NeurIPS 2021 Papers

Detecting out-of-distribution (OOD) data has become a critical component in ensuring the safe deployment of machine learning models in the real world. Existing OOD detection approaches primarily rely on the output or feature space for deriving OOD scores, while largely overlooking information from the gradient space. In this paper, we present GradNorm, a simple and effective approach for detecting OOD inputs by utilizing information extracted from the gradient space. GradNorm directly employs the vector norm of gradients, backpropagated from the KL divergence between the softmax output and a uniform probability distribution. Our key idea is that the magnitude of gradients is higher for in-distribution (ID) data than that for OOD data, making it informative for OOD detection. GradNorm demonstrates superior performance, reducing the average FPR95 by up to 16.33% compared to the previous best method.

This paper identifies a structural property of data distributions that enables deep neural networks to learn hierarchically. We define the ``staircase'' property for functions over the Boolean hypercube, which posits that high-order Fourier coefficients are reachable from lower-order Fourier coefficients along increasing chains. We prove that functions satisfying this property can be learned in polynomial time using layerwise stochastic coordinate descent on regular neural networks -- a class of network architectures and initializations that have homogeneity properties. Our analysis shows that for such staircase functions and neural networks, the gradient-based algorithm learns high-level features by greedily combining lower-level features along the depth of the network. We further back our theoretical results with experiments showing that staircase functions are learnable by more standard ResNet architectures with stochastic gradient descent. Both the theoretical and experimental results support the fact that the staircase property has a role to play in understanding the capabilities of gradient-based learning on regular networks, in contrast to general polynomial-size networks that can emulate any Statistical Query or PAC algorithm, as recently shown.

In nature, symmetry governs regularities, while symmetry breaking brings texture. In artificial neural networks, symmetry has been a central design principle to efficiently capture regularities in the world, but the role of symmetry breaking is not well understood. Here, we develop a theoretical framework to study the "geometry of learning dynamics" in neural networks, and reveal a key mechanism of explicit symmetry breaking behind the efficiency and stability of modern neural networks. To build this understanding, we model the discrete learning dynamics of gradient descent using a continuous-time Lagrangian formulation, in which the learning rule corresponds to the kinetic energy and the loss function corresponds to the potential energy. Then, we identify "kinetic symmetry breaking" (KSB), the condition when the kinetic energy explicitly breaks the symmetry of the potential function. We generalize Noether’s theorem known in physics to take into account KSB and derive the resulting motion of the Noether charge: "Noether's Learning Dynamics" (NLD). Finally, we apply NLD to neural networks with normalization layers and reveal how KSB introduces a mechanism of implicit adaptive optimization, establishing an analogy between learning dynamics induced by normalization layers and RMSProp. Overall, through the lens of Lagrangian mechanics, we have established a theoretical foundation to discover geometric design principles for the learning dynamics of neural networks.

Hypergraphs are important objects to model ternary or higher-order relations of objects, and have a number of applications in analysing many complex datasets occurring in practice. In this work we study a new heat diffusion process in hypergraphs, and employ this process to design a polynomial-time algorithm that approximately finds bipartite components in a hypergraph. We theoretically prove the performance of our proposed algorithm, and compare it against the previous state-of-the-art through extensive experimental analysis on both synthetic and real-world datasets. We find that our new algorithm consistently and significantly outperforms the previous state-of-the-art across a wide range of hypergraphs.

Isaac Gym offers a high-performance learning platform to train policies for a wide variety of robotics tasks entirely on GPU. Both physics simulation and neural network policy training reside on GPU and communicate by directly passing data from physics buffers to PyTorch tensors without ever going through CPU bottlenecks. This leads to blazing fast training times for complex robotics tasks on a single GPU with 2-3 orders of magnitude improvements compared to conventional RL training that uses a CPU-based simulator and GPUs for neural networks. We host the results and videos at https://sites.google.com/view/isaacgym-nvidia and Isaac Gym can be downloaded at https://developer.nvidia.com/isaac-gym. The benchmark and environments are available at https://github.com/NVIDIA-Omniverse/IsaacGymEnvs.

The ability of forecasting future human motion is important for human-machine interaction systems to understand human behaviors and make interaction. In this work, we focus on developing models to predict future human motion from past observed video frames. Motivated by the observation that human motion is closely related to the action being performed, we propose to explore action context to guide motion prediction. Specifically, we construct an action-specific memory bank to store representative motion dynamics for each action category, and design a query-read process to retrieve some motion dynamics from the memory bank. The retrieved dynamics are consistent with the action depicted in the observed video frames and serve as a strong prior knowledge to guide motion prediction. We further formulate an action constraint loss to ensure the global semantic consistency of the predicted motion. Extensive experiments demonstrate the effectiveness of the proposed approach, and we achieve state-of-the-art performance on 3D human motion prediction.

We introduce a new type of programming challenge called programming puzzles, as an objective and comprehensive evaluation of program synthesis, and release an open-source dataset of Python Programming Puzzles (P3). Each puzzle is defined by a short Python program $f$, and the goal is to find an input which makes $f$ return True. The puzzles are objective in that each one is specified entirely by the source code of its verifier $f$, so evaluating $f$ is all that is needed to test a candidate solution. They do not require an answer key or input/output examples, nor do they depend on natural language understanding. The dataset is comprehensive in that it spans problems of a range of difficulties and domains, ranging from trivial string manipulation problems, to classic programming puzzles (e.g., Tower of Hanoi), to interview/competitive-programming problems (e.g., dynamic programming), to longstanding open problems in algorithms and mathematics (e.g., factoring). We develop baseline enumerative program synthesis, GPT-3 and Codex solvers that are capable of solving puzzles---even without access to any reference solutions---by learning from their own past solutions. Codex performs best, solving up to 18% of 397 test problems with a single try and 80% of the problems with 1,000 tries per problem. In a small user study, we find a positive correlation between puzzle-solving performance and coding experience, and between the puzzle difficulty for humans and AI solvers. Therefore, further improvements on P3 could have a significant impact on many program synthesis areas.

Imagine trying to track one particular fruitfly in a swarm of hundreds. Higher biological visual systems have evolved to track moving objects by relying on both their appearance and their motion trajectories. We investigate if state-of-the-art spatiotemporal deep neural networks are capable of the same. For this, we introduce PathTracker, a synthetic visual challenge that asks human observers and machines to track a target object in the midst of identical-looking "distractor" objects. While humans effortlessly learn PathTracker and generalize to systematic variations in task design, deep networks struggle. To address this limitation, we identify and model circuit mechanisms in biological brains that are implicated in tracking objects based on motion cues. When instantiated as a recurrent network, our circuit model learns to solve PathTracker with a robust visual strategy that rivals human performance and explains a significant proportion of their decision-making on the challenge. We also show that the success of this circuit model extends to object tracking in natural videos. Adding it to a transformer-based architecture for object tracking builds tolerance to visual nuisances that affect object appearance, establishing the new state of the art on the large-scale TrackingNet challenge. Our work highlights the importance of understanding human vision to improve computer vision.

Deep ensembles excel in large-scale image classification tasks both in terms of prediction accuracy and calibration. Despite being simple to train, the computation and memory cost of deep ensembles limits their practicability. While some recent works propose to distill an ensemble model into a single model to reduce such costs, there is still a performance gap between the ensemble and distilled models. We propose a simple approach for reducing this gap, i.e., making the distilled performance close to the full ensemble. Our key assumption is that a distilled model should absorb as much function diversity inside the ensemble as possible. We first empirically show that the typical distillation procedure does not effectively transfer such diversity, especially for complex models that achieve near-zero training error. To fix this, we propose a perturbation strategy for distillation that reveals diversity by seeking inputs for which ensemble member outputs disagree. We empirically show that a model distilled with such perturbed samples indeed exhibits enhanced diversity, leading to improved performance.

We propose heavy ball neural ordinary differential equations (HBNODEs), leveraging the continuous limit of the classical momentum accelerated gradient descent, to improve neural ODEs (NODEs) training and inference. HBNODEs have two properties that imply practical advantages over NODEs: (i) The adjoint state of an HBNODE also satisfies an HBNODE, accelerating both forward and backward ODE solvers, thus significantly reducing the number of function evaluations (NFEs) and improving the utility of the trained models. (ii) The spectrum of HBNODEs is well structured, enabling effective learning of long-term dependencies from complex sequential data. We verify the advantages of HBNODEs over NODEs on benchmark tasks, including image classification, learning complex dynamics, and sequential modeling. Our method requires remarkably fewer forward and backward NFEs, is more accurate, and learns long-term dependencies more effectively than the other ODE-based neural network models. Code is available at \url{https://github.com/hedixia/HeavyBallNODE}.

We analyze the complexity of learning directed acyclic graphical models from observational data in general settings without specific distributional assumptions. Our approach is information-theoretic and uses a local Markov boundary search procedure in order to recursively construct ancestral sets in the underlying graphical model. Perhaps surprisingly, we show that for certain graph ensembles, a simple forward greedy search algorithm (i.e. without a backward pruning phase) suffices to learn the Markov boundary of each node. This substantially improves the sample complexity, which we show is at most polynomial in the number of nodes. This is then applied to learn the entire graph under a novel identifiability condition that generalizes existing conditions from the literature. As a matter of independent interest, we establish finite-sample guarantees for the problem of recovering Markov boundaries from data. Moreover, we apply our results to the special case of polytrees, for which the assumptions simplify, and provide explicit conditions under which polytrees are identifiable and learnable in polynomial time. We further illustrate the performance of the algorithm, which is easy to implement, in a simulation study. Our approach is general, works for discrete or continuous distributions without distributional assumptions, and as such sheds light on the minimal assumptions required to efficiently learn the structure of directed graphical models from data.

Generative Adversarial Networks (GANs) produce high-quality images but are challenging to train. They need careful regularization, vast amounts of compute, and expensive hyper-parameter sweeps. We make significant headway on these issues by projecting generated and real samples into a fixed, pretrained feature space. Motivated by the finding that the discriminator cannot fully exploit features from deeper layers of the pretrained model, we propose a more effective strategy that mixes features across channels and resolutions. Our Projected GAN improves image quality, sample efficiency, and convergence speed. It is further compatible with resolutions of up to one Megapixel and advances the state-of-the-art Fréchet Inception Distance (FID) on twenty-two benchmark datasets. Importantly, Projected GANs match the previously lowest FIDs up to 40 times faster, cutting the wall-clock time from 5 days to less than 3 hours given the same computational resources.

Deep learning has enabled algorithms to generate realistic images. However, accurately predicting long video sequences requires understanding long-term dependencies and remains an open challenge. While existing video prediction models succeed at generating sharp images, they tend to fail at accurately predicting far into the future. We introduce the Clockwork VAE (CW-VAE), a video prediction model that leverages a hierarchy of latent sequences, where higher levels tick at slower intervals. We demonstrate the benefits of both hierarchical latents and temporal abstraction on 4 diverse video prediction datasets with sequences of up to 1000 frames, where CW-VAE outperforms top video prediction models. Additionally, we propose a Minecraft benchmark for long-term video prediction. We conduct several experiments to gain insights into CW-VAE and confirm that slower levels learn to represent objects that change more slowly in the video, and faster levels learn to represent faster objects.

We study a bandit version of phase retrieval where the learner chooses actions $(A_t)_{t=1}^n$ in the $d$-dimensional unit ball and the expected reward is $\langle A_t, \theta_\star \rangle^2$ with $\theta_\star \in \mathbb R^d$ an unknown parameter vector. We prove an upper bound on the minimax cumulative regret in this problem of $\smash{\tilde \Theta(d \sqrt{n})}$, which matches known lower bounds up to logarithmic factors and improves on the best known upper bound by a factor of $\smash{\sqrt{d}}$. We also show that the minimax simple regret is $\smash{\tilde \Theta(d / \sqrt{n})}$ and that this is only achievable by an adaptive algorithm. Our analysis shows that an apparently convincing heuristic for guessing lower bounds can be misleading and that uniform bounds on the information ratio for information-directed sampling (Russo and Van Roy, 2014) are not sufficient for optimal regret.

Given a neural network, training data, and a threshold, finding weights for the neural network such that the total error is below the threshold is known to be NP-hard. We determine the algorithmic complexity of this fundamental problem precisely, by showing that it is $\exists\mathbb R$-complete. This means that the problem is equivalent, up to polynomial time reductions, to deciding whether a system of polynomial equations and inequalities with integer coefficients and real unknowns has a solution. If, as widely expected, $\exists\mathbb R$ is strictly larger than NP, our work implies that the problem of training neural networks is not even in NP. Neural networks are usually trained using some variation of backpropagation. The result of this paper gives an explanation why techniques commonly used to solve big instances of NP-complete problems (such as SAT solvers, IP solvers, local search, dynamic programming, etc.) seem to be of no use to this task.

This paper provides a unified view to explain different adversarial attacks and defense methods, i.e. the view of multi-order interactions between input variables of DNNs. Based on the multi-order interaction, we discover that adversarial attacks mainly affect high-order interactions to fool the DNN. Furthermore, we find that the robustness of adversarially trained DNNs comes from category-specific low-order interactions. Our findings provide a potential method to unify adversarial perturbations and robustness, which can explain the existing robustness-boosting methods in a principle way. Besides, our findings also make a revision of previous inaccurate understanding of the shape bias of adversarially learned features. Our code is available online at https://github.com/Jie-Ren/A-Unified-Game-Theoretic-Interpretation-of-Adversarial-Robustness.

This paper introduces the PettingZoo library and the accompanying Agent Environment Cycle (``"AEC") games model. PettingZoo is a library of diverse sets of multi-agent environments with a universal, elegant Python API. PettingZoo was developed with the goal of accelerating research in Multi-Agent Reinforcement Learning (``"MARL"), by making work more interchangeable, accessible and reproducible akin to what OpenAI's Gym library did for single-agent reinforcement learning. PettingZoo's API, while inheriting many features of Gym, is unique amongst MARL APIs in that it's based around the novel AEC games model. We argue, in part through case studies on major problems in popular MARL environments, that the popular game models are poor conceptual models of the games commonly used with MARL, that they promote severe bugs that are hard to detect, and that the AEC games model addresses these problems.

In offline reinforcement learning (offline RL), one of the main challenges is to deal with the distributional shift between the learning policy and the given dataset. To address this problem, recent offline RL methods attempt to introduce conservatism bias to encourage learning in high-confidence areas. Model-free approaches directly encode such bias into policy or value function learning using conservative regularizations or special network structures, but their constrained policy search limits the generalization beyond the offline dataset. Model-based approaches learn forward dynamics models with conservatism quantifications and then generate imaginary trajectories to extend the offline datasets. However, due to limited samples in offline datasets, conservatism quantifications often suffer from overgeneralization in out-of-support regions. The unreliable conservative measures will mislead forward model-based imaginations to undesired areas, leading to overaggressive behaviors. To encourage more conservatism, we propose a novel model-based offline RL framework, called Reverse Offline Model-based Imagination (ROMI). We learn a reverse dynamics model in conjunction with a novel reverse policy, which can generate rollouts leading to the target goal states within the offline dataset. These reverse imaginations provide informed data augmentation for model-free policy learning and enable conservative generalization beyond the offline dataset. ROMI can effectively combine with off-the-shelf model-free algorithms to enable model-based generalization with proper conservatism. Empirical results show that our method can generate more conservative behaviors and achieve state-of-the-art performance on offline RL benchmark tasks.

Despite a large amount of effort in dealing with heavy-tailed error in machine learning, little is known when moments of the error can become non-existential: the random noise $\eta$ satisfies Pr$\left[|\eta| > |y|\right] \le 1/|y|^{\alpha}$ for some $\alpha > 0$. We make the first attempt to actively handle such super heavy-tailed noise in bandit learning problems: We propose a novel robust statistical estimator, mean of medians, which estimates a random variable by computing the empirical mean of a sequence of empirical medians. We then present a generic reductionist algorithmic framework for solving bandit learning problems (including multi-armed and linear bandit problem): the mean of medians estimator can be applied to nearly any bandit learning algorithm as a black-box filtering for its reward signals and obtain similar regret bound as if the reward is sub-Gaussian. We show that the regret bound is near-optimal even with very heavy-tailed noise. We also empirically demonstrate the effectiveness of the proposed algorithm, which further corroborates our theoretical results.