OpenRaiser/Intern-Atlas huggingface dataset:
Tuning Mixed Input Hyperparameters on the Fly for Efficient Population Based AutoRL
Venue: Conference NeurIPS 2021
Year: 2021

Despite a series of recent successes in reinforcement learning (RL), many RL algorithms remain sensitive to hyperparameters. As such, there has recently been interest in the field of AutoRL, which seeks to automate design decisions to create more general algorithms. Recent work suggests that population based approaches may be effective AutoRL algorithms, by learning hyperparameter schedules on the fly. In particular, the PB2 algorithm is able to achieve strong performance in RL tasks by formulating online hyperparameter optimization as time varying GP-bandit problem, while also providing theoretical guarantees. However, PB2 is only designed to work for continuous hyperparameters, which severely limits its utility in practice. In this paper we introduce a new (provably) efficient hierarchical approach for optimizing both continuous and categorical variables, using a new time-varying bandit algorithm specifically designed for the population based training regime. We evaluate our approach on the challenging Procgen benchmark, where we show that explicitly modelling dependence between data augmentation and other hyperparameters improves generalization.
Neural Algorithmic Reasoners are Implicit Planners
Venue: Conference NeurIPS 2021
Year: 2021

Implicit planning has emerged as an elegant technique for combining learned models of the world with end-to-end model-free reinforcement learning. We study the class of implicit planners inspired by value iteration, an algorithm that is guaranteed to yield perfect policies in fully-specified tabular environments. We find that prior approaches either assume that the environment is provided in such a tabular form -- which is highly restrictive -- or infer "local neighbourhoods" of states to run value iteration over -- for which we discover an algorithmic bottleneck effect. This effect is caused by explicitly running the planning algorithm based on scalar predictions in every state, which can be harmful to data efficiency if such scalars are improperly predicted. We propose eXecuted Latent Value Iteration Networks (XLVINs), which alleviate the above limitations. Our method performs all planning computations in a high-dimensional latent space, breaking the algorithmic bottleneck. It maintains alignment with value iteration by carefully leveraging neural graph-algorithmic reasoning and contrastive self-supervised learning. Across eight low-data settings -- including classical control, navigation and Atari -- XLVINs provide significant improvements to data efficiency against value iteration-based implicit planners, as well as relevant model-free baselines. Lastly, we empirically verify that XLVINs can closely align with value iteration.
Dimensionality Reduction for Wasserstein Barycenter
Venue: Conference NeurIPS 2021
Year: 2021

The Wasserstein barycenter is a geometric construct which captures the notion of centrality among probability distributions, and which has found many applications in machine learning. However, most algorithms for finding even an approximate barycenter suffer an exponential dependence on the dimension $d$ of the underlying space of the distributions. In order to cope with this "curse of dimensionality," we study dimensionality reduction techniques for the Wasserstein barycenter problem. When the barycenter is restricted to support of size $n$, we show that randomized dimensionality reduction can be used to map the problem to a space of dimension $O(\log n)$ independent of both $d$ and $k$, and that \emph{any} solution found in the reduced dimension will have its cost preserved up to arbitrary small error in the original space. We provide matching upper and lower bounds on the size of the reduced dimension, showing that our methods are optimal up to constant factors. We also provide a coreset construction for the Wasserstein barycenter problem that significantly decreases the number of input distributions. The coresets can be used in conjunction with random projections and thus further improve computation time. Lastly, our experimental results validate the speedup provided by dimensionality reduction while maintaining solution quality.
Unsupervised Learning of Compositional Energy Concepts
Venue: Conference NeurIPS 2021
Year: 2021

Humans are able to rapidly understand scenes by utilizing concepts extracted from prior experience. Such concepts are diverse, and include global scene descriptors, such as the weather or lighting, as well as local scene descriptors, such as the color or size of a particular object. So far, unsupervised discovery of concepts has focused on either modeling the global scene-level or the local object-level factors of variation, but not both. In this work, we propose COMET, which discovers and represents concepts as separate energy functions, enabling us to represent both global concepts as well as objects under a unified framework. COMET discovers energy functions through recomposing the input image, which we find captures independent factors without additional supervision. Sample generation in COMET is formulated as an optimization process on underlying energy functions, enabling us to generate images with permuted and composed concepts. Finally, discovered visual concepts in COMET generalize well, enabling us to compose concepts between separate modalities of images as well as with other concepts discovered by a separate instance of COMET trained on a different dataset. Code and data available at https://energy-based-model.github.io/comet/.
Combinatorial Optimization for Panoptic Segmentation: A Fully Differentiable Approach
Venue: Conference NeurIPS 2021
Year: 2021

We propose a fully differentiable architecture for simultaneous semantic and instance segmentation (a.k.a. panoptic segmentation) consisting of a convolutional neural network and an asymmetric multiway cut problem solver. The latter solves a combinatorial optimization problem that elegantly incorporates semantic and boundary predictions to produce a panoptic labeling. Our formulation allows to directly maximize a smooth surrogate of the panoptic quality metric by backpropagating the gradient through the optimization problem. Experimental evaluation shows improvement by backpropagating through the optimization problem w.r.t. comparable approaches on Cityscapes and COCO datasets. Overall, our approach shows the utility of using combinatorial optimization in tandem with deep learning in a challenging large scale real-world problem and showcases benefits and insights into training such an architecture.
Iterative Amortized Policy Optimization
Venue: Conference NeurIPS 2021
Year: 2021

Policy networks are a central feature of deep reinforcement learning (RL) algorithms for continuous control, enabling the estimation and sampling of high-value actions. From the variational inference perspective on RL, policy networks, when used with entropy or KL regularization, are a form of \textit{amortized optimization}, optimizing network parameters rather than the policy distributions directly. However, \textit{direct} amortized mappings can yield suboptimal policy estimates and restricted distributions, limiting performance and exploration. Given this perspective, we consider the more flexible class of \textit{iterative} amortized optimizers. We demonstrate that the resulting technique, iterative amortized policy optimization, yields performance improvements over direct amortization on benchmark continuous control tasks.
Revisiting the Calibration of Modern Neural Networks
Venue: Conference NeurIPS 2021
Year: 2021

Accurate estimation of predictive uncertainty (model calibration) is essential for the safe application of neural networks. Many instances of miscalibration in modern neural networks have been reported, suggesting a trend that newer, more accurate models produce poorly calibrated predictions. Here, we revisit this question for recent state-of-the-art image classification models. We systematically relate model calibration and accuracy, and find that the most recent models, notably those not using convolutions, are among the best calibrated. Trends observed in prior model generations, such as decay of calibration with distribution shift or model size, are less pronounced in recent architectures. We also show that model size and amount of pretraining do not fully explain these differences, suggesting that architecture is a major determinant of calibration properties.
Breaking the Moments Condition Barrier: No-Regret Algorithm for Bandits with Super Heavy-Tailed Payoffs
Venue: Conference NeurIPS 2021
Year: 2021

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 $η$ satisfies Pr$\left[|η| > |y|\right] \le 1/|y|^α$ for some $α> 0$. 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.
Nested Graph Neural Networks
Venue: Conference NeurIPS 2021
Year: 2021

Graph neural network (GNN)'s success in graph classification is closely related to the Weisfeiler-Lehman (1-WL) algorithm. By iteratively aggregating neighboring node features to a center node, both 1-WL and GNN obtain a node representation that encodes a rooted subtree around the center node. These rooted subtree representations are then pooled into a single representation to represent the whole graph. However, rooted subtrees are of limited expressiveness to represent a non-tree graph. To address it, we propose Nested Graph Neural Networks (NGNNs). NGNN represents a graph with rooted subgraphs instead of rooted subtrees, so that two graphs sharing many identical subgraphs (rather than subtrees) tend to have similar representations. The key is to make each node representation encode a subgraph around it more than a subtree. To achieve this, NGNN extracts a local subgraph around each node and applies a base GNN to each subgraph to learn a subgraph representation. The whole-graph representation is then obtained by pooling these subgraph representations. We provide a rigorous theoretical analysis showing that NGNN is strictly more powerful than 1-WL. In particular, we proved that NGNN can discriminate almost all r-regular graphs, where 1-WL always fails. Moreover, unlike other more powerful GNNs, NGNN only introduces a constant-factor higher time complexity than standard GNNs. NGNN is a plug-and-play framework that can be combined with various base GNNs. We test NGNN with different base GNNs on several benchmark datasets. NGNN uniformly improves their performance and shows highly competitive performance on all datasets.
FLEX: Unifying Evaluation for Few-Shot NLP
Venue: Conference NeurIPS 2021
Year: 2021

Few-shot NLP research is highly active, yet conducted in disjoint research threads with evaluation suites that lack challenging-yet-realistic testing setups and fail to employ careful experimental design. Consequently, the community does not know which techniques perform best or even if they outperform simple baselines. In response, we formulate the FLEX Principles, a set of requirements and best practices for unified, rigorous, valid, and cost-sensitive few-shot NLP evaluation. These principles include Sample Size Design, a novel approach to benchmark design that optimizes statistical accuracy and precision while keeping evaluation costs manageable. Following the principles, we release the FLEX benchmark, which includes four few-shot transfer settings, zero-shot evaluation, and a public leaderboard that covers diverse NLP tasks. In addition, we present UniFew, a prompt-based model for few-shot learning that unifies pretraining and finetuning prompt formats, eschewing complex machinery of recent prompt-based approaches in adapting downstream task formats to language model pretraining objectives. We demonstrate that despite simplicity, UniFew achieves results competitive with both popular meta-learning and prompt-based approaches.
Learnable Fourier Features for Multi-dimensional Spatial Positional Encoding
Venue: Conference NeurIPS 2021
Year: 2021

Attentional mechanisms are order-invariant. Positional encoding is a crucial component to allow attention-based deep model architectures such as Transformer to address sequences or images where the position of information matters. In this paper, we propose a novel positional encoding method based on learnable Fourier features. Instead of hard-coding each position as a token or a vector, we represent each position, which can be multi-dimensional, as a trainable encoding based on learnable Fourier feature mapping, modulated with a multi-layer perceptron. The representation is particularly advantageous for a spatial multi-dimensional position, e.g., pixel positions on an image, where $L_2$ distances or more complex positional relationships need to be captured. Our experiments based on several public benchmark tasks show that our learnable Fourier feature representation for multi-dimensional positional encoding outperforms existing methods by both improving the accuracy and allowing faster convergence.
A Computationally Efficient Method for Learning Exponential Family Distributions
Venue: Conference NeurIPS 2021
Year: 2021

We consider the question of learning the natural parameters of a $k$ parameter minimal exponential family from i.i.d. samples in a computationally and statistically efficient manner. We focus on the setting where the support as well as the natural parameters are appropriately bounded. While the traditional maximum likelihood estimator for this class of exponential family is consistent, asymptotically normal, and asymptotically efficient, evaluating it is computationally hard. In this work, we propose a computationally efficient estimator that is consistent as well as asymptotically normal under mild conditions. We provide finite sample guarantees to achieve an ($\ell_2$) error of $α$ in the parameter estimation with sample complexity $O(\mathrm{poly}(k/α))$ and computational complexity ${O}(\mathrm{poly}(k/α))$. To establish these results, we show that, at the population level, our method can be viewed as the maximum likelihood estimation of a re-parameterized distribution belonging to the same class of exponential family.
Rethinking Neural Operations for Diverse Tasks
Venue: Conference NeurIPS 2021
Year: 2021

An important goal of AutoML is to automate-away the design of neural networks on new tasks in under-explored domains. Motivated by this goal, we study the problem of enabling users to discover the right neural operations given data from their specific domain. We introduce a search space of operations called XD-Operations that mimic the inductive bias of standard multi-channel convolutions while being much more expressive: we prove that it includes many named operations across multiple application areas. Starting with any standard backbone such as ResNet, we show how to transform it into a search space over XD-operations and how to traverse the space using a simple weight-sharing scheme. On a diverse set of tasks -- solving PDEs, distance prediction for protein folding, and music modeling -- our approach consistently yields models with lower error than baseline networks and often even lower error than expert-designed domain-specific approaches.
DP-SSL: Towards Robust Semi-supervised Learning with A Few Labeled Samples
Venue: Conference NeurIPS 2021
Year: 2021

The scarcity of labeled data is a critical obstacle to deep learning. Semi-supervised learning (SSL) provides a promising way to leverage unlabeled data by pseudo labels. However, when the size of labeled data is very small (say a few labeled samples per class), SSL performs poorly and unstably, possibly due to the low quality of learned pseudo labels. In this paper, we propose a new SSL method called DP-SSL that adopts an innovative data programming (DP) scheme to generate probabilistic labels for unlabeled data. Different from existing DP methods that rely on human experts to provide initial labeling functions (LFs), we develop a multiple-choice learning~(MCL) based approach to automatically generate LFs from scratch in SSL style. With the noisy labels produced by the LFs, we design a label model to resolve the conflict and overlap among the noisy labels, and finally infer probabilistic labels for unlabeled samples. Extensive experiments on four standard SSL benchmarks show that DP-SSL can provide reliable labels for unlabeled data and achieve better classification performance on test sets than existing SSL methods, especially when only a small number of labeled samples are available. Concretely, for CIFAR-10 with only 40 labeled samples, DP-SSL achieves 93.82% annotation accuracy on unlabeled data and 93.46% classification accuracy on test data, which are higher than the SOTA results.
Adversarial Graph Augmentation to Improve Graph Contrastive Learning
Venue: Conference NeurIPS 2021
Year: 2021

Self-supervised learning of graph neural networks (GNN) is in great need because of the widespread label scarcity issue in real-world graph/network data. Graph contrastive learning (GCL), by training GNNs to maximize the correspondence between the representations of the same graph in its different augmented forms, may yield robust and transferable GNNs even without using labels. However, GNNs trained by traditional GCL often risk capturing redundant graph features and thus may be brittle and provide sub-par performance in downstream tasks. Here, we propose a novel principle, termed adversarial-GCL (AD-GCL), which enables GNNs to avoid capturing redundant information during the training by optimizing adversarial graph augmentation strategies used in GCL. We pair AD-GCL with theoretical explanations and design a practical instantiation based on trainable edge-dropping graph augmentation. We experimentally validate AD-GCL by comparing with the state-of-the-art GCL methods and achieve performance gains of up-to $14\%$ in unsupervised, $6\%$ in transfer, and $3\%$ in semi-supervised learning settings overall with 18 different benchmark datasets for the tasks of molecule property regression and classification, and social network classification.
Contrastive Reinforcement Learning of Symbolic Reasoning Domains
Venue: Conference NeurIPS 2021
Year: 2021

Abstract symbolic reasoning, as required in domains such as mathematics and logic, is a key component of human intelligence. Solvers for these domains have important applications, especially to computer-assisted education. But learning to solve symbolic problems is challenging for machine learning algorithms. Existing models either learn from human solutions or use hand-engineered features, making them expensive to apply in new domains. In this paper, we instead consider symbolic domains as simple environments where states and actions are given as unstructured text, and binary rewards indicate whether a problem is solved. This flexible setup makes it easy to specify new domains, but search and planning become challenging. We introduce four environments inspired by the Mathematics Common Core Curriculum, and observe that existing Reinforcement Learning baselines perform poorly. We then present a novel learning algorithm, Contrastive Policy Learning (ConPoLe) that explicitly optimizes the InfoNCE loss, which lower bounds the mutual information between the current state and next states that continue on a path to the solution. ConPoLe successfully solves all four domains. Moreover, problem representations learned by ConPoLe enable accurate prediction of the categories of problems in a real mathematics curriculum. Our results suggest new directions for reinforcement learning in symbolic domains, as well as applications to mathematics education.
Spatial Ensemble: a Novel Model Smoothing Mechanism for Student-Teacher Framework
Venue: Conference NeurIPS 2021
Year: 2021

Model smoothing is of central importance for obtaining a reliable teacher model in the student-teacher framework, where the teacher generates surrogate supervision signals to train the student. A popular model smoothing method is the Temporal Moving Average (TMA), which continuously averages the teacher parameters with the up-to-date student parameters. In this paper, we propose "Spatial Ensemble", a novel model smoothing mechanism in parallel with TMA. Spatial Ensemble randomly picks up a small fragment of the student model to directly replace the corresponding fragment of the teacher model. Consequentially, it stitches different fragments of historical student models into a unity, yielding the "Spatial Ensemble" effect. Spatial Ensemble obtains comparable student-teacher learning performance by itself and demonstrates valuable complementarity with temporal moving average. Their integration, named Spatial-Temporal Smoothing, brings general (sometimes significant) improvement to the student-teacher learning framework on a variety of state-of-the-art methods. For example, based on the self-supervised method BYOL, it yields +0.9% top-1 accuracy improvement on ImageNet, while based on the semi-supervised approach FixMatch, it increases the top-1 accuracy by around +6% on CIFAR-10 when only few training labels are available. Codes and models are available at: https://github.com/tengteng95/Spatial_Ensemble.
Assessing Fairness in the Presence of Missing Data
Venue: Conference NeurIPS 2021
Year: 2021

Missing data are prevalent and present daunting challenges in real data analysis. While there is a growing body of literature on fairness in analysis of fully observed data, there has been little theoretical work on investigating fairness in analysis of incomplete data. In practice, a popular analytical approach for dealing with missing data is to use only the set of complete cases, i.e., observations with all features fully observed to train a prediction algorithm. However, depending on the missing data mechanism, the distribution of complete cases and the distribution of the complete data may be substantially different. When the goal is to develop a fair algorithm in the complete data domain where there are no missing values, an algorithm that is fair in the complete case domain may show disproportionate bias towards some marginalized groups in the complete data domain. To fill this significant gap, we study the problem of estimating fairness in the complete data domain for an arbitrary model evaluated merely using complete cases. We provide upper and lower bounds on the fairness estimation error and conduct numerical experiments to assess our theoretical results. Our work provides the first known theoretical results on fairness guarantee in analysis of incomplete data.