ICLR 2023 Papers

Neural networks that are equivariant to rotations, translations, reflections, and permutations on $n$-dimensional geometric space have shown promise in physical modeling for tasks such as accurately but inexpensively modeling complex potential energy surfaces to guiding the sampling of complex dynamical systems or forecasting their time evolution. Current state-of-the-art methods employ spherical harmonics to encode higher-order interactions among particles, which are computationally expensive. In this paper, we propose a simple alternative functional form that uses neurally parametrized linear combinations of edge vectors to achieve equivariance while still universally approximating node environments. Incorporating this insight, we design \emph{spatial attention kinetic networks} with E(n)-equivariance, or SAKE, which are competitive in many-body system modeling tasks while being significantly faster.

Self-paced learning has been beneficial for tasks where some initial knowledge is available, such as weakly supervised learning and domain adaptation, to select and order the training sample sequence, from easy to complex. However its applicability remains unexplored in unsupervised learning, whereby the knowledge of the task matures during training. We propose a novel HYperbolic Self-Paced model (HYSP) for learning skeletonbased action representations. HYSP adopts self-supervision: it uses data augmentations to generate two views of the same sample, and it learns by matching one (named online) to the other (the target). We propose to use hyperbolic uncertainty to determine the algorithmic learning pace, under the assumption that less uncertain samples should be more strongly driving the training, with a larger weight and pace. Hyperbolic uncertainty is a by-product of the adopted hyperbolic neural networks, it matures during training and it comes with no extra cost, compared to the established Euclidean SSL framework counterparts. When tested on three established skeleton-based action recognition datasets, HYSP outperforms the state-of-the-art on PKU-MMD I, as well as on 2 out of 3 downstream tasks on NTU-60 and NTU-120. Additionally, HYSP only uses positive pairs and bypasses therefore the complex and computationally-demanding mining procedures required for the negatives in contrastive techniques. Code is available at https://github.com/paolomandica/HYSP.

Out of distribution (OoD) generalization has received considerable interest in recent years. In this work, we identify a particular failure mode of OoD generalization for discriminative classifiers that is based on test data (from a new domain) lying in the nullspace of features learnt from source data. We demonstrate the existence of this failure mode across multiple networks trained across RotatedMNIST, PACS, TerraIncognita, DomainNet and ImageNet-R datasets. We then study different choices for characterizing the feature space and show that projecting intermediate representations onto the span of directions that obtain maximum training accuracy provides consistent improvements in OoD performance. Finally, we show that such nullspace behavior also provides an insight into neural networks trained on poisoned data. We hope our work galvanizes interest in the relationship between the nullspace occupancy failure mode and generalization.

Recent works on neural contextual bandits have achieved compelling performances due to their ability to leverage the strong representation power of neural networks (NNs) for reward prediction. Many applications of contextual bandits involve multiple agents who collaborate without sharing raw observations, thus giving rise to the setting of federated contextual bandits}. Existing works on federated contextual bandits rely on linear or kernelized bandits, which may fall short when modeling complex real-world reward functions. So, this paper introduces the federated neural-upper confidence bound (FN-UCB) algorithm. To better exploit the federated setting, FN-UCB adopts a weighted combination of two UCBs: $\text{UCB}^{a}$ allows every agent to additionally use the observations from the other agents to accelerate exploration (without sharing raw observations), while $\text{UCB}^{b}$ uses an NN with aggregated parameters for reward prediction in a similar way to federated averaging for supervised learning. Notably, the weight between the two UCBs required by our theoretical analysis is amenable to an interesting interpretation, which emphasizes $\text{UCB}^{a}$ initially for accelerated exploration and relies more on $\text{UCB}^{b}$ later after enough observations have been collected to train the NNs for accurate reward prediction (i.e., reliable exploitation). We prove sub-linear upper bounds on both the cumulative regret and the number of communication rounds of FN-UCB, and empirically demonstrate its competitive performance.

Recent techniques for approximating Nash equilibria in very large games leverage neural networks to learn approximately optimal policies (strategies). One promis- ing line of research uses neural networks to approximate counterfactual regret minimization (CFR) or its modern variants. DREAM, the only current CFR-based neural method that is model free and therefore scalable to very large games, trains a neural network on an estimated regret target that can have extremely high variance due to an importance sampling term inherited from Monte Carlo CFR (MCCFR). In this paper we propose an unbiased model-free method that does not require any importance sampling. Our method, ESCHER, is principled and is guaranteed to converge to an approximate Nash equilibrium with high probability. We show that the variance of the estimated regret of ESCHER is orders of magnitude lower than DREAM and other baselines. We then show that ESCHER outperforms the prior state of the art—DREAM and neural fictitious self play (NFSP)—on a number of games and the difference becomes dramatic as game size increases. In the very large game of dark chess, ESCHER is able to beat DREAM and NFSP in a head-to-head competition over 90% of the time.

We address the challenging problem of jointly inferring the 3D flow and volumetric densities moving in a fluid from a monocular input video with a deep neural network. Despite the complexity of this task, we show that it is possible to train the corresponding networks without requiring any 3D ground truth for training. In the absence of ground truth data we can train our model with observations from real-world capture setups instead of relying on synthetic reconstructions. We make this unsupervised training approach possible by first generating an initial prototype volume which is then moved and transported over time without the need for volumetric supervision. Our approach relies purely on image-based losses, an adversarial discriminator network, and regularization. Our method can estimate long-term sequences in a stable manner, while achieving closely matching targets for inputs such as rising smoke plumes.

Solving combinatorial optimization (CO) on graphs has been attracting increasing interests from the machine learning community whereby data-driven approaches were recently devised to go beyond traditional manually-designated algorithms. In this paper, we study the robustness of a combinatorial solver as a blackbox regardless it is classic or learning-based though the latter can often be more interesting to the ML community. Specifically, we develop a practically feasible robustness metric for general CO solvers. A no-worse optimal cost guarantee is developed as such the optimal solutions are not required to achieve for solvers, and we tackle the non-differentiable challenge in input instance disturbance by resorting to black-box adversarial attack methods. Extensive experiments are conducted on 14 unique combinations of solvers and CO problems, and we demonstrate that the performance of state-of-the-art solvers like Gurobi can degenerate by over 20% under the given time limit bound on the hard instances discovered by our robustness metric, raising concerns about the robustness of combinatorial optimization solvers.

This paper focuses on data augmentation for low-resource NLP tasks where the training set is limited. The existing solutions either leverage task-independent heuristic rules (e.g., Synonym Replacement) or fine-tune general-purpose pre-trained language models (e.g., GPT2) using the limited training instances to produce new synthetic data. Consequently, they have trivial task-specific knowledge and are limited to yielding low-quality synthetic data. To combat this issue, we propose Knowledge Mixture Data Augmentation Model (KnowDA), a Seq2Seq language model pretrained on a mixture of diverse NLP tasks under a novel framework of Knowledge Mixture Training (KoMT). The goal of KoMT is to condense diverse NLP task-specific knowledge into the single KnowDA model (i.e., all-in-one). The resulting KnowDA could utilize these knowledge to quickly grasp the inherent synthesis law of the target task through limited training instances. Specifically, KoMT reformulates input examples from various heterogeneous NLP tasks into a unified text-to-text format and employs denoising training objectives in different granularity to learn to reconstruct partial or complete samples. To the best of our knowledge, we are the first to attempt to apply 100+ NLP multi-task training for data augmentation. Extensive experiments show that i) the synthetic data produced by KnowDA successfully improves the performance of the strong pre-trained language models (i.e., Bert, ALBert and Deberta) by a large margin on the low-resource NLP benchmark FewGLUE, CoNLL’03 and WikiAnn; ii) KnowDA successful transfer the task knowledge to NLP tasks whose types are seen and unseen in KoMT.

Representing a signal as a continuous function parameterized by neural network (a.k.a. Implicit Neural Representations, INRs) has attracted increasing attention in recent years. Neural Processes (NPs), which model the distributions over functions conditioned on partial observations (context set), provide a practical solution for fast inference of continuous functions. However, existing NP architectures suffer from inferior modeling capability for complex signals. In this paper, we propose an efficient NP framework dubbed Versatile Neural Processes (VNP), which largely increases the capability of approximating functions. Specifically, we introduce a bottleneck encoder that produces fewer and informative context tokens, relieving the high computational cost while providing high modeling capability. At the decoder side, we hierarchically learn multiple global latent variables that jointly model the global structure and the uncertainty of a function, enabling our model to capture the distribution of complex signals. We demonstrate the effectiveness of the proposed VNP on a variety of tasks involving 1D, 2D and 3D signals. Particularly, our method shows promise in learning accurate INRs w.r.t. a 3D scene without further finetuning.

We prove that the set of functions representable by ReLU neural networks with integer weights strictly increases with the network depth while allowing arbitrary width. More precisely, we show that $\lceil\log_2(n)\rceil$ hidden layers are indeed necessary to compute the maximum of $n$ numbers, matching known upper bounds. Our results are based on the known duality between neural networks and Newton polytopes via tropical geometry. The integrality assumption implies that these Newton polytopes are lattice polytopes. Then, our depth lower bounds follow from a parity argument on the normalized volume of faces of such polytopes.

Graph data, such as scene graphs and knowledge graphs, see wide use in AI systems. In real-world and large applications graph data are usually incomplete, motivating graph reasoning models for missing-fact or missing-relationship inference. While these models can achieve state-of-the-art performance, they require a large amount of training data. Recent years have witnessed the rising interest in label creation with data programming (DP) methods, which aim to generate training labels from heuristic labeling functions. However, existing methods typically focus on unstructured data and are not optimized for graphs. In this work, we propose LogicDP, a data programming framework for graph data. Unlike existing DP methods, (1) LogicDP utilizes the inductive logic programming (ILP) technique and automatically discovers the labeling functions from the graph data; (2) LogicDP employs a budget-aware framework to iteratively refine the functions by querying an oracle, which significantly reduces the human efforts in function creations. Experiments show that LogicDP achieves better data efficiency in both scene graph and knowledge graph reasoning tasks.

Edges in many real-world social/information networks are associated with rich text information (e.g., user-user communications or user-product reviews). However, mainstream network representation learning models focus on propagating and aggregating node attributes, lacking specific designs to utilize text semantics on edges. While there exist edge-aware graph neural networks, they directly initialize edge attributes as a feature vector, which cannot fully capture the contextualized text semantics of edges. In this paper, we propose Edgeformers, a framework built upon graph-enhanced Transformers, to perform edge and node representation learning by modeling texts on edges in a contextualized way. Specifically, in edge representation learning, we inject network information into each Transformer layer when encoding edge texts; in node representation learning, we aggregate edge representations through an attention mechanism within each node’s ego-graph. On five public datasets from three different domains, Edgeformers consistently outperform state-of-the-art baselines in edge classification and link prediction, demonstrating the efficacy in learning edge and node representations, respectively.

Recently, great success has been made in learning visual representations from text supervision, facilitating the emergence of text-supervised semantic segmentation. However, existing works focus on pixel grouping and cross-modal semantic alignment, while ignoring the correspondence among multiple augmented views of the same image. To overcome such limitation, we propose multi-View Consistent learning (ViewCo) for text-supervised semantic segmentation. Specifically, we first propose text-to-views consistency modeling to learn correspondence for multiple views of the same input image. Additionally, we propose cross-view segmentation consistency modeling to address the ambiguity issue of text supervision by contrasting the segment features of Siamese visual encoders. The text-to-views consistency benefits dense assignment of the visual features by encouraging different crops to align with the same text, while the cross-view segmentation consistency modeling provides additional self-supervision, overcoming the limitation of ambiguous text supervision for segmentation masks. Trained with large-scale image-text data, our model can directly segment objects of arbitrary categories in a zero-shot manner. Extensive experiments show that ViewCo outperforms state-of-the-art methods on average by up to 2.9%, 1.6%, and 2.4% mIoU on PASCAL VOC2012, PASCAL Context, and COCO, respectively.

Rapidly learning from ongoing experiences and remembering past events with a flexible memory system are two core capacities of biological intelligence. While the underlying neural mechanisms are not fully understood, various evidence supports that synaptic plasticity plays a critical role in memory formation and fast learning. Inspired by these results, we equip Recurrent Neural Networks (RNNs) with plasticity rules to enable them to adapt their parameters according to ongoing experiences. In addition to the traditional local Hebbian plasticity, we propose a global, gradient-based plasticity rule, which allows the model to evolve towards its self-determined target. Our models show promising results on sequential and associative memory tasks, illustrating their ability to robustly form and retain memories. In the meantime, these models can cope with many challenging few-shot learning problems. Comparing different plasticity rules under the same framework shows that Hebbian plasticity is well-suited for several memory and associative learning tasks; however, it is outperformed by gradient-based plasticity on few-shot regression tasks which require the model to infer the underlying mapping.

Time-varying stochastic optimization problems frequently arise in machine learning practice (e.g., gradual domain shift, object tracking, strategic classification). Often, the underlying process that drives the distribution shift is continuous in nature. We exploit this underlying continuity by developing predictor-corrector algorithms for time-varying stochastic optimization that anticipates changes in the underlying data generating process through a predictor-corrector term in the update rule. The key challenge is the estimation of the predictor-corrector term; a naive approach based on sample-average approximation may lead to non-convergence. We develop a general moving-average based method to estimate the predictor-corrector term and provide error bounds for the iterates, both in presence of pure and noisy access to the queries from the relevant derivatives of the loss function. Furthermore, we show (theoretically and empirically in several examples) that our method outperforms non-predictor corrector methods that do not anticipate changes in the data generating process.

Training machine learning models robust to distribution shifts is critical for real-world applications. Some robust training algorithms (e.g., Group DRO) specialize to group shifts and require group information on all training points. Other methods (e.g., CVaR DRO) that do not need group annotations can be overly conservative, since they naively upweight high loss points which may form a contrived set that does not correspond to any meaningful group in the real world (e.g., when the high loss points are randomly mislabeled training points). In this work, we address limitations in prior approaches by assuming a more nuanced form of group shift: conditioned on the label, we assume that the true group function (indicator over group) is simple. For example, we may expect that group shifts occur along low bitrate features (e.g., image background, lighting). Thus, we aim to learn a model that maintains high accuracy on simple group functions realized by these low bitrate features, that need not spend valuable model capacity achieving high accuracy on contrived groups of examples. Based on this, we consider the two-player game formulation of DRO where the adversary's capacity is bitrate-constrained. Our resulting practical algorithm, Bitrate-Constrained DRO (\bdro), does not require group information on training samples yet matches the performance of Group DRO on datasets that have training group annotations and that of CVaR DRO on long-tailed distributions. Our theoretical analysis reveals that in some settings \bdro objective can provably yield statistically efficient and less conservative solutions than unconstrained CVaR DRO.

The success of machine learning relies heavily on massive amounts of data, which are usually generated and stored across a range of diverse and distributed data sources. Decentralized learning has thus been advocated and widely deployed to make efficient use of distributed datasets, with an extensive focus on supervised learning (SL) problems. Unfortunately, the majority of real-world data are unlabeled and can be highly heterogeneous across sources. In this work, we carefully study decentralized learning with unlabeled data through the lens of self-supervised learning (SSL), specifically contrastive visual representation learning. We study the effectiveness of a range of contrastive learning algorithms under a decentralized learning setting, on relatively large-scale datasets including ImageNet-100, MS-COCO, and a new real-world robotic warehouse dataset. Our experiments show that the decentralized SSL (Dec-SSL) approach is robust to the heterogeneity of decentralized datasets, and learns useful representation for object classification, detection, and segmentation tasks, even when combined with the simple and standard decentralized learning algorithm of Federated Averaging (FedAvg). This robustness makes it possible to significantly reduce communication and to reduce the participation ratio of data sources with only minimal drops in performance. Interestingly, using the same amount of data, the representation learned by Dec-SSL can not only perform on par with that learned by centralized SSL which requires communication and excessive data storage costs, but also sometimes outperform representations extracted from decentralized SL which requires extra knowledge about the data labels. Finally, we provide theoretical insights into understanding why data heterogeneity is less of a concern for Dec-SSL objectives, and introduce feature alignment and clustering techniques to develop a new Dec-SSL algorithm that further improves the performance, in the face of highly non-IID data. Our study presents positive evidence to embrace unlabeled data in decentralized learning, and we hope to provide new insights into whether and why decentralized SSL is effective and/or even advantageous.

Time series modeling is a well-established problem, which often requires that methods (1) expressively represent complicated dependencies, (2) forecast long horizons, and (3) efficiently train over long sequences. State-space models (SSMs) are classical models for time series, and prior works combine SSMs with deep learning layers for efficient sequence modeling. However, we find fundamental limitations with these prior approaches, proving their SSM representations cannot express autoregressive time series processes. We thus introduce SpaceTime, a new state-space time series architecture that improves all three criteria. For expressivity, we propose a new SSM parameterization based on the companion matrix---a canonical representation for discrete-time processes---which enables SpaceTime's SSM layers to learn desirable autoregressive processes. For long horizon forecasting, we introduce a "closed-loop" variation of the companion SSM, which enables SpaceTime to predict many future time-steps by generating its own layer-wise inputs. For efficient training and inference, we introduce an algorithm that reduces the memory and compute of a forward pass with the companion matrix. With sequence length $\ell$ and state-space size $d$, we go from $\tilde{O}(d \ell)$ naïvely to $\tilde{O}(d + \ell)$. In experiments, our contributions lead to state-of-the-art results on extensive and diverse benchmarks, with best or second-best AUROC on 6 / 7 ECG and speech time series classification, and best MSE on 14 / 16 Informer forecasting tasks. Furthermore, we find SpaceTime (1) fits AR($p$) processes that prior deep SSMs fail on, (2) forecasts notably more accurately on longer horizons than prior state-of-the-art, and (3) speeds up training on real-world ETTh1 data by 73% and 80% relative wall-clock time over Transformers and LSTMs.

Heterogeneity of data distributed across clients limits the performance of global models trained through federated learning, especially in the settings with highly imbalanced class distributions of local datasets. In recent years, personalized federated learning (pFL) has emerged as a potential solution to the challenges presented by heterogeneous data. However, existing pFL methods typically enhance performance of local models at the expense of the global model's accuracy. We propose FedHKD (Federated Hyper-Knowledge Distillation), a novel FL algorithm in which clients rely on knowledge distillation (KD) to train local models. In particular, each client extracts and sends to the server the means of local data representations and the corresponding soft predictions -- information that we refer to as ``hyper-knowledge". The server aggregates this information and broadcasts it to the clients in support of local training. Notably, unlike other KD-based pFL methods, FedHKD does not rely on a public dataset nor it deploys a generative model at the server. We analyze convergence of FedHKD and conduct extensive experiments on visual datasets in a variety of scenarios, demonstrating that FedHKD provides significant improvement in both personalized as well as global model performance compared to state-of-the-art FL methods designed for heterogeneous data settings.