overfitting. Moreover, we show that our VIB model finds sentence representations that are more robust to biases in natural language inference datasets, and thereby obtains better generalization to out-of-domain datasets. Evaluation on seven low-resource datasets in different tasks shows that our method significantly improves transfer learning in low-resource scenarios, surpassing prior work. Moreover, it improves generalization on 13 out of 15 out-of-domain natural language inference benchmarks. Our code is publicly available in https://github.com/rabeehk/vibert.

Robustness against word substitutions has a well-defined and widely acceptable form, i.e., using semantically similar words as substitutions, and thus it is considered as a fundamental stepping-stone towards broader robustness in natural language processing. Previous defense methods capture word substitutions in vector space by using either l_2-ball or hyper-rectangle, which results in perturbation sets that are not inclusive enough or unnecessarily large, and thus impedes mimicry of worst cases for robust training. In this paper, we introduce a novel Adversarial Sparse Convex Combination (ASCC) method. We model the word substitution attack space as a convex hull and leverages a regularization term to enforce perturbation towards an actual substitution, thus aligning our modeling better with the discrete textual space. Based on ASCC method, we further propose ASCC-defense, which leverages ASCC to generate worst-case perturbations and incorporates adversarial training towards robustness. Experiments show that ASCC-defense outperforms the current state-of-the-arts in terms of robustness on two prevailing NLP tasks, i.e., sentiment analysis and natural language inference, concerning several attacks across multiple model architectures. Besides, we also envision a new class of defense towards robustness in NLP, where our robustly trained word vectors can be plugged into a normally trained model and enforce its robustness without applying any other defense techniques.

We study the inductive bias of two-layer ReLU networks trained by gradient flow. We identify a class of easy-to-learn (`orthogonally separable') datasets, and characterise the solution that ReLU networks trained on such datasets converge to. Irrespective of network width, the solution turns out to be a combination of two max-margin classifiers: one corresponding to the positive data subset and one corresponding to the negative data subset. The proof is based on the recently introduced concept of extremal sectors, for which we prove a number of properties in the context of orthogonal separability. In particular, we prove stationarity of activation patterns from some time $T$ onwards, which enables a reduction of the ReLU network to an ensemble of linear subnetworks.

Standard dynamics models for continuous control make use of feedforward computation to predict the conditional distribution of next state and reward given current state and action using a multivariate Gaussian with a diagonal covariance structure. This modeling choice assumes that different dimensions of the next state and reward are conditionally independent given the current state and action and may be driven by the fact that fully observable physics-based simulation environments entail deterministic transition dynamics. In this paper, we challenge this conditional independence assumption and propose a family of expressive autoregressive dynamics models that generate different dimensions of the next state and reward sequentially conditioned on previous dimensions. We demonstrate that autoregressive dynamics models indeed outperform standard feedforward models in log-likelihood on heldout transitions. Furthermore, we compare different model-based and model-free off-policy evaluation (OPE) methods on RL Unplugged, a suite of offline MuJoCo datasets, and find that autoregressive dynamics models consistently outperform all baselines, achieving a new state-of-the-art. Finally, we show that autoregressive dynamics models are useful for offline policy optimization by serving as a way to enrich the replay buffer through data augmentation and improving performance using model-based planning.

Forecasting complex dynamical phenomena in settings where only partial knowledge of their dynamics is available is a prevalent problem across various scientific fields. While purely data-driven approaches are arguably insufficient in this context, standard physical modeling based approaches tend to be over-simplistic, inducing non-negligible errors. In this work, we introduce the APHYNITY framework, a principled approach for augmenting incomplete physical dynamics described by differential equations with deep data-driven models. It consists in decomposing the dynamics into two components: a physical component accounting for the dynamics for which we have some prior knowledge, and a data-driven component accounting for errors of the physical model. The learning problem is carefully formulated such that the physical model explains as much of the data as possible, while the data-driven component only describes information that cannot be captured by the physical model, no more, no less. This not only provides the existence and uniqueness for this decomposition, but also ensures interpretability and benefits generalization. Experiments made on three important use cases, each representative of a different family of phenomena, i.e. reaction-diffusion equations, wave equations and the non-linear damped pendulum, show that APHYNITY can efficiently leverage approximate physical models to accurately forecast the evolution of the system and correctly identify relevant physical parameters.

The existing Neural ODE formulation relies on an explicit knowledge of the termination time. We extend Neural ODEs to implicitly defined termination criteria modeled by neural event functions, which can be chained together and differentiated through. Neural Event ODEs are capable of modeling discrete and instantaneous changes in a continuous-time system, without prior knowledge of when these changes should occur or how many such changes should exist. We test our approach in modeling hybrid discrete- and continuous- systems such as switching dynamical systems and collision in multi-body systems, and we propose simulation-based training of point processes with applications in discrete control.

Off-policy evaluation (OPE) holds the promise of being able to leverage large, offline datasets for both evaluating and selecting complex policies for decision making. The ability to learn offline is particularly important in many real-world domains, such as in healthcare, recommender systems, or robotics, where online data collection is an expensive and potentially dangerous process. Being able to accurately evaluate and select high-performing policies without requiring online interaction could yield significant benefits in safety, time, and cost for these applications. While many OPE methods have been proposed in recent years, comparing results between papers is difficult because currently there is a lack of a comprehensive and unified benchmark, and measuring algorithmic progress has been challenging due to the lack of difficult evaluation tasks. In order to address this gap, we present a collection of policies that in conjunction with existing offline datasets can be used for benchmarking off-policy evaluation. Our tasks include a range of challenging high-dimensional continuous control problems, with wide selections of datasets and policies for performing policy selection. The goal of our benchmark is to provide a standardized measure of progress that is motivated from a set of principles designed to challenge and test the limits of existing OPE methods. We perform an evaluation of state-of-the-art algorithms and provide open-source access to our data and code to foster future research in this area.

Designing task-oriented dialogue systems is a challenging research topic, since it needs not only to generate utterances fulfilling user requests but also to guarantee the comprehensibility. Many previous works trained end-to-end (E2E) models with supervised learning (SL), however, the bias in annotated system utterances remains as a bottleneck. Reinforcement learning (RL) deals with the problem through using non-differentiable evaluation metrics (e.g., the success rate) as rewards. Nonetheless, existing works with RL showed that the comprehensibility of generated system utterances could be corrupted when improving the performance on fulfilling user requests. In our work, we (1) propose modelling the hierarchical structure between dialogue policy and natural language generator (NLG) with the option framework, called HDNO, where the latent dialogue act is applied to avoid designing specific dialogue act representations; (2) train HDNO via hierarchical reinforcement learning (HRL), as well as suggest the asynchronous updates between dialogue policy and NLG during training to theoretically guarantee their convergence to a local maximizer; and (3) propose using a discriminator modelled with language models as an additional reward to further improve the comprehensibility. We test HDNO on MultiWoz 2.0 and MultiWoz 2.1, the datasets on multi-domain dialogues, in comparison with word-level E2E model trained with RL, LaRL and HDSA, showing improvements on the performance evaluated by automatic evaluation metrics and human evaluation. Finally, we demonstrate the semantic meanings of latent dialogue acts to show the explanability for HDNO.

Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to find novel and diverse compounds satisfying several properties. In this paper, we propose MARS, a method for multi-objective drug molecule discovery. MARS is based on the idea of generating the chemical candidates by iteratively editing fragments of molecular graphs. To search for high-quality candidates, it employs Markov chain Monte Carlo sampling (MCMC) on molecules with an annealing scheme and an adaptive proposal. To further improve sample efficiency, MARS uses a graph neural network (GNN) to represent and select candidate edits, where the GNN is trained on-the-fly with samples from MCMC. Experiments show that MARS achieves state-of-the-art performance in various multi-objective settings where molecular bio-activity, drug-likeness, and synthesizability are considered. Remarkably, in the most challenging setting where all four objectives are simultaneously optimized, our approach outperforms previous methods significantly in comprehensive evaluations. The code is available at https://github.com/yutxie/mars.