ICML 2021 论文列表

When machine predictors can achieve higher performance than the human decision-makers they support, improving the performance of human decision-makers is often conflated with improving machine accuracy. Here we propose a framework to directly support human decision-making, in which the role of machines is to reframe problems rather than to prescribe actions through prediction. Inspired by the success of representation learning in improving performance of machine predictors, our framework learns human-facing representations optimized for human performance. This “Mind Composed with Machine” framework incorporates a human decision-making model directly into the representation learning paradigm and is trained with a novel human-in-the-loop training procedure. We empirically demonstrate the successful application of the framework to various tasks and representational forms.

Direct loss minimization is a popular approach for learning predictors over structured label spaces. This approach is computationally appealing as it replaces integration with optimization and allows to propagate gradients in a deep net using loss-perturbed prediction. Recently, this technique was extended to generative models, by introducing a randomized predictor that samples a structure from a randomly perturbed score function. In this work, we interpolate between these techniques by learning the variance of randomized structured predictors as well as their mean, in order to balance between the learned score function and the randomized noise. We demonstrate empirically the effectiveness of learning this balance in structured discrete spaces.

Organ transplantation is often the last resort for treating end-stage illnesses, but managing transplant wait-lists is challenging because of organ scarcity and the complexity of assessing donor-recipient compatibility. In this paper, we develop a data-driven model for (real-time) organ allocation using observational data for transplant outcomes. Our model integrates a queuing-theoretic framework with unsupervised learning to cluster the organs into “organ types”, and then construct priority queues (associated with each organ type) wherein incoming patients are assigned. To reason about organ allocations, the model uses synthetic controls to infer a patient’s survival outcomes under counterfactual allocations to the different organ types{–} the model is trained end-to-end to optimise the trade-off between patient waiting time and expected survival time. The usage of synthetic controls enable patient-level interpretations of allocation decisions that can be presented and understood by clinicians. We test our model on multiple data sets, and show that it outperforms other organ-allocation policies in terms of added life-years, and death count. Furthermore, we introduce a novel organ-allocation simulator to accurately test new policies.

In single-item auction design, it is well known due to Cremer and McLean that when bidders’ valuations are drawn from a correlated prior distribution, the auctioneer can extract full social surplus as revenue. However, in most real-world applications, the prior is usually unknown and can only be learned from historical data. In this work, we investigate the robustness of the optimal auction with correlated valuations via sample complexity analysis. We prove upper and lower bounds on the number of samples from the unknown prior required to learn a (1-epsilon)-approximately optimal auction. Our results reinforce the common belief that optimal correlated auctions are sensitive to the distribution parameters and hard to learn unless the prior distribution is well-behaved.

We study the problem of designing online algorithms given advice about the input. While prior work had focused on deterministic advice, we only assume distributional access to the instances of interest, and the goal is to learn a competitive algorithm given access to i.i.d. samples. We aim to be competitive against an adversary with prior knowledge of the distribution, while also performing well against worst-case inputs. We focus on the classical online problems of ski-rental and prophet-inequalities, and provide sample complexity bounds for the underlying learning tasks. First, we point out that for general distributions it is information-theoretically impossible to beat the worst-case competitive-ratio with any finite sample size. As our main contribution, we establish strong positive results for well-behaved distributions. Specifically, for the broad class of log-concave distributions, we show that $\mathrm{poly}(1/\epsilon)$ samples suffice to obtain $(1+\epsilon)$-competitive ratio. Finally, we show that this sample upper bound is close to best possible, even for very simple classes of distributions.

Many weakly supervised classification methods employ a noise transition matrix to capture the class-conditional label corruption. To estimate the transition matrix from noisy data, existing methods often need to estimate the noisy class-posterior, which could be unreliable due to the overconfidence of neural networks. In this work, we propose a theoretically grounded method that can estimate the noise transition matrix and learn a classifier simultaneously, without relying on the error-prone noisy class-posterior estimation. Concretely, inspired by the characteristics of the stochastic label corruption process, we propose total variation regularization, which encourages the predicted probabilities to be more distinguishable from each other. Under mild assumptions, the proposed method yields a consistent estimator of the transition matrix. We show the effectiveness of the proposed method through experiments on benchmark and real-world datasets.

Banks are required to analyse large transaction datasets as a part of the fight against financial crime. Today, this analysis is either performed manually by domain experts or using expensive feature engineering. Gradient flow analysis allows for basic representation learning as node potentials can be inferred directly from network transaction data. However, the gradient model has a fundamental limitation: it cannot represent all types of of network flows. Furthermore, standard methods for learning the gradient flow are not appropriate for flow signals that span multiple orders of magnitude and contain outliers, i.e. transaction data. In this work, the gradient model is extended to a gated version and we prove that it, unlike the gradient model, is a universal approximator for flows on graphs. To tackle the mentioned challenges of transaction data, we propose a multi-scale and outlier robust loss function based on the Student-t log-likelihood. Ethereum transaction data is used for evaluation and the gradient models outperform MLP models using hand-engineered and node2vec features in terms of relative error. These results extend to 60 synthetic datasets, with experiments also showing that the gated gradient model learns qualitative information about the underlying synthetic generative flow distributions.

Recent observations have advanced our understanding of the neural network optimization landscape, revealing the existence of (1) paths of high accuracy containing diverse solutions and (2) wider minima offering improved performance. Previous methods observing diverse paths require multiple training runs. In contrast we aim to leverage both property (1) and (2) with a single method and in a single training run. With a similar computational cost as training one model, we learn lines, curves, and simplexes of high-accuracy neural networks. These neural network subspaces contain diverse solutions that can be ensembled, approaching the ensemble performance of independently trained networks without the training cost. Moreover, using the subspace midpoint boosts accuracy, calibration, and robustness to label noise, outperforming Stochastic Weight Averaging.

The goal of metric learning is to learn a function that maps samples to a lower-dimensional space where similar samples lie closer than dissimilar ones. Particularly, deep metric learning utilizes neural networks to learn such a mapping. Most approaches rely on losses that only take the relations between pairs or triplets of samples into account, which either belong to the same class or two different classes. However, these methods do not explore the embedding space in its entirety. To this end, we propose an approach based on message passing networks that takes all the relations in a mini-batch into account. We refine embedding vectors by exchanging messages among all samples in a given batch allowing the training process to be aware of its overall structure. Since not all samples are equally important to predict a decision boundary, we use an attention mechanism during message passing to allow samples to weigh the importance of each neighbor accordingly. We achieve state-of-the-art results on clustering and image retrieval on the CUB-200-2011, Cars196, Stanford Online Products, and In-Shop Clothes datasets. To facilitate further research, we make available the code and the models at https://github.com/dvl-tum/intra_batch_connections.

Interacting agent and particle systems are extensively used to model complex phenomena in science and engineering. We consider the problem of learning interaction kernels in these dynamical systems constrained to evolve on Riemannian manifolds from given trajectory data. The models we consider are based on interaction kernels depending on pairwise Riemannian distances between agents, with agents interacting locally along the direction of the shortest geodesic connecting them. We show that our estimators converge at a rate that is independent of the dimension of the state space, and derive bounds on the trajectory estimation error, on the manifold, between the observed and estimated dynamics. We demonstrate the performance of our estimator on two classical first order interacting systems: Opinion Dynamics and a Predator-Swarm system, with each system constrained on two prototypical manifolds, the $2$-dimensional sphere and the Poincaré disk model of hyperbolic space.

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances between atoms and then generate a 3D structure satisfying the distances, where noise in predicted distances may induce extra errors during 3D coordinate generation. Inspired by the traditional force field methods for molecular dynamics simulation, in this paper, we propose a novel approach called ConfGF by directly estimating the gradient fields of the log density of atomic coordinates. The estimated gradient fields allow directly generating stable conformations via Langevin dynamics. However, the problem is very challenging as the gradient fields are roto-translation equivariant. We notice that estimating the gradient fields of atomic coordinates can be translated to estimating the gradient fields of interatomic distances, and hence develop a novel algorithm based on recent score-based generative models to effectively estimate these gradients. Experimental results across multiple tasks show that ConfGF outperforms previous state-of-the-art baselines by a significant margin.

Intersection over union (IoU) score, also named Jaccard Index, is one of the most fundamental evaluation methods in machine learning. The original IoU computation cannot provide non-zero gradients and thus cannot be directly optimized by nowadays deep learning methods. Several recent works generalized IoU for bounding box regression, but they are not straightforward to adapt for pixelwise prediction. In particular, the original IoU fails to provide effective gradients for the non-overlapping and location-deviation cases, which results in performance plateau. In this paper, we propose PixIoU, a generalized IoU for pixelwise prediction that is sensitive to the distance for non-overlapping cases and the locations in prediction. We provide proofs that PixIoU holds many nice properties as the original IoU. To optimize the PixIoU, we also propose a loss function that is proved to be submodular, hence we can apply the Lovász functions, the efficient surrogates for submodular functions for learning this loss. Experimental results show consistent performance improvements by learning PixIoU over the original IoU for several different pixelwise prediction tasks on Pascal VOC, VOT-2020 and Cityscapes.

We consider the problem of learning fair policies in (deep) cooperative multi-agent reinforcement learning (MARL). We formalize it in a principled way as the problem of optimizing a welfare function that explicitly encodes two important aspects of fairness: efficiency and equity. We provide a theoretical analysis of the convergence of policy gradient for this problem. As a solution method, we propose a novel neural network architecture, which is composed of two sub-networks specifically designed for taking into account these two aspects of fairness. In experiments, we demonstrate the importance of the two sub-networks for fair optimization. Our overall approach is general as it can accommodate any (sub)differentiable welfare function. Therefore, it is compatible with various notions of fairness that have been proposed in the literature (e.g., lexicographic maximin, generalized Gini social welfare function, proportional fairness). Our method is generic and can be implemented in various MARL settings: centralized training and decentralized execution, or fully decentralized. Finally, we experimentally validate our approach in various domains and show that it can perform much better than previous methods, both in terms of efficiency and equity.

In adversarial training (AT), the main focus has been the objective and optimizer while the model has been less studied, so that the models being used are still those classic ones in standard training (ST). Classic network architectures (NAs) are generally worse than searched NA in ST, which should be the same in AT. In this paper, we argue that NA and AT cannot be handled independently, since given a dataset, the optimal NA in ST would be no longer optimal in AT. That being said, AT is time-consuming itself; if we directly search NAs in AT over large search spaces, the computation will be practically infeasible. Thus, we propose diverse-structured network (DS-Net), to significantly reduce the size of the search space: instead of low-level operations, we only consider predefined atomic blocks, where an atomic block is a time-tested building block like the residual block. There are only a few atomic blocks and thus we can weight all atomic blocks rather than find the best one in a searched block of DS-Net, which is an essential tradeoff between exploring diverse structures and exploiting the best structures. Empirical results demonstrate the advantages of DS-Net, i.e., weighting the atomic blocks.

Training deep neural network models in the presence of corrupted supervision is challenging as the corrupted data points may significantly impact generalization performance. To alleviate this problem, we present an efficient robust algorithm that achieves strong guarantees without any assumption on the type of corruption and provides a unified framework for both classification and regression problems. Unlike many existing approaches that quantify the quality of the data points (e.g., based on their individual loss values), and filter them accordingly, the proposed algorithm focuses on controlling the collective impact of data points on the average gradient. Even when a corrupted data point failed to be excluded by our algorithm, the data point will have a very limited impact on the overall loss, as compared with state-of-the-art filtering methods based on loss values. Extensive experiments on multiple benchmark datasets have demonstrated the robustness of our algorithm under different types of corruption. Our code is available at \url{https://github.com/illidanlab/PRL}.

Learning curves model a classifier’s test error as a function of the number of training samples. Prior works show that learning curves can be used to select model parameters and extrapolate performance. We investigate how to use learning curves to evaluate design choices, such as pretraining, architecture, and data augmentation. We propose a method to robustly estimate learning curves, abstract their parameters into error and data-reliance, and evaluate the effectiveness of different parameterizations. Our experiments exemplify use of learning curves for analysis and yield several interesting observations.

Traditional supervised learning aims to train a classifier in the closed-set world, where training and test samples share the same label space. In this paper, we target a more challenging and re_x0002_alistic setting: open-set learning (OSL), where there exist test samples from the classes that are unseen during training. Although researchers have designed many methods from the algorith_x0002_mic perspectives, there are few methods that pro_x0002_vide generalization guarantees on their ability to achieve consistent performance on different train_x0002_ing samples drawn from the same distribution. Motivated by the transfer learning and probably approximate correct (PAC) theory, we make a bold attempt to study OSL by proving its general_x0002_ization error-given training samples with size n, the estimation error will get close to order Op(1/$\sqrt{}$n). This is the first study to provide a generalization bound for OSL, which we do by theoretically investigating the risk of the tar_x0002_get classifier on unknown classes. According to our theory, a novel algorithm, called auxiliary open-set risk (AOSR) is proposed to address the OSL problem. Experiments verify the efficacy of AOSR. The code is available at github.com/AnjinLiu/Openset_Learning_AOSR.

We address the problem of learning binary decision trees that partition data for some downstream task. We propose to learn discrete parameters (i.e., for tree traversals and node pruning) and continuous parameters (i.e., for tree split functions and prediction functions) simultaneously using argmin differentiation. We do so by sparsely relaxing a mixed-integer program for the discrete parameters, to allow gradients to pass through the program to continuous parameters. We derive customized algorithms to efficiently compute the forward and backward passes. This means that our tree learning procedure can be used as an (implicit) layer in arbitrary deep networks, and can be optimized with arbitrary loss functions. We demonstrate that our approach produces binary trees that are competitive with existing single tree and ensemble approaches, in both supervised and unsupervised settings. Further, apart from greedy approaches (which do not have competitive accuracies), our method is faster to train than all other tree-learning baselines we compare with.

Convex optimization with feedback is a framework where a learner relies on iterative queries and feedback to arrive at the minimizer of a convex function. The paradigm has gained significant popularity recently thanks to its scalability in large-scale optimization and machine learning. The repeated interactions, however, expose the learner to privacy risks from eavesdropping adversaries that observe the submitted queries. In this paper, we study how to optimally obfuscate the learner’s queries in convex optimization with first-order feedback, so that their learned optimal value is provably difficult to estimate for the eavesdropping adversary. We consider two formulations of learner privacy: a Bayesian formulation in which the convex function is drawn randomly, and a minimax formulation in which the function is fixed and the adversary’s probability of error is measured with respect to a minimax criterion. We show that, if the learner wants to ensure the probability of the adversary estimating accurately be kept below 1/L, then the overhead in query complexity is additive in L in the minimax formulation, but multiplicative in L in the Bayesian formulation. Compared to existing learner-private sequential learning models with binary feedback, our results apply to the significantly richer family of general convex functions with full-gradient feedback. Our proofs are largely enabled by tools from the theory of Dirichlet processes, as well as more sophisticated lines of analysis aimed at measuring the amount of information leakage under a full-gradient oracle.