NeurIPS 2022 论文列表

The quantum many-body problem lies at the center of the most important open challenges in condensed matter, quantum chemistry, atomic, nuclear, and high-energy physics. While quantum Monte Carlo, when applicable, remains the most powerful numerical technique capable of treating dozens or hundreds of degrees of freedom with high accuracy, it is restricted to models that are not afflicted by the infamous sign problem. A powerful alternative that has emerged in recent years is the use of neural networks as variational estimators for quantum states. In this work, we propose a symmetry-projected variational solution in the form of linear combinations of simple restricted Boltzmann machines. This construction allows one to explore states outside of the original variational manifold and increase the representation power with moderate computational effort. Besides allowing one to restore spatial symmetries, an expansion in terms of Krylov states using a Lanczos recursion offers a solution that can further improve the quantum state accuracy. We illustrate these ideas with an application to the Heisenberg $J_1-J_2$ model on the square lattice, a paradigmatic problem under debate in condensed matter physics, and achieve state-of-the-art accuracy in the representation of the ground state.

Due to the drastic gap in complexity between sequential and batch statistical learning, recent work has studied a smoothed sequential learning setting, where Nature is constrained to select contexts with density bounded by $1/\sigma$ with respect to a known measure $\mu$. Unfortunately, for some function classes, there is an exponential gap between the statistically optimal regret and that which can be achieved efficiently. In this paper, we give a computationally efficient algorithm that is the first to enjoy the statistically optimal $\log(T/\sigma)$ regret for realizable $K$-wise linear classification. We extend our results to settings where the true classifier is linear in an over-parameterized polynomial featurization of the contexts, as well as to a realizable piecewise-regression setting assuming access to an appropriate ERM oracle. Somewhat surprisingly, standard disagreement-based analyses are insufficient to achieve regret logarithmic in $1/\sigma$. Instead, we develop a novel characterization of the geometry of the disagreement region induced by generalized linear classifiers. Along the way, we develop numerous technical tools of independent interest, including a general anti-concentration bound for the determinant of certain matrix averages.

Multi-view anchor graph clustering selects representative anchors to avoid full pair-wise similarities and therefore reduce the complexity of graph methods. Although widely applied in large-scale applications, existing approaches do not pay sufficient attention to establishing correct correspondences between the anchor sets across views. To be specific, anchor graphs obtained from different views are not aligned column-wisely. Such an Anchor-Unaligned Problem (AUP) would cause inaccurate graph fusion and degrade the clustering performance. Under multi-view scenarios, generating correct correspondences could be extremely difficult since anchors are not consistent in feature dimensions. To solve this challenging issue, we propose the first study of the generalized and flexible anchor graph fusion framework termed Fast Multi-View Anchor-Correspondence Clustering (FMVACC). Specifically, we show how to find anchor correspondence with both feature and structure information, after which anchor graph fusion is performed column-wisely. Moreover, we theoretically show the connection between FMVACC and existing multi-view late fusion and partial view-aligned clustering, which further demonstrates our generality. Extensive experiments on seven benchmark datasets demonstrate the effectiveness and efficiency of our proposed method. Moreover, the proposed alignment module also shows significant performance improvement applying to existing multi-view anchor graph competitors indicating the importance of anchor alignment. Our code is available at \url{https://github.com/wangsiwei2010/NeurIPS22-FMVACC}.

We identify and study the phenomenon of policy churn, that is, the rapid change of the greedy policy in value-based reinforcement learning. Policy churn operates at a surprisingly rapid pace, changing the greedy action in a large fraction of states within a handful of learning updates (in a typical deep RL set-up such as DQN on Atari). We characterise the phenomenon empirically, verifying that it is not limited to specific algorithm or environment properties. A number of ablations help whittle down the plausible explanations on why churn occurs to just a handful, all related to deep learning. Finally, we hypothesise that policy churn is a beneficial but overlooked form of implicit exploration that casts $\epsilon$-greedy exploration in a fresh light, namely that $\epsilon$-noise plays a much smaller role than expected.

Federated learning (FL) faces challenges of intermittent client availability and computation/communication efficiency. As a result, only a small subset of clients can participate in FL at a given time. It is important to understand how partial client participation affects convergence, but most existing works have either considered idealized participation patterns or obtained results with non-zero optimality error for generic patterns. In this paper, we provide a unified convergence analysis for FL with arbitrary client participation. We first introduce a generalized version of federated averaging (FedAvg) that amplifies parameter updates at an interval of multiple FL rounds. Then, we present a novel analysis that captures the effect of client participation in a single term. By analyzing this term, we obtain convergence upper bounds for a wide range of participation patterns, including both non-stochastic and stochastic cases, which match either the lower bound of stochastic gradient descent (SGD) or the state-of-the-art results in specific settings. We also discuss various insights, recommendations, and experimental results.

Semantic segmentation is a practical and active task, but severely suffers from the expensive cost of pixel-level labels when extending to more classes in wider applications. To this end, we focus on the problem named weak-shot semantic segmentation, where the novel classes are learnt from cheaper image-level labels with the support of base classes having off-the-shelf pixel-level labels. To tackle this problem, we propose a dual similarity transfer framework, which is built upon MaskFormer to disentangle the semantic segmentation task into single-label classification and binary segmentation for each proposal. Specifically, the binary segmentation sub-task allows proposal-pixel similarity transfer from base classes to novel classes, which enables the mask learning of novel classes. We also learn pixel-pixel similarity from base classes and distill such class-agnostic semantic similarity to the semantic masks of novel classes, which regularizes the segmentation model with pixel-level semantic relationship across images. In addition, we propose a complementary loss to facilitate the learning of novel classes. Comprehensive experiments on the challenging COCO-Stuff-10K and ADE20K datasets demonstrate the effectiveness of our method.

Humans communicate with graphical sketches apart from symbolic languages. Primarily focusing on the latter, recent studies of emergent communication overlook the sketches; they do not account for the evolution process through which symbolic sign systems emerge in the trade-off between iconicity and symbolicity. In this work, we take the very first step to model and simulate this process via two neural agents playing a visual communication game; the sender communicates with the receiver by sketching on a canvas. We devise a novel reinforcement learning method such that agents are evolved jointly towards successful communication and abstract graphical conventions. To inspect the emerged conventions, we define three key properties -- iconicity, symbolicity, and semanticity -- and design evaluation methods accordingly. Our experimental results under different controls are consistent with the observation in studies of human graphical conventions. Of note, we find that evolved sketches can preserve the continuum of semantics under proper environmental pressures. More interestingly, co-evolved agents can switch between conventionalized and iconic communication based on their familiarity with referents. We hope the present research can pave the path for studying emergent communication with the modality of sketches.

Few-shot classification aims to learn a classifier to recognize unseen classes during training, where the learned model can easily become over-fitted based on the biased distribution formed by only a few training examples. A recent solution to this problem is calibrating the distribution of these few sample classes by transferring statistics from the base classes with sufficient examples, where how to decide the transfer weights from base classes to novel classes is the key. However, principled approaches for learning the transfer weights have not been carefully studied. To this end, we propose a novel distribution calibration method by learning the adaptive weight matrix between novel samples and base classes, which is built upon a hierarchical Optimal Transport (H-OT) framework. By minimizing the high-level OT distance between novel samples and base classes, we can view the learned transport plan as the adaptive weight information for transferring the statistics of base classes. The learning of the cost function between a base class and novel class in the high-level OT leads to the introduction of the low-level OT, which considers the weights of all the data samples in the base class. Experimental results on standard benchmarks demonstrate that our proposed plug-and-play model outperforms competing approaches and owns desired cross-domain generalization ability, indicating the effectiveness of the learned adaptive weights.

In this paper we study the problem of testing of constrained samplers over high-dimensional distributions with $(\varepsilon,\eta,\delta)$ guarantees. Samplers are increasingly used in a wide range of safety-critical ML applications, and hence the testing problem has gained importance. For $n$-dimensional distributions, the existing state-of-the-art algorithm, $\mathsf{Barbarik2}$, has a worst case query complexity of exponential in $n$ and hence is not ideal for use in practice. Our primary contribution is an exponentially faster algorithm, $\mathsf{Barbarik3}$, that has a query complexity linear in $n$ and hence can easily scale to larger instances. We demonstrate our claim by implementing our algorithm and then comparing it against $\mathsf{Barbarik2}$. Our experiments on the samplers $\mathsf{wUnigen3}$ and $\mathsf{wSTS}$, find that $\mathsf{Barbarik3}$ requires $10\times$ fewer samples for $\mathsf{wUnigen3}$ and $450\times$ fewer samples for $\mathsf{wSTS}$ as compared to $\mathsf{Barbarik2}$.

We present BYOL-Explore, a conceptually simple yet general approach for curiosity-driven exploration in visually complex environments. BYOL-Explore learns the world representation, the world dynamics and the exploration policy all-together by optimizing a single prediction loss in the latent space with no additional auxiliary objective. We show that BYOL-Explore is effective in DM-HARD-8, a challenging partially-observable continuous-action hard-exploration benchmark with visually rich 3-D environment. On this benchmark, we solve the majority of the tasks purely through augmenting the extrinsic reward with BYOL-Explore intrinsic reward, whereas prior work could only get off the ground with human demonstrations. As further evidence of the generality of BYOL-Explore, we show that it achieves superhuman performance on the ten hardest exploration games in Atari while having a much simpler design than other competitive agents.

High model performance, on average, can hide that models may systematically underperform on subgroups of the data. We consider the tabular setting, which surfaces the unique issue of outcome heterogeneity - this is prevalent in areas such as healthcare, where patients with similar features can have different outcomes, thus making reliable predictions challenging. To tackle this, we propose Data-IQ, a framework to systematically stratify examples into subgroups with respect to their outcomes. We do this by analyzing the behavior of individual examples during training, based on their predictive confidence and, importantly, the aleatoric (data) uncertainty. Capturing the aleatoric uncertainty permits a principled characterization and then subsequent stratification of data examples into three distinct subgroups (Easy, Ambiguous, Hard). We experimentally demonstrate the benefits of Data-IQ on four real-world medical datasets. We show that Data-IQ's characterization of examples is most robust to variation across similarly performant (yet different models), compared to baselines. Since Data-IQ can be used with any ML model (including neural networks, gradient boosting etc.), this property ensures consistency of data characterization, while allowing flexible model selection. Taking this a step further, we demonstrate that the subgroups enable us to construct new approaches to both feature acquisition and dataset selection. Furthermore, we highlight how the subgroups can inform reliable model usage, noting the significant impact of the Ambiguous subgroup on model generalization.

As autonomous systems rapidly become ubiquitous, there is a growing need for a legal and regulatory framework to address when and how such a system harms someone. There have been several attempts within the philosophy literature to define harm, but none of them has proven capable of dealing with with the many examples that have been presented, leading some to suggest that the notion of harm should be abandoned and ``replaced by more well-behaved notions''. As harm is generally something that is caused, most of these definitions have involved causality at some level. Yet surprisingly, none of them makes use of causal models and the definitions of actual causality that they can express. In this paper we formally define a qualitative notion of harm that uses causal models and is based on a well-known definition of actual causality (Halpern, 2016). The key novelty of our definition is that it is based on contrastive causation and uses a default utility to which the utility of actual outcomes is compared. We show that our definition is able to handle the examples from the literature, and illustrate its importance for reasoning about situations involving autonomous systems.

Deep learning has achieved many breakthroughs in modern classification tasks. Numerous architectures have been proposed for different data structures but when it comes to the loss function, the cross-entropy loss is the predominant choice. Recently, several alternative losses have seen revived interests for deep classifiers. In particular, empirical evidence seems to promote square loss but a theoretical justification is still lacking. In this work, we contribute to the theoretical understanding of square loss in classification by systematically investigating how it performs for overparametrized neural networks in the neural tangent kernel (NTK) regime. Interesting properties regarding the generalization error, robustness, and calibration error are revealed. We consider two cases, according to whether classes are separable or not. In the general non-separable case, fast convergence rate is established for both misclassification rate and calibration error. When classes are separable, the misclassification rate improves to be exponentially fast. Further, the resulting margin is proven to be lower bounded away from zero, providing theoretical guarantees for robustness. We expect our findings to hold beyond the NTK regime and translate to practical settings. To this end, we conduct extensive empirical studies on practical neural networks, demonstrating the effectiveness of square loss in both synthetic low-dimensional data and real image data. Comparing to cross-entropy, square loss has comparable generalization error but noticeable advantages in robustness and model calibration.

Knowledge distillation (KD) can effectively compress neural networks by training a smaller network (student) to simulate the behavior of a larger one (teacher). A counter-intuitive observation is that a more expansive teacher does not make a better student, but the reasons for this phenomenon remain unclear. In this paper, we demonstrate that this is directly attributed to the presence of \textit{undistillable classes}: when trained with distillation, the teacher's knowledge of some classes is incomprehensible to the student model. We observe that while KD improves the overall accuracy, it is at the cost of the model becoming inaccurate in these undistillable classes. After establishing their widespread existence in state-of-the-art distillation methods, we illustrate their correlation with the capacity gap between teacher and student models. Finally, we present a simple Teach Less Learn More (TLLM) framework to identify and discard the undistillable classes during training. We validate the effectiveness of our approach on multiple datasets with varying network architectures. In all settings, our proposed method is able to exceed the performance of competitive state-of-the-art techniques.

A fundamental procedure in the analysis of massive datasets is the construction of similarity graphs. Such graphs play a key role for many downstream tasks, including clustering, classification, graph learning, and nearest neighbor search. For these tasks, it is critical to build graphs which are sparse yet still representative of the underlying data. The benefits of sparsity are twofold: firstly, constructing dense graphs is infeasible in practice for large datasets, and secondly, the runtime of downstream tasks is directly influenced by the sparsity of the similarity graph. In this work, we present Stars: a highly scalable method for building extremely sparse graphs via two-hop spanners, which are graphs where similar points are connected by a path of length at most two. Stars can construct two-hop spanners with significantly fewer similarity comparisons, which are a major bottleneck for learning based models where comparisons are expensive to evaluate. Theoretically, we demonstrate that Stars builds a graph in nearly-linear time, where approximate nearest neighbors are contained within two-hop neighborhoods. In practice, we have deployed Stars for multiple data sets allowing for graph building at the Tera-Scale, i.e., for graphs with hundreds of billions of nodes and tens of trillions of edges. We evaluate the performance of Stars for clustering and graph learning, and demonstrate 10~1000-fold improvements in pairwise similarity comparisons and significant running time speedups with negligible quality loss.

In this paper, we show the arc length of the optimal ROC curve is an $f$-divergence. By leveraging this result, we express the arc length using a variational objective and estimate it accurately using positive and negative samples. We show this estimator has a non-parametric convergence rate $O_p(n^{-\beta/4})$ ($\beta \in (0,1]$ depends on the smoothness). Using the same technique, we show the surface area sandwiched between the optimal ROC curve and the diagonal can be expressed via a similar variational objective. These new insights lead to a novel two-step classification procedure that maximizes an approximate lower bound of the maximal AUC. Experiments on CIFAR-10 datasets show the proposed two-step procedure achieves good AUC performance in imbalanced binary classification tasks.

Recent work has seen the development of general purpose neural architectures that can be trained to perform tasks across diverse data modalities. General purpose models typically make few assumptions about the underlying data-structure and are known to perform well in the large-data regime. At the same time, there has been growing interest in modular neural architectures that represent the data using sparsely interacting modules. These models can be more robust out-of-distribution, computationally efficient, and capable of sample-efficient adaptation to new data. However, they tend to make domain-specific assumptions about the data, and present challenges in how module behavior (i.e., parameterization) and connectivity (i.e., their layout) can be jointly learned. In this work, we introduce a general purpose, yet modular neural architecture called Neural Attentive Circuits (NACs) that jointly learns the parameterization and a sparse connectivity of neural modules without using domain knowledge. NACs are best understood as the combination of two systems that are jointly trained end-to-end: one that determines the module configuration and the other that executes it on an input. We demonstrate qualitatively that NACs learn diverse and meaningful module configurations on the Natural Language and Visual Reasoning for Real (NLVR2) dataset without additional supervision. Quantitatively, we show that by incorporating modularity in this way, NACs improve upon a strong non-modular baseline in terms of low-shot adaptation on CIFAR and Caltech-UCSD Birds dataset (CUB) by about 10 percent, and OOD robustness on Tiny ImageNet-R by about 2.5 percent. Further, we find that NACs can achieve an 8x speedup at inference time while losing less than 3 percent performance. Finally, we find NACs to yield competitive results on diverse data modalities spanning point-cloud classification, symbolic processing and text-classification from ASCII bytes, thereby confirming its general purpose nature.

We study algorithms using randomized value functions for exploration in reinforcement learning. This type of algorithms enjoys appealing empirical performance. We show that when we use 1) a single random seed in each episode, and 2) a Bernstein-type magnitude of noise, we obtain a worst-case $\widetilde{O}\left(H\sqrt{SAT}\right)$ regret bound for episodic time-inhomogeneous Markov Decision Process where $S$ is the size of state space, $A$ is the size of action space, $H$ is the planning horizon and $T$ is the number of interactions. This bound polynomially improves all existing bounds for algorithms based on randomized value functions, and for the first time, matches the $\Omega\left(H\sqrt{SAT}\right)$ lower bound up to logarithmic factors. Our result highlights that randomized exploration can be near-optimal, which was previously achieved only by optimistic algorithms. To achieve the desired result, we develop 1) a new clipping operation to ensure both the probability of being optimistic and the probability of being pessimistic are lower bounded by a constant, and 2) a new recursive formula for the absolute value of estimation errors to analyze the regret.

In the infinite-armed bandit problem, each arm's average reward is sampled from an unknown distribution, and each arm can be sampled further to obtain noisy estimates of the average reward of that arm. Prior work focuses on the best arm, i.e. estimating the maximum of the average reward distribution. We consider a general class of distribution functionals beyond the maximum and obtain optimal sample complexities in both offline and online settings. We show that online estimation, where the learner can sequentially choose whether to sample a new or existing arm, offers no advantage over the offline setting for estimating the mean functional, but significantly reduces the sample complexity for other functionals such as the median, maximum, and trimmed mean. We propose unified meta algorithms for the online and offline settings and derive matching lower bounds using different Wasserstein distances. For the special case of median estimation, we identify a curious thresholding phenomenon on the indistinguishability between Gaussian convolutions with respect to the noise level, which may be of independent interest.