NeurIPS 2020 Papers

It is notoriously difficult to control the behavior of artificial neural networks such as generative neural language models. We recast the problem of controlling natural language generation as that of learning to interface with a pretrained language model, just as Application Programming Interfaces (APIs) control the behavior of programs by altering hyperparameters. In this new paradigm, a specialized neural network (called a Neural Programming Interface or NPI) learns to interface with a pretrained language model by manipulating the hidden activations of the pretrained model to produce desired outputs. Importantly, no permanent changes are made to the weights of the original model, allowing us to re-purpose pretrained models for new tasks without overwriting any aspect of the language model. We also contribute a new data set construction algorithm and GAN-inspired loss function that allows us to train NPI models to control outputs of autoregressive transformers. In experiments against other state-of-the-art approaches, we demonstrate the efficacy of our methods using OpenAI’s GPT-2 model, successfully controlling noun selection, topic aversion, offensive speech filtering, and other aspects of language while largely maintaining the controlled model's fluency under deterministic settings.

We study the black-box attacks on graph neural networks (GNNs) under a novel and realistic constraint: attackers have access to only a subset of nodes in the network, and they can only attack a small number of them. A node selection step is essential under this setup. We demonstrate that the structural inductive biases of GNN models can be an effective source for this type of attacks. Specifically, by exploiting the connection between the backward propagation of GNNs and random walks, we show that the common gradient-based white-box attacks can be generalized to the black-box setting via the connection between the gradient and an importance score similar to PageRank. In practice, we find attacks based on this importance score indeed increase the classification loss by a large margin, but they fail to significantly increase the mis-classification rate. Our theoretical and empirical analyses suggest that there is a discrepancy between the loss and mis-classification rate, as the latter presents a diminishing-return pattern when the number of attacked nodes increases. Therefore, we propose a greedy procedure to correct the importance score that takes into account of the diminishing-return pattern. Experimental results show that the proposed procedure can significantly increase the mis-classification rate of common GNNs on real-world data without access to model parameters nor predictions.

Among existing uncertainty estimation approaches, Dirichlet Prior Network (DPN) distinctly models different predictive uncertainty types. However, for in-domain examples with high data uncertainties among multiple classes, even a DPN model often produces indistinguishable representations from the out-of-distribution (OOD) examples, compromising their OOD detection performance. We address this shortcoming by proposing a novel loss function for DPN to maximize the representation gap between in-domain and OOD examples. Experimental results demonstrate that our proposed approach consistently improves OOD detection performance.

Convolution is one of the most essential components of modern architectures used in computer vision. As machine learning moves towards reducing the expert bias and learning it from data, a natural next step seems to be learning convolution-like structures from scratch. This, however, has proven elusive. For example, current state-of-the-art architecture search algorithms use convolution as one of the existing modules rather than learning it from data. In an attempt to understand the inductive bias that gives rise to convolutions, we investigate minimum description length as a guiding principle and show that in some settings, it can indeed be indicative of the performance of architectures. To find architectures with small description length, we propose beta-LASSO, a simple variant of LASSO algorithm that, when applied on fully-connected networks for image classification tasks, learns architectures with local connections and achieves state-of-the-art accuracies for training fully-connected networks on CIFAR-10 (84.50%), CIFAR-100 (57.76%) and SVHN (93.84%) bridging the gap between fully-connected and convolutional networks.

Recently generating natural language explanations has shown very promising results in not only offering interpretable explanations but also providing additional information and supervision for prediction. However, existing approaches usually require a large set of human annotated explanations for training while collecting a large set of explanations is not only time consuming but also expensive. In this paper, we develop a general framework for interpretable natural language understanding that requires only a small set of human annotated explanations for training. Our framework treats natural language explanations as latent variables that model the underlying reasoning process of a neural model. We develop a variational EM framework for optimization where an explanation generation module and an explanation-augmented prediction module are alternatively optimized and mutually enhance each other. Moreover, we further propose an explanation-based self-training method under this framework for semi-supervised learning. It alternates between assigning pseudo-labels to unlabeled data and generating new explanations to iteratively improve each other. Experiments on two natural language understanding tasks demonstrate that our framework can not only make effective predictions in both supervised and semi-supervised settings, but is also able to generate good natural language explanations.

Graph neural networks (GNNs), which learn the representation of a node by aggregating its neighbors, have become an effective computational tool in downstream applications. Over-smoothing is one of the key issues which limit the performance of GNNs as the number of layers increases. It is because the stacked aggregators would make node representations converge to indistinguishable vectors. Several attempts have been made to tackle the issue by bringing linked node pairs close and unlinked pairs distinct. However, they often ignore the intrinsic community structures and would result in sub-optimal performance. The representations of nodes within the same community/class need be similar to facilitate the classification, while different classes are expected to be separated in embedding space. To bridge the gap, we introduce two over-smoothing metrics and a novel technique, i.e., differentiable group normalization (DGN). It normalizes nodes within the same group independently to increase their smoothness, and separates node distributions among different groups to significantly alleviate the over-smoothing issue. Experiments on real-world datasets demonstrate that DGN makes GNN models more robust to over-smoothing and achieves better performance with deeper GNNs.

Many recent breakthroughs in deep learning were achieved by training increasingly larger models on massive datasets. However, training such models can be prohibitively expensive. For instance, the cluster used to train GPT-3 costs over $250 million. As a result, most researchers cannot afford to train state of the art models and contribute to their development. Hypothetically, a researcher could crowdsource the training of large neural networks with thousands of regular PCs provided by volunteers. The raw computing power of a hundred thousand $2500 desktops dwarfs that of a $250M server pod, but one cannot utilize that power efficiently with conventional distributed training methods. In this work, we propose Learning@home: a novel neural network training paradigm designed to handle large amounts of poorly connected participants. We analyze the performance, reliability, and architectural constraints of this paradigm and compare it against existing distributed training techniques.

Random forests have been one of the successful ensemble algorithms in machine learning. The basic idea is to construct a large number of random trees individually and make prediction based on an average of their predictions. The great successes have attracted much attention on the consistency of random forests, mostly focusing on regression. This work takes one step towards convergence rates of random forests for classification. We present the first finite-sample rate O(n^{-1/(8d+2)}) on the convergence of pure random forests for classification, which can be improved to be of O(n^{-1/(3.87d+2)}) by considering the midpoint splitting mechanism. We introduce another variant of random forests, which follow Breiman's original random forests but with different mechanisms on splitting dimensions and positions. We get a convergence rate O(n^{-{1}/(d+2)}(\ln n)^{{1}/(d+2)}) for the variant of random forests, which reaches the minimax rate, except for a factor (\ln n)^{{1}/(d+2)}, of the optimal plug-in classifier under the L-Lipschitz assumption. We achieve tighter convergence rate O(\sqrt{\ln n/n}) under proper assumptions over structural data.

Adaptive gradient methods such as AdaGrad, RMSprop and Adam have been optimizers of choice for deep learning due to their fast training speed. However, it was recently observed that their generalization performance is often worse than that of SGD for over-parameterized neural networks. While new algorithms such as AdaBound, SWAT, and Padam were proposed to improve the situation, the provided analyses are only committed to optimization bounds for the training objective, leaving critical generalization capacity unexplored. To close this gap, we propose \textit{\textbf{S}table \textbf{A}daptive \textbf{G}radient \textbf{D}escent} (\textsc{SAGD}) for nonconvex optimization which leverages differential privacy to boost the generalization performance of adaptive gradient methods. Theoretical analyses show that \textsc{SAGD} has high-probability convergence to a population stationary point. We further conduct experiments on various popular deep learning tasks and models. Experimental results illustrate that \textsc{SAGD} is empirically competitive and often better than baselines.

Imitation learning (IL) aims to mimic the behavior of an expert policy in a sequential decision-making problem given only demonstrations. In this paper, we focus on understanding the minimax statistical limits of IL in episodic Markov Decision Processes (MDPs). We first consider the setting where the learner is provided a dataset of $N$ expert trajectories ahead of time, and cannot interact with the MDP. Here, we show that the policy which mimics the expert whenever possible is in expectation $\lesssim \frac{|\mathcal{S}| H^2 \log (N)}{N}$ suboptimal compared to the value of the expert, even when the expert plays a stochastic policy. Here $\mathcal{S}$ is the state space and $H$ is the length of the episode. Furthermore, we establish a suboptimality lower bound of $\gtrsim |\mathcal{S}| H^2 / N$ which applies even if the expert is constrained to be deterministic, or if the learner is allowed to actively query the expert at visited states while interacting with the MDP for $N$ episodes. To our knowledge, this is the first algorithm with suboptimality having no dependence on the number of actions, under no additional assumptions. We then propose a novel algorithm based on minimum-distance functionals in the setting where the transition model is given and the expert is deterministic. The algorithm is suboptimal by $\lesssim |\mathcal{S}| H^{3/2} / N$, matching our lower bound up to a $\sqrt{H}$ factor, and breaks the $\mathcal{O}(H^2)$ error compounding barrier of IL.

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of substances ranging from biomolecules to ubiquitous materials. Substantial computational resources are invested in Monte Carlo and Molecular Dynamics methods to generate diverse and representative conformer sets for medium to large molecules, which are yet intractable to chemoinformatic conformer search methods. We present TorsionNet, an efficient sequential conformer search technique based on reinforcement learning under the rigid rotor approximation. The model is trained via curriculum learning, whose theoretical benefit is explored in detail, to maximize a novel metric grounded in thermodynamics called the Gibbs Score. Our experimental results show that TorsionNet outperforms the highest-scoring chemoinformatics method by 4x on large branched alkanes, and by several orders of magnitude on the previously unexplored biopolymer lignin, with applications in renewable energy. TorsionNet also outperforms the far more exhaustive but computationally intensive Self-Guided Molecular Dynamics sampling method.

We introduce a simple (one line of code) modification to the Generative Adversarial Network (GAN) training algorithm that materially improves results with no increase in computational cost. When updating the generator parameters, we simply zero out the gradient contributions from the elements of the batch that the critic scores as

Sparse neural networks are becoming increasingly important as the field seeks to improve the performance of existing models by scaling them up, while simultaneously trying to reduce power consumption and computational footprint. Unfortunately, most existing methods for inducing performant sparse models still entail the instantiation of dense parameters, or dense gradients in the backward-pass, during training. For very large models this requirement can be prohibitive. In this work we propose Top-KAST, a method that preserves constant sparsity throughout training (in both the forward and backward-passes). We demonstrate the efficacy of our approach by showing that it performs comparably to or better than previous works when training models on the established ImageNet benchmark, whilst fully maintaining sparsity. In addition to our ImageNet results, we also demonstrate our approach in the domain of language modeling where the current best performing architectures tend to have tens of billions of parameters and scaling up does not yet seem to have saturated performance. Sparse versions of these architectures can be run with significantly fewer resources, making them more widely accessible and applicable. Furthermore, in addition to being effective, our approach is straightforward and can easily be implemented in a wide range of existing machine learning frameworks with only a few additional lines of code. We therefore hope that our contribution will help enable the broader community to explore the potential held by massive models, without incurring massive computational cost.

Efficient on-device learning requires a small memory footprint at training time to fit the tight memory constraint. Existing work solves this problem by reducing the number of trainable parameters. However, this doesn't directly translate to memory saving since the major bottleneck is the activations, not parameters. In this work, we present Tiny-Transfer-Learning (TinyTL) for memory-efficient on-device learning. TinyTL freezes the weights while only learns the memory-efficient bias modules, thus no need to store the intermediate activations. To maintain the adaptation capacity, we introduce a new memory-efficient bias module, the lite residual module, to refine the feature extractor by learning small residual feature maps adding only 3.8% memory overhead. Extensive experiments show that TinyTL significantly saves the memory (up to 6.5x) with little accuracy loss compared to fine-tuning the full network. Compared to fine-tuning the last layer, TinyTL provides significant accuracy improvements (up to 33.8%) with little memory overhead. Furthermore, combined with feature extractor adaptation, TinyTL provides 7.5-12.9x memory saving without sacrificing accuracy compared to fine-tuning the full Inception-V3. Code is released at https://github.com/mit-han-lab/tinyML/tree/master/tinyTL.

Real-world timeseries have complex underlying temporal dynamics and the detection of anomalies is challenging. In this paper, we propose the Temporal Hierarchical One-Class (THOC) network, a temporal one-class classification model for timeseries anomaly detection. It captures temporal dynamics in multiple scales by using a dilated recurrent neural network with skip connections. Using multiple hyperspheres obtained with a hierarchical clustering process, a one-class objective called Multiscale Vector Data Description is defined. This allows the temporal dynamics to be well captured by a set of multi-resolution temporal clusters. To further facilitate representation learning, the hypersphere centers are encouraged to be orthogonal to each other, and a self-supervision task in the temporal domain is added. The whole model can be trained end-to-end. Extensive empirical studies on various real-world timeseries demonstrate that the proposed THOC network outperforms recent strong deep learning baselines on timeseries anomaly detection.

Time-reversal symmetry, which requires that the dynamics of a system should not change with the reversal of time axis, is a fundamental property that frequently holds in classical and quantum mechanics. In this paper, we propose a novel loss function that measures how well our ordinary differential equation (ODE) networks comply with this time-reversal symmetry; it is formally defined by the discrepancy in the time evolutions of ODE networks between forward and backward dynamics. Then, we design a new framework, which we name as Time-Reversal Symmetric ODE Networks (TRS-ODENs), that can learn the dynamics of physical systems more sample-efficiently by learning with the proposed loss function. We evaluate TRS-ODENs on several classical dynamics, and find they can learn the desired time evolution from observed noisy and complex trajectories. We also show that, even for systems that do not possess the full time-reversal symmetry, TRS-ODENs can achieve better predictive performances over baselines.

We study the question of obtaining last-iterate convergence rates for no-regret learning algorithms in multi-player games. We show that the optimistic gradient (OG) algorithm with a constant step-size, which is no-regret, achieves a last-iterate rate of O(1/√T) with respect to the gap function in smooth monotone games. This result addresses a question of Mertikopoulos & Zhou (2018), who asked whether extra-gradient approaches (such as OG) can be applied to achieve improved guarantees in the multi-agent learning setting. The proof of our upper bound uses a new technique centered around an adaptive choice of potential function at each iteration. We also show that the O(1/√T) rate is tight for all p-SCLI algorithms, which includes OG as a special case. As a byproduct of our lower bound analysis we additionally present a proof of a conjecture of Arjevani et al. (2015) which is more direct than previous approaches.

In the context of statistical supervised learning, the noiseless linear model assumes that there exists a deterministic linear relation $Y = \langle \theta_*, \Phi(U) \rangle$ between the random output $Y$ and the random feature vector $\Phi(U)$, a potentially non-linear transformation of the inputs~$U$. We analyze the convergence of single-pass, fixed step-size stochastic gradient descent on the least-square risk under this model. The convergence of the iterates to the optimum $\theta_*$ and the decay of the generalization error follow polynomial convergence rates with exponents that both depend on the regularities of the optimum $\theta_*$ and of the feature vectors $\Phi(U)$. We interpret our result in the reproducing kernel Hilbert space framework. As a special case, we analyze an online algorithm for estimating a real function on the unit hypercube from the noiseless observation of its value at randomly sampled points; the convergence depends on the Sobolev smoothness of the function and of a chosen kernel. Finally, we apply our analysis beyond the supervised learning setting to obtain convergence rates for the averaging process (a.k.a. gossip algorithm) on a graph depending on its spectral dimension.

L1 regularization has been broadly employed to pursue model sparsity. Despite the non-smoothness, people have developed efficient algorithms by leveraging the sparsity and convexity of the problems. In this paper, we propose a novel active incremental approach to further improve the efficiency of the solvers. We show that our method performs well even when the existing methods fail due to the low sparseness or high solution accuracy request. Theoretical analysis and experimental results on synthetic and real-world data sets validate the advantages of the method.