NeurIPS 2022 Papers

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function $F$ capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of $F$ and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

Estimating the effects of continuous-valued interventions from observational data is a critically important task for climate science, healthcare, and economics. Recent work focuses on designing neural network architectures and regularization functions to allow for scalable estimation of average and individual-level dose-response curves from high-dimensional, large-sample data. Such methodologies assume ignorability (observation of all confounding variables) and positivity (observation of all treatment levels for every covariate value describing a set of units), assumptions problematic in the continuous treatment regime. Scalable sensitivity and uncertainty analyses to understand the ignorance induced in causal estimates when these assumptions are relaxed are less studied. Here, we develop a continuous treatment-effect marginal sensitivity model (CMSM) and derive bounds that agree with the observed data and a researcher-defined level of hidden confounding. We introduce a scalable algorithm and uncertainty-aware deep models to derive and estimate these bounds for high-dimensional, large-sample observational data. We work in concert with climate scientists interested in the climatological impacts of human emissions on cloud properties using satellite observations from the past 15 years. This problem is known to be complicated by many unobserved confounders.

Vision Transformers (ViTs) have triggered the most recent and significant breakthroughs in computer vision. Their efficient designs are mostly guided by the indirect metric of computational complexity, i.e., FLOPs, which however has a clear gap with the direct metric such as throughput. Thus, we propose to use the direct speed evaluation on the target platform as the design principle for efficient ViTs. Particularly, we introduce LITv2, a simple and effective ViT which performs favourably against the existing state-of-the-art methods across a spectrum of different model sizes with faster speed. At the core of LITv2 is a novel self-attention mechanism, which we dub HiLo. HiLo is inspired by the insight that high frequencies in an image capture local fine details and low frequencies focus on global structures, whereas a multi-head self-attention layer neglects the characteristic of different frequencies. Therefore, we propose to disentangle the high/low frequency patterns in an attention layer by separating the heads into two groups, where one group encodes high frequencies via self-attention within each local window, and another group encodes low frequencies by performing global attention between the average-pooled low-frequency keys and values from each window and each query position in the input feature map. Benefiting from the efficient design for both groups, we show that HiLo is superior to the existing attention mechanisms by comprehensively benchmarking FLOPs, speed and memory consumption on GPUs and CPUs. For example, HiLo is 1.4× faster than spatial reduction attention and 1.6× faster than local window attention on CPUs. Powered by HiLo, LITv2 serves as a strong backbone for mainstream vision tasks including image classification, dense detection and segmentation. Code is available at https://github.com/ziplab/LITv2.

Many important problems in science and engineering require solving the so-called parametric partial differential equations (PDEs), i.e., PDEs with different physical parameters, boundary conditions, shapes of computation domains, etc. Recently, building learning-based numerical solvers for parametric PDEs has become an emerging new field. One category of methods such as the Deep Galerkin Method (DGM) and Physics-Informed Neural Networks (PINNs) aim to approximate the solution of the PDEs. They are typically unsupervised and mesh-free, but require going through the time-consuming network training process from scratch for each set of parameters of the PDE. Another category of methods such as Fourier Neural Operator (FNO) and Deep Operator Network (DeepONet) try to approximate the solution mapping directly. Being fast with only one forward inference for each PDE parameter without retraining, they often require a large corpus of paired input-output observations drawn from numerical simulations, and most of them need a predefined mesh as well. In this paper, we propose Meta-Auto-Decoder (MAD), a mesh-free and unsupervised deep learning method that enables the pre-trained model to be quickly adapted to equation instances by implicitly encoding (possibly heterogenous) PDE parameters as latent vectors. The proposed method MAD can be interpreted by manifold learning in infinite-dimensional spaces, granting it a geometric insight. Extensive numerical experiments show that the MAD method exhibits faster convergence speed without losing accuracy than other deep learning-based methods.

Methods for sequential decision-making are often built upon a foundational assumption that the underlying decision process is stationary. This limits the application of such methods because real-world problems are often subject to changes due to external factors (\textit{passive} non-stationarity), changes induced by interactions with the system itself (\textit{active} non-stationarity), or both (\textit{hybrid} non-stationarity). In this work, we take the first steps towards the fundamental challenge of on-policy and off-policy evaluation amidst structured changes due to active, passive, or hybrid non-stationarity. Towards this goal, we make a \textit{higher-order stationarity} assumption such that non-stationarity results in changes over time, but the way changes happen is fixed. We propose, OPEN, an algorithm that uses a double application of counterfactual reasoning and a novel importance-weighted instrument-variable regression to obtain both a lower bias and a lower variance estimate of the structure in the changes of a policy's past performances. Finally, we show promising results on how OPEN can be used to predict future performances for several domains inspired by real-world applications that exhibit non-stationarity.

Modeling dynamic scenes is important for many applications such as virtual reality and telepresence. Despite achieving unprecedented fidelity for novel view synthesis in dynamic scenes, existing methods based on Neural Radiance Fields (NeRF) suffer from slow convergence (i.e., model training time measured in days). In this paper, we present DeVRF, a novel representation to accelerate learning dynamic radiance fields. The core of DeVRF is to model both the 3D canonical space and 4D deformation field of a dynamic, non-rigid scene with explicit and discrete voxel-based representations. However, it is quite challenging to train such a representation which has a large number of model parameters, often resulting in overfitting issues. To overcome this challenge, we devise a novel static-to-dynamic learning paradigm together with a new data capture setup that is convenient to deploy in practice. This paradigm unlocks efficient learning of deformable radiance fields via utilizing the 3D volumetric canonical space learnt from multi-view static images to ease the learning of 4D voxel deformation field with only few-view dynamic sequences. To further improve the efficiency of our DeVRF and its synthesized novel view's quality, we conduct thorough explorations and identify a set of strategies. We evaluate DeVRF on both synthetic and real-world dynamic scenes with different types of deformation. Experiments demonstrate that DeVRF achieves two orders of magnitude speedup (**100× faster**) with on-par high-fidelity results compared to the previous state-of-the-art approaches. The code and dataset are released in https://github.com/showlab/DeVRF.

In this paper, we investigate an online prediction strategy named as Discounted-Normal-Predictor [Kapralov and Panigrahy, 2010] for smoothed online convex optimization (SOCO), in which the learner needs to minimize not only the hitting cost but also the switching cost. In the setting of learning with expert advice, Daniely and Mansour [2019] demonstrate that Discounted-Normal-Predictor can be utilized to yield nearly optimal regret bounds over any interval, even in the presence of switching costs. Inspired by their results, we develop a simple algorithm for SOCO: Combining online gradient descent (OGD) with different step sizes sequentially by Discounted-Normal-Predictor. Despite its simplicity, we prove that it is able to minimize the adaptive regret with switching cost, i.e., attaining nearly optimal regret with switching cost on every interval. By exploiting the theoretical guarantee of OGD for dynamic regret, we further show that the proposed algorithm can minimize the dynamic regret with switching cost in every interval.

Artificial lights commonly leave strong lens flare artifacts on images captured at night. Nighttime flare not only affects the visual quality but also degrades the performance of vision algorithms. Existing flare removal methods mainly focus on removing daytime flares and fail in nighttime. Nighttime flare removal is challenging because of the unique luminance and spectrum of artificial lights and the diverse patterns and image degradation of the flares captured at night. The scarcity of nighttime flare removal datasets limits the research on this crucial task. In this paper, we introduce, Flare7K, the first nighttime flare removal dataset, which is generated based on the observation and statistics of real-world nighttime lens flares. It offers 5,000 scattering and 2,000 reflective flare images, consisting of 25 types of scattering flares and 10 types of reflective flares. The 7,000 flare patterns can be randomly added to flare-free images, forming the flare-corrupted and flare-free image pairs. With the paired data, we can train deep models to restore flare-corrupted images taken in the real world effectively. Apart from abundant flare patterns, we also provide rich annotations, including the labeling of light source, glare with shimmer, reflective flare, and streak, which are commonly absent from existing datasets. Hence, our dataset can facilitate new work in nighttime flare removal and more fine-grained analysis of flare patterns. Extensive experiments show that our dataset adds diversity to existing flare datasets and pushes the frontier of nighttime flare removal.

Learning With Opponent-Learning Awareness (LOLA) (Foerster et al. [2018a]) is a multi-agent reinforcement learning algorithm that typically learns reciprocity-based cooperation in partially competitive environments. However, LOLA often fails to learn such behaviour on more complex policy spaces parameterized by neural networks, partly because the update rule is sensitive to the policy parameterization. This problem is especially pronounced in the opponent modeling setting, where the opponent's policy is unknown and must be inferred from observations; in such settings, LOLA is ill-specified because behaviorally equivalent opponent policies can result in non-equivalent updates. To address this shortcoming, we reinterpret LOLA as approximating a proximal operator, and then derive a new algorithm, proximal LOLA (POLA), which uses the proximal formulation directly. Unlike LOLA, the POLA updates are parameterization invariant, in the sense that when the proximal objective has a unique optimum, behaviorally equivalent policies result in behaviorally equivalent updates. We then present practical approximations to the ideal POLA update, which we evaluate in several partially competitive environments with function approximation and opponent modeling. This empirically demonstrates that POLA achieves reciprocity-based cooperation more reliably than LOLA.

We study Reinforcement Learning for partially observable systems using function approximation. We propose a new PO-bilinear framework, that is general enough to include models such as undercomplete tabular Partially Observable Markov Decision Processes (POMDPs), Linear Quadratic Gaussian (LQG), Predictive State Representations (PSRs), as well as a newly introduced model Hilbert Space Embeddings of POMDPs. Under this framework, we propose an actor-critic style algorithm that is capable to performing agnostic policy learning. Given a policy class that consists of memory based policies (i.e., policy that looks at a fixed-length window of recent observations), and a value function class that consists of functions taking both memory and future observations as inputs, our algorithm learns to compete against the best memory-based policy among the policy class. For certain examples such as undercomplete POMDPs and LQGs, by leveraging their special properties, our algorithm is even capable of competing against the globally optimal policy without paying an exponential dependence on the horizon.

We study sequential bilateral trade where sellers and buyers valuations are completely arbitrary ({\sl i.e.}, determined by an adversary). Sellers and buyers are strategic agents with private valuations for the good and the goal is to design a mechanism that maximizes efficiency (or gain from trade) while being incentive compatible, individually rational and budget balanced. In this paper we consider gain from trade which is harder to approximate than social welfare. We consider a variety of feedback scenarios and distinguish the cases where the mechanism posts one price and when it can post different prices for buyer and seller. We show several surprising results about the separation between the different scenarios. In particular we show that (a) it is impossible to achieve sublinear $\alpha$-regret for any $\alpha<2$, (b) but with full feedback sublinear $2$-regret is achievable (c) with a single price and partial feedback one cannot get sublinear $\alpha$ regret for any constant $\alpha$ (d) nevertheless, posting two prices even with one-bit feedback achieves sublinear $2$-regret, and (e) there is a provable separation in the $2$-regret bounds between full and partial feedback.

With model trustworthiness being crucial for sensitive real-world applications, practitioners are putting more and more focus on improving the uncertainty calibration of deep neural networks. Calibration errors are designed to quantify the reliability of probabilistic predictions but their estimators are usually biased and inconsistent. In this work, we introduce the framework of \textit{proper calibration errors}, which relates every calibration error to a proper score and provides a respective upper bound with optimal estimation properties. This relationship can be used to reliably quantify the model calibration improvement. We theoretically and empirically demonstrate the shortcomings of commonly used estimators compared to our approach. Due to the wide applicability of proper scores, this gives a natural extension of recalibration beyond classification.

Unsustainable fishing practices worldwide pose a major threat to marine resources and ecosystems. Identifying vessels that do not show up in conventional monitoring systems---known as ``dark vessels''---is key to managing and securing the health of marine environments. With the rise of satellite-based synthetic aperture radar (SAR) imaging and modern machine learning (ML), it is now possible to automate detection of dark vessels day or night, under all-weather conditions. SAR images, however, require a domain-specific treatment and are not widely accessible to the ML community. Maritime objects (vessels and offshore infrastructure) are relatively small and sparse, challenging traditional computer vision approaches. We present the largest labeled dataset for training ML models to detect and characterize vessels and ocean structures in SAR imagery. xView3-SAR consists of nearly 1,000 analysis-ready SAR images from the Sentinel-1 mission that are, on average, 29,400-by-24,400 pixels each. The images are annotated using a combination of automated and manual analysis. Co-located bathymetry and wind state rasters accompany every SAR image. We also provide an overview of the xView3 Computer Vision Challenge, an international competition using xView3-SAR for ship detection and characterization at large scale. We release the data (\href{https://iuu.xview.us/}{https://iuu.xview.us/}) and code (\href{https://github.com/DIUx-xView}{https://github.com/DIUx-xView}) to support ongoing development and evaluation of ML approaches for this important application.

Existing benchmark datasets for recommender systems (RS) either are created at a small scale or involve very limited forms of user feedback. RS models evaluated on such datasets often lack practical values for large-scale real-world applications. In this paper, we describe Tenrec, a novel and publicly available data collection for RS that records various user feedback from four different recommendation scenarios. To be specific, Tenrec has the following five characteristics: (1) it is large-scale, containing around 5 million users and 140 million interactions; (2) it has not only positive user feedback, but also true negative feedback (vs. one-class recommendation); (3) it contains overlapped users and items across four different scenarios; (4) it contains various types of user positive feedback, in forms of clicking, liking, sharing, and following, etc; (5) it contains additional features beyond the user IDs and item IDs. We verify Tenrec on ten diverse recommendation tasks by running several classical baseline models per task. Tenrec has the potential to become a useful benchmark dataset for a majority of popular recommendation tasks. Our source codes and datasets will be included in supplementary materials.

Graph neural networks (GNNs), which propagate the node features through the edges and learn how to transform the aggregated features under label supervision, have achieved great success in supervised feature extraction for both node-level and graph-level classification tasks. However, GNNs typically treat the graph structure as given and ignore how the edges are formed. This paper introduces a graph generative process to model how the observed edges are generated by aggregating the node interactions over a set of overlapping node communities, each of which contributes to the edges via a logical OR mechanism. Based on this generative model, we partition each edge into the summation of multiple community-specific weighted edges and use them to define community-specific GNNs. A variational inference framework is proposed to jointly learn a GNN-based inference network that partitions the edges into different communities, these community-specific GNNs, and a GNN-based predictor that combines community-specific GNNs for the end classification task. Extensive evaluations on real-world graph datasets have verified the effectiveness of the proposed method in learning discriminative representations for both node-level and graph-level classification tasks.

In distributed or federated optimization and learning, communication between the different computing units is often the bottleneck and gradient compression is widely used to reduce the number of bits sent within each communication round of iterative methods. There are two classes of compression operators and separate algorithms making use of them. In the case of unbiased random compressors with bounded variance (e.g., rand-k), the DIANA algorithm of Mishchenko et al. (2019), which implements a variance reduction technique for handling the variance introduced by compression, is the current state of the art. In the case of biased and contractive compressors (e.g., top-k), the EF21 algorithm of Richtárik et al. (2021), which instead implements an error-feedback mechanism, is the current state of the art. These two classes of compression schemes and algorithms are distinct, with different analyses and proof techniques. In this paper, we unify them into a single framework and propose a new algorithm, recovering DIANA and EF21 as particular cases. Our general approach works with a new, larger class of compressors, which has two parameters, the bias and the variance, and includes unbiased and biased compressors as particular cases. This allows us to inherit the best of the two worlds: like EF21 and unlike DIANA, biased compressors, like top-k, whose good performance in practice is recognized, can be used. And like DIANA and unlike EF21, independent randomness at the compressors allows to mitigate the effects of compression, with the convergence rate improving when the number of parallel workers is large. This is the first time that an algorithm with all these features is proposed. We prove its linear convergence under certain conditions. Our approach takes a step towards better understanding of two so-far distinct worlds of communication-efficient distributed learning.

The kernel Maximum Mean Discrepancy~(MMD) is a popular multivariate distance metric between distributions. The usual kernel-MMD test statistic (for two-sample testing) is a degenerate U-statistic under the null, and thus it has an intractable limiting null distribution. Hence, the standard approach for designing a level-$(1-\alpha)$ two-sample test using this statistic involves selecting the rejection threshold as the $(1-\alpha)$-quantile of the permutation distribution. The resulting nonparametric test has finite-sample validity but suffers from large computational cost, since the test statistic must be recomputed for every permutation. We propose the cross-MMD, a new quadratic time MMD test statistic based on sample-splitting and studentization. We prove that under mild assumptions, it has a standard normal limiting distribution under the null. Importantly, we also show that the resulting test is consistent against any fixed alternative, and when using the Gaussian kernel, it has minimax rate-optimal power against local alternatives. For large sample-sizes, our new cross-MMD provides a significant speedup over the MMD, for only a slight loss in power.

Defending against adversarial examples remains an open problem. A common belief is that randomness at inference increases the cost of finding adversarial inputs. An example of such a defense is to apply a random transformation to inputs prior to feeding them to the model. In this paper, we empirically and theoretically investigate such stochastic pre-processing defenses and demonstrate that they are flawed. First, we show that most stochastic defenses are weaker than previously thought; they lack sufficient randomness to withstand even standard attacks like projected gradient descent. This casts doubt on a long-held assumption that stochastic defenses invalidate attacks designed to evade deterministic defenses and force attackers to integrate the Expectation over Transformation (EOT) concept. Second, we show that stochastic defenses confront a trade-off between adversarial robustness and model invariance; they become less effective as the defended model acquires more invariance to their randomization. Future work will need to decouple these two effects. We also discuss implications and guidance for future research.

Robust mean estimation is one of the most important problems in statistics: given a set of samples in $\mathbb{R}^d$ where an $\alpha$ fraction are drawn from some distribution $D$ and the rest are adversarially corrupted, we aim to estimate the mean of $D$. A surge of recent research interest has been focusing on the list-decodable setting where $\alpha \in (0, \frac12]$, and the goal is to output a finite number of estimates among which at least one approximates the target mean. In this paper, we consider that the underlying distribution $D$ is Gaussian with $k$-sparse mean. Our main contribution is the first polynomial-time algorithm that enjoys sample complexity $O\big(\mathrm{poly}(k, \log d)\big)$, i.e. poly-logarithmic in the dimension. One of our core algorithmic ingredients is using low-degree {\em sparse polynomials} to filter outliers, which may find more applications.