NeurIPS 2021 论文列表

From CNNs to attention mechanisms, encoding inductive biases into neural networks has been a fruitful source of improvement in machine learning. Adding auxiliary losses to the main objective function is a general way of encoding biases that can help networks learn better representations. However, since auxiliary losses are minimized only on training data, they suffer from the same generalization gap as regular task losses. Moreover, by adding a term to the loss function, the model optimizes a different objective than the one we care about. In this work we address both problems: first, we take inspiration from transductive learning and note that after receiving an input but before making a prediction, we can fine-tune our networks on any unsupervised loss. We call this process tailoring, because we customize the model to each input to ensure our prediction satisfies the inductive bias. Second, we formulate meta-tailoring, a nested optimization similar to that in meta-learning, and train our models to perform well on the task objective after adapting them using an unsupervised loss. The advantages of tailoring and meta-tailoring are discussed theoretically and demonstrated empirically on a diverse set of examples.

Finding neural network weights that generalize well from small datasets is difficult. A promising approach is to learn a weight initialization such that a small number of weight changes results in low generalization error. We show that this form of meta-learning can be improved by letting the learning algorithm decide which weights to change, i.e., by learning where to learn. We find that patterned sparsity emerges from this process, with the pattern of sparsity varying on a problem-by-problem basis. This selective sparsity results in better generalization and less interference in a range of few-shot and continual learning problems. Moreover, we find that sparse learning also emerges in a more expressive model where learning rates are meta-learned. Our results shed light on an ongoing debate on whether meta-learning can discover adaptable features and suggest that learning by sparse gradient descent is a powerful inductive bias for meta-learning systems.

Therapeutics machine learning is an emerging field with incredible opportunities for innovation and impact. However, advancement in this field requires the formulation of meaningful tasks and careful curation of datasets. Here, we introduce Therapeutics Data Commons (TDC), the first unifying platform to systematically access and evaluate machine learning across the entire range of therapeutics. To date, TDC includes 66 AI-ready datasets spread across 22 learning tasks and spanning the discovery and development of safe and effective medicines. TDC also provides an ecosystem of tools and community resources, including 33 data functions and diverse types of data splits, 23 strategies for systematic model evaluation, 17 molecule generation oracles, and 29 public leaderboards. All resources are integrated and accessible via an open Python library. We carry out extensive experiments on selected datasets, demonstrating that even the strongest algorithms fall short of solving key therapeutics challenges, including distributional shifts, multi-scale and multi-modal learning, and robust generalization to novel data points. We envision that TDC can facilitate algorithmic advances and considerably accelerate machine-learning model development, validation and transition into biomedical and clinical implementation. TDC is available at https://tdcommons.ai.

We provide several algorithms for constrained optimization of a large class of convex problems, including softmax, $\ell_p$ regression, and logistic regression. Central to our approach is the notion of width reduction, a technique which has proven immensely useful in the context of maximum flow [Christiano et al., STOC'11] and, more recently, $\ell_p$ regression [Adil et al., SODA'19], in terms of improving the iteration complexity from $O(m^{1/2})$ to $\tilde{O}(m^{1/3})$, where $m$ is the number of rows of the design matrix, and where each iteration amounts to a linear system solve. However, a considerable drawback is that these methods require both problem-specific potentials and individually tailored analyses. As our main contribution, we initiate a new direction of study by presenting the first \emph{unified} approach to achieving $m^{1/3}$-type rates. Notably, our method goes beyond these previously considered problems to more broadly capture \emph{quasi-self-concordant} losses, a class which has recently generated much interest and includes the well-studied problem of logistic regression, among others. In order to do so, we develop a unified width reduction method for carefully handling these losses based on a more general set of potentials. Additionally, we directly achieve $m^{1/3}$-type rates in the constrained setting without the need for any explicit acceleration schemes, thus naturally complementing recent work based on a ball-oracle approach [Carmon et al., NeurIPS'20].

High-cardinality categorical features are a major challenge for machine learning methods in general and for deep learning in particular. Existing solutions such as one-hot encoding and entity embeddings can be hard to scale when the cardinality is very high, require much space, are hard to interpret or may overfit the data. A special scenario of interest is that of repeated measures, where the categorical feature is the identity of the individual or object, and each object is measured several times, possibly under different conditions (values of the other features). We propose accounting for high-cardinality categorical features as random effects variables in a regression setting, and consequently adopt the corresponding negative log likelihood loss from the linear mixed models (LMM) statistical literature and integrate it in a deep learning framework. We test our model which we call LMMNN on simulated as well as real datasets with a single categorical feature with high cardinality, using various baseline neural networks architectures such as convolutional networks and LSTM, and various applications in e-commerce, healthcare and computer vision. Our results show that treating high-cardinality categorical features as random effects leads to a significant improvement in prediction performance compared to state of the art alternatives. Potential extensions such as accounting for multiple categorical features and classification settings are discussed. Our code and simulations are available at https://github.com/gsimchoni/lmmnn.

This paper proposes a method to visualize the discrimination power of intermediate-layer visual patterns encoded by a DNN. Specifically, we visualize (1) how the DNN gradually learns regional visual patterns in each intermediate layer during the training process, and (2) the effects of the DNN using non-discriminative patterns in low layers to construct disciminative patterns in middle/high layers through the forward propagation. Based on our visualization method, we can quantify knowledge points (i.e. the number of discriminative visual patterns) learned by the DNN to evaluate the representation capacity of the DNN. Furthermore, this method also provides new insights into signal-processing behaviors of existing deep-learning techniques, such as adversarial attacks and knowledge distillation.

We study data corruption attacks on stochastic multi arm bandit algorithms. Existing attack methodologies assume that the attacker can observe the multi arm bandit algorithm's realized behavior which is in contrast to the adversaries modeled in the robust multi arm bandit algorithms literature. To the best of our knowledge, we develop the first data corruption attack on stochastic multi arm bandit algorithms which works without observing the algorithm's realized behavior. Through this attack, we also discover a sufficient condition for a stochastic multi arm bandit algorithm to be susceptible to adversarial data corruptions. We show that any bandit algorithm that makes decisions just using the empirical mean reward, and the number of times that arm has been pulled in the past can suffer from linear regret under data corruption attacks. We further show that various popular stochastic multi arm bandit algorithms such UCB, $\epsilon$-greedy and Thompson Sampling satisfy this sufficient condition and are thus prone to data corruption attacks. We further analyze the behavior of our attack for these algorithms and show that using only $o(T)$ corruptions, our attack can force these algorithms to select a potentially non-optimal target arm preferred by the attacker for all but $o(T)$ rounds.

Deep learning systems typically suffer from catastrophic forgetting of past knowledge when acquiring new skills continually. In this paper, we emphasize two dilemmas, representation bias and classifier bias in class-incremental learning, and present a simple and novel approach that employs explicit class augmentation (classAug) and implicit semantic augmentation (semanAug) to address the two biases, respectively. On the one hand, we propose to address the representation bias by learning transferable and diverse representations. Specifically, we investigate the feature representations in incremental learning based on spectral analysis and present a simple technique called classAug, to let the model see more classes during training for learning representations transferable across classes. On the other hand, to overcome the classifier bias, semanAug implicitly involves the simultaneous generating of an infinite number of instances of old classes in the deep feature space, which poses tighter constraints to maintain the decision boundary of previously learned classes. Without storing any old samples, our method can perform comparably with representative data replay based approaches.

Communication requires having a common language, a lingua franca, between agents. This language could emerge via a consensus process, but it may require many generations of trial and error. Alternatively, the lingua franca can be given by the environment, where agents ground their language in representations of the observed world. We demonstrate a simple way to ground language in learned representations, which facilitates decentralized multi-agent communication and coordination. We find that a standard representation learning algorithm -- autoencoding -- is sufficient for arriving at a grounded common language. When agents broadcast these representations, they learn to understand and respond to each other's utterances and achieve surprisingly strong task performance across a variety of multi-agent communication environments.

The mutually-exciting Hawkes process (ME-HP) is a natural choice to model reciprocity, which is an important attribute of continuous-time edge (dyadic) data. However, existing ways of implementing the ME-HP for such data are either inflexible, as the exogenous (background) rate functions are typically constant and the endogenous (excitation) rate functions are specified parametrically, or inefficient, as inference usually relies on Markov chain Monte Carlo methods with high computational costs. To address these limitations, we discuss various approaches to model design, and develop three variants of non-parametric point processes for continuous-time edge modelling (CTEM). The resulting models are highly adaptable as they generate intensity functions through sigmoidal Gaussian processes, and so provide greater modelling flexibility than parametric forms. The models are implemented via a fast variational inference method enabled by a novel edge modelling construction. The superior performance of the proposed CTEM models is demonstrated through extensive experimental evaluations on four real-world continuous-time edge data sets.

Hyperspectral imaging offers new perspectives for diverse applications, ranging from the monitoring of the environment using airborne or satellite remote sensing, precision farming, food safety, planetary exploration, or astrophysics. Unfortunately, the spectral diversity of information comes at the expense of various sources of degradation, and the lack of accurate ground-truth "clean" hyperspectral signals acquired on the spot makes restoration tasks challenging. In particular, training deep neural networks for restoration is difficult, in contrast to traditional RGB imaging problems where deep models tend to shine. In this paper, we advocate instead for a hybrid approach based on sparse coding principles that retain the interpretability of classical techniques encoding domain knowledge with handcrafted image priors, while allowing to train model parameters end-to-end without massive amounts of data. We show on various denoising benchmarks that our method is computationally efficient and significantly outperforms the state of the art.

We demonstrate that efficient meta-learning can be achieved via end-to-end training of deep neural networks with memory distributed across layers. The persistent state of this memory assumes the entire burden of guiding task adaptation. Moreover, its distributed nature is instrumental in orchestrating adaptation. Ablation experiments demonstrate that providing relevant feedback to memory units distributed across the depth of the network enables them to guide adaptation throughout the entire network. Our results show that this is a successful strategy for simplifying meta-learning -- often cast as a bi-level optimization problem -- to standard end-to-end training, while outperforming gradient-based, prototype-based, and other memory-based meta-learning strategies. Additionally, our adaptation strategy naturally handles online learning scenarios with a significant delay between observing a sample and its corresponding label -- a setting in which other approaches struggle. Adaptation via distributed memory is effective across a wide range of learning tasks, ranging from classification to online few-shot semantic segmentation.

Query by Example is a well-known information retrieval task in which a document is chosen by the user as the search query and the goal is to retrieve relevant documents from a large collection. However, a document often covers multiple aspects of a topic. To address this scenario we introduce the task of faceted Query by Example in which users can also specify a finer grained aspect in addition to the input query document. We focus on the application of this task in scientific literature search. We envision models which are able to retrieve scientific papers analogous to a query scientific paper along specifically chosen rhetorical structure elements as one solution to this problem. In this work, the rhetorical structure elements, which we refer to as facets, indicate objectives, methods, or results of a scientific paper. We introduce and describe an expert annotated test collection to evaluate models trained to perform this task. Our test collection consists of a diverse set of 50 query documents in English, drawn from computational linguistics and machine learning venues. We carefully follow the annotation guideline used by TREC for depth-k pooling (k = 100 or 250) and the resulting data collection consists of graded relevance scores with high annotation agreement. State of the art models evaluated on our dataset show a significant gap to be closed in further work. Our dataset may be accessed here: https://github.com/iesl/CSFCube

The contrastive pre-training of a recognition model on a large dataset of unlabeled data often boosts the model’s performance on downstream tasks like image classification. However, in domains such as medical imaging, collecting unlabeled data can be challenging and expensive. In this work, we consider the task of medical image segmentation and adapt contrastive learning with meta-label annotations to scenarios where no additional unlabeled data is available. Meta-labels, such as the location of a 2D slice in a 3D MRI scan, often come for free during the acquisition process. We use these meta-labels to pre-train the image encoder, as well as in a semi-supervised learning step that leverages a reduced set of annotated data. A self-paced learning strategy exploiting the weak annotations is proposed to further help the learning process and discriminate useful labels from noise. Results on five medical image segmentation datasets show that our approach: i) highly boosts the performance of a model trained on a few scans, ii) outperforms previous contrastive and semi-supervised approaches, and iii) reaches close to the performance of a model trained on the full data.

Quantile (and, more generally, KL) regret bounds, such as those achieved by NormalHedge (Chaudhuri, Freund, and Hsu 2009) and its variants, relax the goal of competing against the best individual expert to only competing against a majority of experts on adversarial data. More recently, the semi-adversarial paradigm (Bilodeau, Negrea, and Roy 2020) provides an alternative relaxation of adversarial online learning by considering data that may be neither fully adversarial nor stochastic (I.I.D.). We achieve the minimax optimal regret in both paradigms using FTRL with separate, novel, root-logarithmic regularizers, both of which can be interpreted as yielding variants of NormalHedge. We extend existing KL regret upper bounds, which hold uniformly over target distributions, to possibly uncountable expert classes with arbitrary priors; provide the first full-information lower bounds for quantile regret on finite expert classes (which are tight); and provide an adaptively minimax optimal algorithm for the semi-adversarial paradigm that adapts to the true, unknown constraint faster, leading to uniformly improved regret bounds over existing methods.

Advancements in ultra-low-power tiny machine learning (TinyML) systems promise to unlock an entirely new class of smart applications. However, continued progress is limited by the lack of a widely accepted and easily reproducible benchmark for these systems. To meet this need, we present MLPerf Tiny, the first industry-standard benchmark suite for ultra-low-power tiny machine learning systems. The benchmark suite is the collaborative effort of more than 50 organizations from industry and academia and reflects the needs of the community. MLPerf Tiny measures the accuracy, latency, and energy of machine learning inference to properly evaluate the tradeoffs between systems. Additionally, MLPerf Tiny implements a modular design that enables benchmark submitters to show the benefits of their product, regardless of where it falls on the ML deployment stack, in a fair and reproducible manner. The suite features four benchmarks: keyword spotting, visual wake words, image classification, and anomaly detection.

In this paper, we examine the convergence rate of a wide range of regularized methods for learning in games. To that end, we propose a unified algorithmic template that we call “follow the generalized leader” (FTGL), and which includes as special cases the canonical “follow the regularized leader” algorithm, its optimistic variants, extra-gradient schemes, and many others. The proposed framework is also sufficiently flexible to account for several different feedback models – from full information to bandit feedback. In this general setting, we show that FTGL algorithms converge locally to strict Nash equilibria at a rate which does not depend on the level of uncertainty faced by the players, but only on the geometry of the regularizer near the equilibrium. In particular, we show that algorithms based on entropic regularization – like the exponential weights algorithm – enjoy a linear convergence rate, while Euclidean projection methods converge to equilibrium in a finite number of iterations, even with bandit feedback.

One of the reasons why it is difficult for the brain to perform backpropagation (BP) is the weight transport problem, which argues forward and feedback neurons cannot share the same synaptic weights during learning in biological neural networks. Recently proposed algorithms address the weight transport problem while providing good performance similar to BP in large-scale networks. However, they require bidirectional connections between the forward and feedback neurons to train their weights, which is observed to be rare in the biological brain. In this work, we propose an Activation Sharing algorithm that removes the need for bidirectional connections between the two types of neurons. In this algorithm, hidden layer outputs (activations) are shared across multiple layers during weight updates. By applying this learning rule to both forward and feedback networks, we solve the weight transport problem without the constraint of bidirectional connections, also achieving good performance even on deep convolutional neural networks for various datasets. In addition, our algorithm could significantly reduce memory access overhead when implemented in hardware.

When engineers train deep learning models, they are very much "flying blind". Commonly used methods for real-time training diagnostics, such as monitoring the train/test loss, are limited. Assessing a network's training process solely through these performance indicators is akin to debugging software without access to internal states through a debugger. To address this, we present Cockpit, a collection of instruments that enable a closer look into the inner workings of a learning machine, and a more informative and meaningful status report for practitioners. It facilitates the identification of learning phases and failure modes, like ill-chosen hyperparameters. These instruments leverage novel higher-order information about the gradient distribution and curvature, which has only recently become efficiently accessible. We believe that such a debugging tool, which we open-source for PyTorch, is a valuable help in troubleshooting the training process. By revealing new insights, it also more generally contributes to explainability and interpretability of deep nets.