NeurIPS 2021 论文列表

Several performance measures can be used for evaluating classification results: accuracy, F-measure, and many others. Can we say that some of them are better than others, or, ideally, choose one measure that is best in all situations? To answer this question, we conduct a systematic analysis of classification performance measures: we formally define a list of desirable properties and theoretically analyze which measures satisfy which properties. We also prove an impossibility theorem: some desirable properties cannot be simultaneously satisfied. Finally, we propose a new family of measures satisfying all desirable properties except one. This family includes the Matthews Correlation Coefficient and a so-called Symmetric Balanced Accuracy that was not previously used in classification literature. We believe that our systematic approach gives an important tool to practitioners for adequately evaluating classification results.

Numerous models for supervised and reinforcement learning benefit from combinations of discrete and continuous model components. End-to-end learnable discrete-continuous models are compositional, tend to generalize better, and are more interpretable. A popular approach to building discrete-continuous computation graphs is that of integrating discrete probability distributions into neural networks using stochastic softmax tricks. Prior work has mainly focused on computation graphs with a single discrete component on each of the graph's execution paths. We analyze the behavior of more complex stochastic computations graphs with multiple sequential discrete components. We show that it is challenging to optimize the parameters of these models, mainly due to small gradients and local minima. We then propose two new strategies to overcome these challenges. First, we show that increasing the scale parameter of the Gumbel noise perturbations during training improves the learning behavior. Second, we propose dropout residual connections specifically tailored to stochastic, discrete-continuous computation graphs. With an extensive set of experiments, we show that we can train complex discrete-continuous models which one cannot train with standard stochastic softmax tricks. We also show that complex discrete-stochastic models generalize better than their continuous counterparts on several benchmark datasets.

Bandit algorithms are increasingly used in real-world sequential decision-making problems. Associated with this is an increased desire to be able to use the resulting datasets to answer scientific questions like: Did one type of ad lead to more purchases? In which contexts is a mobile health intervention effective? However, classical statistical approaches fail to provide valid confidence intervals when used with data collected with bandit algorithms. Alternative methods have recently been developed for simple models (e.g., comparison of means). Yet there is a lack of general methods for conducting statistical inference using more complex models on data collected with (contextual) bandit algorithms; for example, current methods cannot be used for valid inference on parameters in a logistic regression model for a binary reward. In this work, we develop theory justifying the use of M-estimators---which includes estimators based on empirical risk minimization as well as maximum likelihood---on data collected with adaptive algorithms, including (contextual) bandit algorithms. Specifically, we show that M-estimators, modified with particular adaptive weights, can be used to construct asymptotically valid confidence regions for a variety of inferential targets.

To achieve human-like common sense about everyday life, machine learning systems must understand and reason about the goals, preferences, and actions of other agents in the environment. By the end of their first year of life, human infants intuitively achieve such common sense, and these cognitive achievements lay the foundation for humans' rich and complex understanding of the mental states of others. Can machines achieve generalizable, commonsense reasoning about other agents like human infants? The Baby Intuitions Benchmark (BIB) challenges machines to predict the plausibility of an agent's behavior based on the underlying causes of its actions. Because BIB's content and paradigm are adopted from developmental cognitive science, BIB allows for direct comparison between human and machine performance. Nevertheless, recently proposed, deep-learning-based agency reasoning models fail to show infant-like reasoning, leaving BIB an open challenge.

We introduce Dynaboard, an evaluation-as-a-service framework for hosting benchmarks and conducting holistic model comparison, integrated with the Dynabench platform. Our platform evaluates NLP models directly instead of relying on self-reported metrics or predictions on a single dataset. Under this paradigm, models are submitted to be evaluated in the cloud, circumventing the issues of reproducibility, accessibility, and backwards compatibility that often hinder benchmarking in NLP. This allows users to interact with uploaded models in real time to assess their quality, and permits the collection of additional metrics such as memory use, throughput, and robustness, which -- despite their importance to practitioners -- have traditionally been absent from leaderboards. On each task, models are ranked according to the Dynascore, a novel utility-based aggregation of these statistics, which users can customize to better reflect their preferences, placing more/less weight on a particular axis of evaluation or dataset. As state-of-the-art NLP models push the limits of traditional benchmarks, Dynaboard offers a standardized solution for a more diverse and comprehensive evaluation of model quality.

While the significant advancements have made in the generation of deepfakes using deep learning technologies, its misuse is a well-known issue now. Deepfakes can cause severe security and privacy issues as they can be used to impersonate a person's identity in a video by replacing his/her face with another person's face. Recently, a new problem of generating synthesized human voice of a person is emerging, where AI-based deep learning models can synthesize any person's voice requiring just a few seconds of audio. With the emerging threat of impersonation attacks using deepfake audios and videos, a new generation of deepfake detectors is needed to focus on both video and audio collectively. To develop a competent deepfake detector, a large amount of high-quality data is typically required to capture real-world (or practical) scenarios. Existing deepfake datasets either contain deepfake videos or audios, which are racially biased as well. As a result, it is critical to develop a high-quality video and audio deepfake dataset that can be used to detect both audio and video deepfakes simultaneously. To fill this gap, we propose a novel Audio-Video Deepfake dataset, FakeAVCeleb, which contains not only deepfake videos but also respective synthesized lip-synced fake audios. We generate this dataset using the current most popular deepfake generation methods. We selected real YouTube videos of celebrities with four ethnic backgrounds to develop a more realistic multimodal dataset that addresses racial bias, and further help develop multimodal deepfake detectors. We performed several experiments using state-of-the-art detection methods to evaluate our deepfake dataset and demonstrate the challenges and usefulness of our multimodal Audio-Video deepfake dataset.

The increasing computational requirements of deep neural networks (DNNs) have led to significant interest in obtaining DNN models that are sparse, yet accurate. Recent work has investigated the even harder case of sparse training, where the DNN weights are, for as much as possible, already sparse to reduce computational costs during training. Existing sparse training methods are often empirical and can have lower accuracy relative to the dense baseline. In this paper, we present a general approach called Alternating Compressed/DeCompressed (AC/DC) training of DNNs, demonstrate convergence for a variant of the algorithm, and show that AC/DC outperforms existing sparse training methods in accuracy at similar computational budgets; at high sparsity levels, AC/DC even outperforms existing methods that rely on accurate pre-trained dense models. An important property of AC/DC is that it allows co-training of dense and sparse models, yielding accurate sparse-dense model pairs at the end of the training process. This is useful in practice, where compressed variants may be desirable for deployment in resource-constrained settings without re-doing the entire training flow, and also provides us with insights into the accuracy gap between dense and compressed models.

For video recognition task, a global representation summarizing the whole contents of the video snippets plays an important role for the final performance. However, existing video architectures usually generate it by using a simple, global average pooling (GAP) method, which has limited ability to capture complex dynamics of videos. For image recognition task, there exist evidences showing that covariance pooling has stronger representation ability than GAP. Unfortunately, such plain covariance pooling used in image recognition is an orderless representative, which cannot model spatio-temporal structure inherent in videos. Therefore, this paper proposes a Temporal-attentive Covariance Pooling (TCP), inserted at the end of deep architectures, to produce powerful video representations. Specifically, our TCP first develops a temporal attention module to adaptively calibrate spatio-temporal features for the succeeding covariance pooling, approximatively producing attentive covariance representations. Then, a temporal covariance pooling performs temporal pooling of the attentive covariance representations to characterize both intra-frame correlations and inter-frame cross-correlations of the calibrated features. As such, the proposed TCP can capture complex temporal dynamics. Finally, a fast matrix power normalization is introduced to exploit geometry of covariance representations. Note that our TCP is model-agnostic and can be flexibly integrated into any video architectures, resulting in TCPNet for effective video recognition. The extensive experiments on six benchmarks (e.g., Kinetics, Something-Something V1 and Charades) using various video architectures show our TCPNet is clearly superior to its counterparts, while having strong generalization ability. The source code is publicly available.

Approximate Bayesian inference for neural networks is considered a robust alternative to standard training, often providing good performance on out-of-distribution data. However, Bayesian neural networks (BNNs) with high-fidelity approximate inference via full-batch Hamiltonian Monte Carlo achieve poor generalization under covariate shift, even underperforming classical estimation. We explain this surprising result, showing how a Bayesian model average can in fact be problematic under covariate shift, particularly in cases where linear dependencies in the input features cause a lack of posterior contraction. We additionally show why the same issue does not affect many approximate inference procedures, or classical maximum a-posteriori (MAP) training. Finally, we propose novel priors that improve the robustness of BNNs to many sources of covariate shift.

Neural module networks (NMN) are a popular approach for solving multi-modal tasks such as visual question answering (VQA) and visual referring expression recognition (REF). A key limitation in prior implementations of NMN is that the neural modules do not effectively capture the association between the visual input and the relevant neighbourhood context of the textual input. This limits their generalizability. For instance, NMN fail to understand new concepts such as “yellow sphere to the left" even when it is a combination of known concepts from train data: “blue sphere", “yellow cube", and “metallic cube to the left". In this paper, we address this limitation by introducing a language-guided adaptive convolution layer (LG-Conv) into NMN, in which the filter weights of convolutions are explicitly multiplied with a spatially varying language-guided kernel. Our model allows the neural module to adaptively co-attend over potential objects of interest from the visual and textual inputs. Extensive experiments on VQA and REF tasks demonstrate the effectiveness of our approach. Additionally, we propose a new challenging out-of-distribution test split for REF task, which we call C3-Ref+, for explicitly evaluating the NMN’s ability to generalize well to adversarial perturbations and unseen combinations of known concepts. Experiments on C3-Ref+ further demonstrate the generalization capabilities of our approach.

Implicit neural networks, a.k.a., deep equilibrium networks, are a class of implicit-depth learning models where function evaluation is performed by solving a fixed point equation. They generalize classic feedforward models and are equivalent to infinite-depth weight-tied feedforward networks. While implicit models show improved accuracy and significant reduction in memory consumption, they can suffer from ill-posedness and convergence instability. This paper provides a new framework, which we call Non-Euclidean Monotone Operator Network (NEMON), to design well-posed and robust implicit neural networks based upon contraction theory for the non-Euclidean norm $\ell_\infty$. Our framework includes (i) a novel condition for well-posedness based on one-sided Lipschitz constants, (ii) an average iteration for computing fixed-points, and (iii) explicit estimates on input-output Lipschitz constants. Additionally, we design a training problem with the well-posedness condition and the average iteration as constraints and, to achieve robust models, with the input-output Lipschitz constant as a regularizer. Our $\ell_\infty$ well-posedness condition leads to a larger polytopic training search space than existing conditions and our average iteration enjoys accelerated convergence. Finally, we evaluate our framework in image classification through the MNIST and the CIFAR-10 datasets. Our numerical results demonstrate improved accuracy and robustness of the implicit models with smaller input-output Lipschitz bounds. Code is available at https://github.com/davydovalexander/Non-Euclidean_Mon_Op_Net.

We consider the estimation of treatment effects in settings when multiple treatments are assigned over time and treatments can have a causal effect on future outcomes. We propose an extension of the double/debiased machine learning framework to estimate the dynamic effects of treatments and apply it to a concrete linear Markovian high-dimensional state space model and to general structural nested mean models. Our method allows the use of arbitrary machine learning methods to control for the high dimensional state, subject to a mean square error guarantee, while still allowing parametric estimation and construction of confidence intervals for the dynamic treatment effect parameters of interest. Our method is based on a sequential regression peeling process, which we show can be equivalently interpreted as a Neyman orthogonal moment estimator. This allows us to show root-n asymptotic normality of the estimated causal effects.

Bayesian model averaging, obtained as the expectation of a likelihood function by a posterior distribution, has been widely used for prediction, evaluation of uncertainty, and model selection. Various approaches have been developed to efficiently capture the information in the posterior distribution; one such approach is the optimization of a set of models simultaneously with interaction to ensure the diversity of the individual models in the same way as ensemble learning. A representative approach is particle variational inference (PVI), which uses an ensemble of models as an empirical approximation for the posterior distribution. PVI iteratively updates each model with a repulsion force to ensure the diversity of the optimized models. However, despite its promising performance, a theoretical understanding of this repulsion and its association with the generalization ability remains unclear. In this paper, we tackle this problem in light of PAC-Bayesian analysis. First, we provide a new second-order Jensen inequality, which has the repulsion term based on the loss function. Thanks to the repulsion term, it is tighter than the standard Jensen inequality. Then, we derive a novel generalization error bound and show that it can be reduced by enhancing the diversity of models. Finally, we derive a new PVI that optimizes the generalization error bound directly. Numerical experiments demonstrate that the performance of the proposed PVI compares favorably with existing methods in the experiment.

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is aligning model design with strategies adopted by chemists. Building on this viewpoint, this paper introduces a graph-based approach that capitalizes on the idea that the graph topology of precursor molecules is largely unaltered during a chemical reaction. The model first predicts the set of graph edits transforming the target into incomplete molecules called synthons. Next, the model learns to expand synthons into complete molecules by attaching relevant leaving groups. This decomposition simplifies the architecture, making its predictions more interpretable, and also amenable to manual correction. Our model achieves a top-1 accuracy of 53.7%, outperforming previous template-free and semi-template-based methods.

The recent success of machine learning methods applied to time series collected from Intensive Care Units (ICU) exposes the lack of standardized machine learning benchmarks for developing and comparing such methods. While raw datasets, such as MIMIC-IV or eICU, can be freely accessed on Physionet, the choice of tasks and pre-processing is often chosen ad-hoc for each publication, limiting comparability across publications. In this work, we aim to improve this situation by providing a benchmark covering a large spectrum of ICU-related tasks. Using the HiRID dataset, we define multiple clinically relevant tasks developed in collaboration with clinicians. In addition, we provide a reproducible end-to-end pipeline to construct both data and labels. Finally, we provide an in-depth analysis of current state-of-the-art sequence modeling methods, highlighting some limitations of deep learning approaches for this type of data. With this benchmark, we hope to give the research community the possibility of a fair comparison of their work.

Recent advances in the design of neural network architectures, in particular those specialized in modeling sequences, have provided significant improvements in speech separation performance. In this work, we propose to use a bio-inspired architecture called Fully Recurrent Convolutional Neural Network (FRCNN) to solve the separation task. This model contains bottom-up, top-down and lateral connections to fuse information processed at various time-scales represented by stages. In contrast to the traditional approach updating stages in parallel, we propose to first update the stages one by one in the bottom-up direction, then fuse information from adjacent stages simultaneously and finally fuse information from all stages to the bottom stage together. Experiments showed that this asynchronous updating scheme achieved significantly better results with much fewer parameters than the traditional synchronous updating scheme on speech separation. In addition, the proposed model achieved competitive or better results with high efficiency as compared to other state-of-the-art approaches on two benchmark datasets.

Decision trees have been widely used as classifiers in many machine learning applications thanks to their lightweight and interpretable decision process. This paper introduces Tree in Tree decision graph (TnT), a framework that extends the conventional decision tree to a more generic and powerful directed acyclic graph. TnT constructs decision graphs by recursively growing decision trees inside the internal or leaf nodes instead of greedy training. The time complexity of TnT is linear to the number of nodes in the graph, therefore it can construct decision graphs on large datasets. Compared to decision trees, we show that TnT achieves better classification performance with reduced model size, both as a stand-alone classifier and as a base-estimator in bagging/AdaBoost ensembles. Our proposed model is a novel, more efficient and accurate alternative to the widely-used decision trees.

Predicting the most likely route from a source location to a destination is a core functionality in mapping services. Although the problem has been studied in the literature, two key limitations remain to be addressed. First, our study reveals that a significant portion of the routes recommended by existing methods fail to reach the destination. Second, existing techniques are transductive in nature; hence, they fail to recommend routes if unseen roads are encountered at inference time. In this paper, we address these limitations through an inductive algorithm called NeuroMLR. NeuroMLR learns a generative model from historical trajectories by conditioning on three explanatory factors: the current location, the destination, and real-time traffic conditions. The conditional distributions are learned through a novel combination of Lipschitz embedding with Graph Convolutional Networks (GCN) using historical trajectory data. Through in-depth experiments on real-world datasets, we establish that NeuroMLR imparts significant improvement in accuracy over the state of the art. More importantly, NeuroMLR generalizes dramatically better to unseen data and the recommended routes reach the destination with much higher likelihood than existing techniques.

Bayesian Neural Networks and deep ensembles represent two modern paradigms of uncertainty quantification in deep learning. Yet these approaches struggle to scale mainly due to memory inefficiency, requiring parameter storage several times that of their deterministic counterparts. To address this, we augment each weight matrix with a small inducing weight matrix, projecting the uncertainty quantification into a lower dimensional space. We further extend Matheron’s conditional Gaussian sampling rule to enable fast weight sampling, which enables our inference method to maintain reasonable run-time as compared with ensembles. Importantly, our approach achieves competitive performance to the state-of-the-art in prediction and uncertainty estimation tasks with fully connected neural networks and ResNets, while reducing the parameter size to $\leq 24.3\%$ of that of a single neural network.