OpenRaiser/Intern-Atlas huggingface dataset:
Second-Order Neural ODE Optimizer
Venue: Conference NeurIPS 2021
Year: 2021

We propose a novel second-order optimization framework for training the emerging deep continuous-time models, specifically the Neural Ordinary Differential Equations (Neural ODEs). Since their training already involves expensive gradient computation by solving a backward ODE, deriving efficient second-order methods becomes highly nontrivial. Nevertheless, inspired by the recent Optimal Control (OC) interpretation of training deep networks, we show that a specific continuous-time OC methodology, called Differential Programming, can be adopted to derive backward ODEs for higher-order derivatives at the same O(1) memory cost. We further explore a low-rank representation of the second-order derivatives and show that it leads to efficient preconditioned updates with the aid of Kronecker-based factorization. The resulting method -- named SNOpt -- converges much faster than first-order baselines in wall-clock time, and the improvement remains consistent across various applications, e.g. image classification, generative flow, and time-series prediction. Our framework also enables direct architecture optimization, such as the integration time of Neural ODEs, with second-order feedback policies, strengthening the OC perspective as a principled tool of analyzing optimization in deep learning. Our code is available at https://github.com/ghliu/snopt.
Graph Neural Networks with Local Graph  Parameters
Venue: Conference NeurIPS 2021
Year: 2021

Various recent proposals increase the distinguishing power of Graph Neural Networks GNNs by propagating features between $k$-tuples of vertices. The distinguishing power of these "higher-order'' GNNs is known to be bounded by the $k$-dimensional Weisfeiler-Leman (WL) test, yet their $\mathcal O(n^k)$ memory requirements limit their applicability. Other proposals infuse GNNs with local higher-order graph structural information from the start, hereby inheriting the desirable $\mathcal O(n)$ memory requirement from GNNs at the cost of a one-time, possibly non-linear, preprocessing step. We propose local graph parameter enabled GNNs as a framework for studying the latter kind of approaches and precisely characterize their distinguishing power, in terms of a variant of the WL test, and in terms of the graph structural properties that they can take into account. Local graph parameters can be added to any GNN architecture, and are cheap to compute. In terms of expressive power, our proposal lies in the middle of GNNs and their higher-order counterparts. Further, we propose several techniques to aide in choosing the right local graph parameters. Our results connect GNNs with deep results in finite model theory and finite variable logics. Our experimental evaluation shows that adding local graph parameters often has a positive effect for a variety of GNNs, datasets and graph learning tasks.
Dense Unsupervised Learning for Video Segmentation
Venue: Conference NeurIPS 2021
Year: 2021

We present a novel approach to unsupervised learning for video object segmentation (VOS). Unlike previous work, our formulation allows to learn dense feature representations directly in a fully convolutional regime. We rely on uniform grid sampling to extract a set of anchors and train our model to disambiguate between them on both inter- and intra-video levels. However, a naive scheme to train such a model results in a degenerate solution. We propose to prevent this with a simple regularisation scheme, accommodating the equivariance property of the segmentation task to similarity transformations. Our training objective admits efficient implementation and exhibits fast training convergence. On established VOS benchmarks, our approach exceeds the segmentation accuracy of previous work despite using significantly less training data and compute power.
Dual-stream Network for Visual Recognition
Venue: Conference NeurIPS 2021
Year: 2021

Transformers with remarkable global representation capacities achieve competitive results for visual tasks, but fail to consider high-level local pattern information in input images. In this paper, we present a generic Dual-stream Network (DS-Net) to fully explore the representation capacity of local and global pattern features for image classification. Our DS-Net can simultaneously calculate fine-grained and integrated features and efficiently fuse them. Specifically, we propose an Intra-scale Propagation module to process two different resolutions in each block and an Inter-Scale Alignment module to perform information interaction across features at dual scales. Besides, we also design a Dual-stream FPN (DS-FPN) to further enhance contextual information for downstream dense predictions. Without bells and whistles, the proposed DS-Net outperforms DeiT-Small by 2.4% in terms of top-1 accuracy on ImageNet-1k and achieves state-of-the-art performance over other Vision Transformers and ResNets. For object detection and instance segmentation, DS-Net-Small respectively outperforms ResNet-50 by 6.4% and 5.5% in terms of mAP on MSCOCO 2017, and surpasses the previous state-of-the-art scheme, which significantly demonstrates its potential to be a general backbone in vision tasks. The code will be released soon.
Estimating High Order Gradients of the Data Distribution by Denoising
Venue: Conference NeurIPS 2021
Year: 2021

The first order derivative of a data density can be estimated efficiently by denoising score matching, and has become an important component in many applications, such as image generation and audio synthesis. Higher order derivatives provide additional local information about the data distribution and enable new applications. Although they can be estimated via automatic differentiation of a learned density model, this can amplify estimation errors and is expensive in high dimensional settings. To overcome these limitations, we propose a method to directly estimate high order derivatives (scores) of a data density from samples. We first show that denoising score matching can be interpreted as a particular case of Tweedie's formula. By leveraging Tweedie's formula on higher order moments, we generalize denoising score matching to estimate higher order derivatives. We demonstrate empirically that models trained with the proposed method can approximate second order derivatives more efficiently and accurately than via automatic differentiation. We show that our models can be used to quantify uncertainty in denoising and to improve the mixing speed of Langevin dynamics via Ozaki discretization for sampling synthetic data and natural images.
Machine versus Human Attention in Deep Reinforcement Learning Tasks
Venue: Conference NeurIPS 2021
Year: 2021

Deep reinforcement learning (RL) algorithms are powerful tools for solving visuomotor decision tasks. However, the trained models are often difficult to interpret, because they are represented as end-to-end deep neural networks. In this paper, we shed light on the inner workings of such trained models by analyzing the pixels that they attend to during task execution, and comparing them with the pixels attended to by humans executing the same tasks. To this end, we investigate the following two questions that, to the best of our knowledge, have not been previously studied. 1) How similar are the visual representations learned by RL agents and humans when performing the same task? and, 2) How do similarities and differences in these learned representations explain RL agents' performance on these tasks? Specifically, we compare the saliency maps of RL agents against visual attention models of human experts when learning to play Atari games. Further, we analyze how hyperparameters of the deep RL algorithm affect the learned representations and saliency maps of the trained agents. The insights provided have the potential to inform novel algorithms for closing the performance gap between human experts and RL agents.
Consistent Estimation for PCA and Sparse Regression with Oblivious Outliers
Venue: Conference NeurIPS 2021
Year: 2021

We develop machinery to design efficiently computable and consistent estimators, achieving estimation error approaching zero as the number of observations grows, when facing an oblivious adversary that may corrupt responses in all but an $α$ fraction of the samples. As concrete examples, we investigate two problems: sparse regression and principal component analysis (PCA). For sparse regression, we achieve consistency for optimal sample size $n\gtrsim (k\log d)/α^2$ and optimal error rate $O(\sqrt{(k\log d)/(n\cdot α^2)})$ where $n$ is the number of observations, $d$ is the number of dimensions and $k$ is the sparsity of the parameter vector, allowing the fraction of inliers to be inverse-polynomial in the number of samples. Prior to this work, no estimator was known to be consistent when the fraction of inliers $α$ is $o(1/\log \log n)$, even for (non-spherical) Gaussian design matrices. Results holding under weak design assumptions and in the presence of such general noise have only been shown in dense setting (i.e., general linear regression) very recently by d'Orsi et al. [dNS21]. In the context of PCA, we attain optimal error guarantees under broad spikiness assumptions on the parameter matrix (usually used in matrix completion). Previous works could obtain non-trivial guarantees only under the assumptions that the measurement noise corresponding to the inliers is polynomially small in $n$ (e.g., Gaussian with variance $1/n^2$). To devise our estimators, we equip the Huber loss with non-smooth regularizers such as the $\ell_1$ norm or the nuclear norm, and extend d'Orsi et al.'s approach [dNS21] in a novel way to analyze the loss function. Our machinery appears to be easily applicable to a wide range of estimation problems.
Batch Multi-Fidelity Bayesian Optimization with  Deep Auto-Regressive Networks
Venue: Conference NeurIPS 2021
Year: 2021

Bayesian optimization (BO) is a powerful approach for optimizing black-box, expensive-to-evaluate functions. To enable a flexible trade-off between the cost and accuracy, many applications allow the function to be evaluated at different fidelities. In order to reduce the optimization cost while maximizing the benefit-cost ratio, in this paper, we propose Batch Multi-fidelity Bayesian Optimization with Deep Auto-Regressive Networks (BMBO-DARN). We use a set of Bayesian neural networks to construct a fully auto-regressive model, which is expressive enough to capture strong yet complex relationships across all the fidelities, so as to improve the surrogate learning and optimization performance. Furthermore, to enhance the quality and diversity of queries, we develop a simple yet efficient batch querying method, without any combinatorial search over the fidelities. We propose a batch acquisition function based on Max-value Entropy Search (MES) principle, which penalizes highly correlated queries and encourages diversity. We use posterior samples and moment matching to fulfill efficient computation of the acquisition function and conduct alternating optimization over every fidelity-input pair, which guarantees an improvement at each step. We demonstrate the advantage of our approach on four real-world hyperparameter optimization applications.
Mastering Atari Games with Limited Data
Venue: Conference NeurIPS 2021
Year: 2021

Reinforcement learning has achieved great success in many applications. However, sample efficiency remains a key challenge, with prominent methods requiring millions (or even billions) of environment steps to train. Recently, there has been significant progress in sample efficient image-based RL algorithms; however, consistent human-level performance on the Atari game benchmark remains an elusive goal. We propose a sample efficient model-based visual RL algorithm built on MuZero, which we name EfficientZero. Our method achieves 194.3% mean human performance and 109.0% median performance on the Atari 100k benchmark with only two hours of real-time game experience and outperforms the state SAC in some tasks on the DMControl 100k benchmark. This is the first time an algorithm achieves super-human performance on Atari games with such little data. EfficientZero's performance is also close to DQN's performance at 200 million frames while we consume 500 times less data. EfficientZero's low sample complexity and high performance can bring RL closer to real-world applicability. We implement our algorithm in an easy-to-understand manner and it is available at https://github.com/YeWR/EfficientZero. We hope it will accelerate the research of MCTS-based RL algorithms in the wider community.
Dealing With Misspecification In Fixed-Confidence Linear Top-m Identification
Venue: Conference NeurIPS 2021
Year: 2021

We study the problem of the identification of m arms with largest means under a fixed error rate $δ$ (fixed-confidence Top-m identification), for misspecified linear bandit models. This problem is motivated by practical applications, especially in medicine and recommendation systems, where linear models are popular due to their simplicity and the existence of efficient algorithms, but in which data inevitably deviates from linearity. In this work, we first derive a tractable lower bound on the sample complexity of any $δ$-correct algorithm for the general Top-m identification problem. We show that knowing the scale of the deviation from linearity is necessary to exploit the structure of the problem. We then describe the first algorithm for this setting, which is both practical and adapts to the amount of misspecification. We derive an upper bound to its sample complexity which confirms this adaptivity and that matches the lower bound when $δ$ $\rightarrow$ 0. Finally, we evaluate our algorithm on both synthetic and real-world data, showing competitive performance with respect to existing baselines.
Why Generalization in RL is Difficult: Epistemic POMDPs and Implicit Partial Observability
Venue: Conference NeurIPS 2021
Year: 2021

Generalization is a central challenge for the deployment of reinforcement learning (RL) systems in the real world. In this paper, we show that the sequential structure of the RL problem necessitates new approaches to generalization beyond the well-studied techniques used in supervised learning. While supervised learning methods can generalize effectively without explicitly accounting for epistemic uncertainty, we show that, perhaps surprisingly, this is not the case in RL. We show that generalization to unseen test conditions from a limited number of training conditions induces implicit partial observability, effectively turning even fully-observed MDPs into POMDPs. Informed by this observation, we recast the problem of generalization in RL as solving the induced partially observed Markov decision process, which we call the epistemic POMDP. We demonstrate the failure modes of algorithms that do not appropriately handle this partial observability, and suggest a simple ensemble-based technique for approximately solving the partially observed problem. Empirically, we demonstrate that our simple algorithm derived from the epistemic POMDP achieves significant gains in generalization over current methods on the Procgen benchmark suite.
Learning Frequency Domain Approximation for Binary Neural Networks
Venue: Conference NeurIPS 2021
Year: 2021

Binary neural networks (BNNs) represent original full-precision weights and activations into 1-bit with sign function. Since the gradient of the conventional sign function is almost zero everywhere which cannot be used for back-propagation, several attempts have been proposed to alleviate the optimization difficulty by using approximate gradient. However, those approximations corrupt the main direction of factual gradient. To this end, we propose to estimate the gradient of sign function in the Fourier frequency domain using the combination of sine functions for training BNNs, namely frequency domain approximation (FDA). The proposed approach does not affect the low-frequency information of the original sign function which occupies most of the overall energy, and high-frequency coefficients will be ignored to avoid the huge computational overhead. In addition, we embed a noise adaptation module into the training phase to compensate the approximation error. The experiments on several benchmark datasets and neural architectures illustrate that the binary network learned using our method achieves the state-of-the-art accuracy. Code will be available at \textit{https://gitee.com/mindspore/models/tree/master/research/cv/FDA-BNN}.
Optimal Best-Arm Identification Methods for Tail-Risk Measures
Venue: Conference NeurIPS 2021
Year: 2021

Conditional value-at-risk (CVaR) and value-at-risk (VaR) are popular tail-risk measures in finance and insurance industries as well as in highly reliable, safety-critical uncertain environments where often the underlying probability distributions are heavy-tailed. We use the multi-armed bandit best-arm identification framework and consider the problem of identifying the arm from amongst finitely many that has the smallest CVaR, VaR, or weighted sum of CVaR and mean. The latter captures the risk-return trade-off common in finance. Our main contribution is an optimal $δ$-correct algorithm that acts on general arms, including heavy-tailed distributions, and matches the lower bound on the expected number of samples needed, asymptotically (as $δ$ approaches $0$). The algorithm requires solving a non-convex optimization problem in the space of probability measures, that requires delicate analysis. En-route, we develop new non-asymptotic empirical likelihood-based concentration inequalities for tail-risk measures which are tighter than those for popular truncation-based empirical estimators.
Learning with Holographic Reduced Representations
Venue: Conference NeurIPS 2021
Year: 2021

Holographic Reduced Representations (HRR) are a method for performing symbolic AI on top of real-valued vectors by associating each vector with an abstract concept, and providing mathematical operations to manipulate vectors as if they were classic symbolic objects. This method has seen little use outside of older symbolic AI work and cognitive science. Our goal is to revisit this approach to understand if it is viable for enabling a hybrid neural-symbolic approach to learning as a differentiable component of a deep learning architecture. HRRs today are not effective in a differentiable solution due to numerical instability, a problem we solve by introducing a projection step that forces the vectors to exist in a well behaved point in space. In doing so we improve the concept retrieval efficacy of HRRs by over $100\times$. Using multi-label classification we demonstrate how to leverage the symbolic HRR properties to develop an output layer and loss function that is able to learn effectively, and allows us to investigate some of the pros and cons of an HRR neuro-symbolic learning approach. Our code can be found at https://github.com/NeuromorphicComputationResearchProgram/Learning-with-Holographic-Reduced-Representations
Noether’s Learning Dynamics: Role of Symmetry Breaking in Neural Networks
Venue: Conference NeurIPS 2021
Year: 2021

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.
Smoothness Matrices Beat Smoothness Constants: Better  Communication Compression Techniques for Distributed Optimization
Venue: Conference NeurIPS 2021
Year: 2021

Large scale distributed optimization has become the default tool for the training of supervised machine learning models with a large number of parameters and training data. Recent advancements in the field provide several mechanisms for speeding up the training, including {\em compressed communication}, {\em variance reduction} and {\em acceleration}. However, none of these methods is capable of exploiting the inherently rich data-dependent smoothness structure of the local losses beyond standard smoothness constants. In this paper, we argue that when training supervised models, {\em smoothness matrices} -- information-rich generalizations of the ubiquitous smoothness constants -- can and should be exploited for further dramatic gains, both in theory and practice. In order to further alleviate the communication burden inherent in distributed optimization, we propose a novel communication sparsification strategy that can take full advantage of the smoothness matrices associated with local losses. To showcase the power of this tool, we describe how our sparsification technique can be adapted to three distributed optimization algorithms -- DCGD, DIANA and ADIANA -- yielding significant savings in terms of communication complexity. The new methods always outperform the baselines, often dramatically so.
Increasing Liquid State Machine Performance with Edge-of-Chaos Dynamics Organized by Astrocyte-modulated Plasticity
Venue: Conference NeurIPS 2021
Year: 2021

The liquid state machine (LSM) combines low training complexity and biological plausibility, which has made it an attractive machine learning framework for edge and neuromorphic computing paradigms. Originally proposed as a model of brain computation, the LSM tunes its internal weights without backpropagation of gradients, which results in lower performance compared to multi-layer neural networks. Recent findings in neuroscience suggest that astrocytes, a long-neglected non-neuronal brain cell, modulate synaptic plasticity and brain dynamics, tuning brain networks to the vicinity of the computationally optimal critical phase transition between order and chaos. Inspired by this disruptive understanding of how brain networks self-tune, we propose the neuron-astrocyte liquid state machine (NALSM) that addresses under-performance through self-organized near-critical dynamics. Similar to its biological counterpart, the astrocyte model integrates neuronal activity and provides global feedback to spike-timing-dependent plasticity (STDP), which self-organizes NALSM dynamics around a critical branching factor that is associated with the edge-of-chaos. We demonstrate that NALSM achieves state-of-the-art accuracy versus comparable LSM methods, without the need for data-specific hand-tuning. With a top accuracy of 97.61% on MNIST, 97.51% on N-MNIST, and 85.84% on Fashion-MNIST, NALSM achieved comparable performance to current fully-connected multi-layer spiking neural networks trained via backpropagation. Our findings suggest that the further development of brain-inspired machine learning methods has the potential to reach the performance of deep learning, with the added benefits of supporting robust and energy-efficient neuromorphic computing on the edge.