OpenRaiser/Intern-Atlas huggingface dataset:
Temporally Correlated Task Scheduling for Sequence Learning
Venue: Conference ICML 2021
Year: 2021

Sequence learning has attracted much research attention from the machine learning community in recent years. In many applications, a sequence learning task is usually associated with multiple temporally correlated auxiliary tasks, which are different in terms of how much input information to use or which future step to predict. For example, (i) in simultaneous machine translation, one can conduct translation under different latency (i.e., how many input words to read/wait before translation); (ii) in stock trend forecasting, one can predict the price of a stock in different future days (e.g., tomorrow, the day after tomorrow). While it is clear that those temporally correlated tasks can help each other, there is a very limited exploration on how to better leverage multiple auxiliary tasks to boost the performance of the main task. In this work, we introduce a learnable scheduler to sequence learning, which can adaptively select auxiliary tasks for training depending on the model status and the current training data. The scheduler and the model for the main task are jointly trained through bi-level optimization. Experiments show that our method significantly improves the performance of simultaneous machine translation and stock trend forecasting.
Class2Simi: A Noise Reduction Perspective on Learning with Noisy Labels
Venue: Conference ICML 2021
Year: 2021

Learning with noisy labels has attracted a lot of attention in recent years, where the mainstream approaches are in pointwise manners. Meanwhile, pairwise manners have shown great potential in supervised metric learning and unsupervised contrastive learning. Thus, a natural question is raised: does learning in a pairwise manner mitigate label noise? To give an affirmative answer, in this paper, we propose a framework called Class2Simi: it transforms data points with noisy class labels to data pairs with noisy similarity labels, where a similarity label denotes whether a pair shares the class label or not. Through this transformation, the reduction of the noise rate is theoretically guaranteed, and hence it is in principle easier to handle noisy similarity labels. Amazingly, DNNs that predict the clean class labels can be trained from noisy data pairs if they are first pretrained from noisy data points. Class2Simi is computationally efficient because not only this transformation is on-the-fly in mini-batches, but also it just changes loss computation on top of model prediction into a pairwise manner. Its effectiveness is verified by extensive experiments.
Generative Video Transformer: Can Objects be the Words?
Venue: Conference ICML 2021
Year: 2021

Transformers have been successful for many natural language processing tasks. However, applying transformers to the video domain for tasks such as long-term video generation and scene understanding has remained elusive due to the high computational complexity and the lack of natural tokenization. In this paper, we propose the Object-Centric Video Transformer (OCVT) which utilizes an object-centric approach for decomposing scenes into tokens suitable for use in a generative video transformer. By factoring the video into objects, our fully unsupervised model is able to learn complex spatio-temporal dynamics of multiple interacting objects in a scene and generate future frames of the video. Our model is also significantly more memory-efficient than pixel-based models and thus able to train on videos of length up to 70 frames with a single 48GB GPU. We compare our model with previous RNN-based approaches as well as other possible video transformer baselines. We demonstrate OCVT performs well when compared to baselines in generating future frames. OCVT also develops useful representations for video reasoning, achieving start-of-the-art performance on the CATER task.
Data-efficient Hindsight Off-policy Option Learning
Venue: Conference ICML 2021
Year: 2021

We introduce Hindsight Off-policy Options (HO2), a data-efficient option learning algorithm. Given any trajectory, HO2 infers likely option choices and backpropagates through the dynamic programming inference procedure to robustly train all policy components off-policy and end-to-end. The approach outperforms existing option learning methods on common benchmarks. To better understand the option framework and disentangle benefits from both temporal and action abstraction, we evaluate ablations with flat policies and mixture policies with comparable optimization. The results highlight the importance of both types of abstraction as well as off-policy training and trust-region constraints, particularly in challenging, simulated 3D robot manipulation tasks from raw pixel inputs. Finally, we intuitively adapt the inference step to investigate the effect of increased temporal abstraction on training with pre-trained options and from scratch.
A Bit More Bayesian: Domain-Invariant Learning with Uncertainty
Venue: Conference ICML 2021
Year: 2021

Domain generalization is challenging due to the domain shift and the uncertainty caused by the inaccessibility of target domain data. In this paper, we address both challenges with a probabilistic framework based on variational Bayesian inference, by incorporating uncertainty into neural network weights. We couple domain invariance in a probabilistic formula with the variational Bayesian inference. This enables us to explore domain-invariant learning in a principled way. Specifically, we derive domain-invariant representations and classifiers, which are jointly established in a two-layer Bayesian neural network. We empirically demonstrate the effectiveness of our proposal on four widely used cross-domain visual recognition benchmarks. Ablation studies validate the synergistic benefits of our Bayesian treatment when jointly learning domain-invariant representations and classifiers for domain generalization. Further, our method consistently delivers state-of-the-art mean accuracy on all benchmarks.
On the Optimality of Batch Policy Optimization Algorithms
Venue: Conference ICML 2021
Year: 2021

Batch policy optimization considers leveraging existing data for policy construction before interacting with an environment. Although interest in this problem has grown significantly in recent years, its theoretical foundations remain under-developed. To advance the understanding of this problem, we provide three results that characterize the limits and possibilities of batch policy optimization in the finite-armed stochastic bandit setting. First, we introduce a class of confidence-adjusted index algorithms that unifies optimistic and pessimistic principles in a common framework, which enables a general analysis. For this family, we show that any confidence-adjusted index algorithm is minimax optimal, whether it be optimistic, pessimistic or neutral. Our analysis reveals that instance-dependent optimality, commonly used to establish optimality of on-line stochastic bandit algorithms, cannot be achieved by any algorithm in the batch setting. In particular, for any algorithm that performs optimally in some environment, there exists another environment where the same algorithm suffers arbitrarily larger regret. Therefore, to establish a framework for distinguishing algorithms, we introduce a new weighted-minimax criterion that considers the inherent difficulty of optimal value prediction. We demonstrate how this criterion can be used to justify commonly used pessimistic principles for batch policy optimization.
CRFL: Certifiably Robust Federated Learning against Backdoor Attacks
Venue: Conference ICML 2021
Year: 2021

Federated Learning (FL) as a distributed learning paradigm that aggregates information from diverse clients to train a shared global model, has demonstrated great success. However, malicious clients can perform poisoning attacks and model replacement to introduce backdoors into the trained global model. Although there have been intensive studies designing robust aggregation methods and empirical robust federated training protocols against backdoors, existing approaches lack robustness certification. This paper provides the first general framework, Certifiably Robust Federated Learning (CRFL), to train certifiably robust FL models against backdoors. Our method exploits clipping and smoothing on model parameters to control the global model smoothness, which yields a sample-wise robustness certification on backdoors with limited magnitude. Our certification also specifies the relation to federated learning parameters, such as poisoning ratio on instance level, number of attackers, and training iterations. Practically, we conduct comprehensive experiments across a range of federated datasets, and provide the first benchmark for certified robustness against backdoor attacks in federated learning. Our code is available at https://github.com/AI-secure/CRFL.
Batch Value-function Approximation with Only Realizability
Venue: Conference ICML 2021
Year: 2021

We make progress in a long-standing problem of batch reinforcement learning (RL): learning $Q^\star$ from an exploratory and polynomial-sized dataset, using a realizable and otherwise arbitrary function class. In fact, all existing algorithms demand function-approximation assumptions stronger than realizability, and the mounting negative evidence has led to a conjecture that sample-efficient learning is impossible in this setting (Chen and Jiang, 2019). Our algorithm, BVFT, breaks the hardness conjecture (albeit under a stronger notion of exploratory data) via a tournament procedure that reduces the learning problem to pairwise comparison, and solves the latter with the help of a state-action partition constructed from the compared functions. We also discuss how BVFT can be applied to model selection among other extensions and open problems.
CRPO: A New Approach for Safe Reinforcement Learning with Convergence Guarantee
Venue: Conference ICML 2021
Year: 2021

In safe reinforcement learning (SRL) problems, an agent explores the environment to maximize an expected total reward and meanwhile avoids violation of certain constraints on a number of expected total costs. In general, such SRL problems have nonconvex objective functions subject to multiple nonconvex constraints, and hence are very challenging to solve, particularly to provide a globally optimal policy. Many popular SRL algorithms adopt a primal-dual structure which utilizes the updating of dual variables for satisfying the constraints. In contrast, we propose a primal approach, called constraint-rectified policy optimization (CRPO), which updates the policy alternatingly between objective improvement and constraint satisfaction. CRPO provides a primal-type algorithmic framework to solve SRL problems, where each policy update can take any variant of policy optimization step. To demonstrate the theoretical performance of CRPO, we adopt natural policy gradient (NPG) for each policy update step and show that CRPO achieves an $\mathcal{O}(1/\sqrt{T})$ convergence rate to the global optimal policy in the constrained policy set and an $\mathcal{O}(1/\sqrt{T})$ error bound on constraint satisfaction. This is the first finite-time analysis of primal SRL algorithms with global optimality guarantee. Our empirical results demonstrate that CRPO can outperform the existing primal-dual baseline algorithms significantly.
Training Quantized Neural Networks to Global Optimality via Semidefinite Programming
Venue: Conference ICML 2021
Year: 2021

Neural networks (NNs) have been extremely successful across many tasks in machine learning. Quantization of NN weights has become an important topic due to its impact on their energy efficiency, inference time and deployment on hardware. Although post-training quantization is well-studied, training optimal quantized NNs involves combinatorial non-convex optimization problems which appear intractable. In this work, we introduce a convex optimization strategy to train quantized NNs with polynomial activations. Our method leverages hidden convexity in two-layer neural networks from the recent literature, semidefinite lifting, and Grothendieck's identity. Surprisingly, we show that certain quantized NN problems can be solved to global optimality in polynomial-time in all relevant parameters via semidefinite relaxations. We present numerical examples to illustrate the effectiveness of our method.
To be Robust or to be Fair: Towards Fairness in Adversarial Training
Venue: Conference ICML 2021
Year: 2021

Adversarial training algorithms have been proved to be reliable to improve machine learning models' robustness against adversarial examples. However, we find that adversarial training algorithms tend to introduce severe disparity of accuracy and robustness between different groups of data. For instance, a PGD adversarially trained ResNet18 model on CIFAR-10 has 93% clean accuracy and 67% PGD l-infty-8 robust accuracy on the class "automobile" but only 65% and 17% on the class "cat". This phenomenon happens in balanced datasets and does not exist in naturally trained models when only using clean samples. In this work, we empirically and theoretically show that this phenomenon can happen under general adversarial training algorithms which minimize DNN models' robust errors. Motivated by these findings, we propose a Fair-Robust-Learning (FRL) framework to mitigate this unfairness problem when doing adversarial defenses. Experimental results validate the effectiveness of FRL.
Rethinking Neural vs. Matrix-Factorization Collaborative Filtering: the Theoretical Perspectives
Venue: Conference ICML 2021
Year: 2021

The recent work by Rendle et al. (2020), based on empirical observations, argues that matrix-factorization collaborative filtering (MCF) compares favorably to neural collaborative filtering (NCF), and conjectures the dot product's superiority over the feed-forward neural network as similarity function. In this paper, we address the comparison rigorously by answering the following questions: 1. what is the limiting expressivity of each model; 2. under the practical gradient descent, to which solution does each optimization path converge; 3. how would the models generalize under the inductive and transductive learning setting. Our results highlight the similar expressivity for the overparameterized NCF and MCF as kernelized predictors, and reveal the relation between their optimization paths. We further show their different generalization behaviors, where MCF and NCF experience specific tradeoff and comparison in the transductive and inductive collaborative filtering setting. Lastly, by showing a novel generalization result, we reveal the critical role of correcting exposure bias for model evaluation in the inductive setting. Our results explain some of the previously observed conflicts, and we provide synthetic and real-data experiments to shed further insights to this topic.
Dash: Semi-Supervised Learning with Dynamic Thresholding
Venue: Conference ICML 2021
Year: 2021

While semi-supervised learning (SSL) has received tremendous attentions in many machine learning tasks due to its successful use of unlabeled data, existing SSL algorithms use either all unlabeled examples or the unlabeled examples with a fixed high-confidence prediction during the training progress. However, it is possible that too many correct/wrong pseudo labeled examples are eliminated/selected. In this work we develop a simple yet powerful framework, whose key idea is to select a subset of training examples from the unlabeled data when performing existing SSL methods so that only the unlabeled examples with pseudo labels related to the labeled data will be used to train models. The selection is performed at each updating iteration by only keeping the examples whose losses are smaller than a given threshold that is dynamically adjusted through the iteration. Our proposed approach, Dash, enjoys its adaptivity in terms of unlabeled data selection and its theoretical guarantee. Specifically, we theoretically establish the convergence rate of Dash from the view of non-convex optimization. Finally, we empirically demonstrate the effectiveness of the proposed method in comparison with state-of-the-art over benchmarks.
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Venue: Conference ICML 2021
Year: 2021

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then generating a 3D structure through optimizing a distance geometry problem. However, the distances predicted with such two-stage approaches may not be able to consistently preserve the geometry of local atomic neighborhoods, making the generated structures unsatisfying. In this paper, we propose an end-to-end solution for molecular conformation prediction called ConfVAE based on the conditional variational autoencoder framework. Specifically, the molecular graph is first encoded in a latent space, and then the 3D structures are generated by solving a principled bilevel optimization program. Extensive experiments on several benchmark data sets prove the effectiveness of our proposed approach over existing state-of-the-art approaches. Code is available at https://github.com/MinkaiXu/ConfVAE-ICML21
Self-supervised Graph-level Representation Learning with Local and Global Structure
Venue: Conference ICML 2021
Year: 2021

This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the local similarity structure between different graph instances but fail to discover the global semantic structure of the entire data set. In this paper, we propose a unified framework called Local-instance and Global-semantic Learning (GraphLoG) for self-supervised whole-graph representation learning. Specifically, besides preserving the local similarities, GraphLoG introduces the hierarchical prototypes to capture the global semantic clusters. An efficient online expectation-maximization (EM) algorithm is further developed for learning the model. We evaluate GraphLoG by pre-training it on massive unlabeled graphs followed by fine-tuning on downstream tasks. Extensive experiments on both chemical and biological benchmark data sets demonstrate the effectiveness of the proposed approach.
Doubly Robust Off-Policy Actor-Critic: Convergence and Optimality
Venue: Conference ICML 2021
Year: 2021

Designing off-policy reinforcement learning algorithms is typically a very challenging task, because a desirable iteration update often involves an expectation over an on-policy distribution. Prior off-policy actor-critic (AC) algorithms have introduced a new critic that uses the density ratio for adjusting the distribution mismatch in order to stabilize the convergence, but at the cost of potentially introducing high biases due to the estimation errors of both the density ratio and value function. In this paper, we develop a doubly robust off-policy AC (DR-Off-PAC) for discounted MDP, which can take advantage of learned nuisance functions to reduce estimation errors. Moreover, DR-Off-PAC adopts a single timescale structure, in which both actor and critics are updated simultaneously with constant stepsize, and is thus more sample efficient than prior algorithms that adopt either two timescale or nested-loop structure. We study the finite-time convergence rate and characterize the sample complexity for DR-Off-PAC to attain an $ε$-accurate optimal policy. We also show that the overall convergence of DR-Off-PAC is doubly robust to the approximation errors that depend only on the expressive power of approximation functions. To the best of our knowledge, our study establishes the first overall sample complexity analysis for a single time-scale off-policy AC algorithm.
Optimization of Graph Neural Networks: Implicit Acceleration by Skip Connections and More Depth
Venue: Conference ICML 2021
Year: 2021

Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.
KNAS: Green Neural Architecture Search
Venue: Conference ICML 2021
Year: 2021

Many existing neural architecture search (NAS) solutions rely on downstream training for architecture evaluation, which takes enormous computations. Considering that these computations bring a large carbon footprint, this paper aims to explore a green (namely environmental-friendly) NAS solution that evaluates architectures without training. Intuitively, gradients, induced by the architecture itself, directly decide the convergence and generalization results. It motivates us to propose the gradient kernel hypothesis: Gradients can be used as a coarse-grained proxy of downstream training to evaluate random-initialized networks. To support the hypothesis, we conduct a theoretical analysis and find a practical gradient kernel that has good correlations with training loss and validation performance. According to this hypothesis, we propose a new kernel based architecture search approach KNAS. Experiments show that KNAS achieves competitive results with orders of magnitude faster than "train-then-test" paradigms on image classification tasks. Furthermore, the extremely low search cost enables its wide applications. The searched network also outperforms strong baseline RoBERTA-large on two text classification tasks. Codes are available at \url{https://github.com/Jingjing-NLP/KNAS} .
Structured Convolutional Kernel Networks for Airline Crew Scheduling
Venue: Conference ICML 2021
Year: 2021

Motivated by the needs from an airline crew scheduling application, we introduce structured convolutional kernel networks (Struct-CKN), which combine CKNs from Mairal et al. (2014) in a structured prediction framework that supports constraints on the outputs. CKNs are a particular kind of convolutional neural networks that approximate a kernel feature map on training data, thus combining properties of deep learning with the non-parametric flexibility of kernel methods. Extending CKNs to structured outputs allows us to obtain useful initial solutions on a flight-connection dataset that can be further refined by an airline crew scheduling solver. More specifically, we use a flight-based network modeled as a general conditional random field capable of incorporating local constraints in the learning process. Our experiments demonstrate that this approach yields significant improvements for the large-scale crew pairing problem (50,000 flights per month) over standard approaches, reducing the solution cost by 17% (a gain of millions of dollars) and the cost of global constraints by 97%.