Stochastic Variational Inference is a powerful framework for learning large-scale probabilistic latent variable models. However, typical assumptions on the factorization or independence of the latent variables can substantially restrict its capacity for inference and generative modeling. A major line of active research aims at building more expressive variational models by designing deep hierarchies of interdependent latent variables. Although these models exhibit superior performance and enable richer latent representations, we show that they incur diminishing returns: adding more stochastic layers to an already very deep model yields small predictive improvement while substantially increasing the inference and training time. Moreover, the architecture for this class of models favors local interactions among the latent variables between neighboring layers when designing the conditioning factors of the involved distributions. This is the first work that proposes attention mechanisms to build more expressive variational distributions in deep probabilistic models by explicitly modeling both local and global interactions in the latent space. Specifically, we propose deep attentive variational autoencoder and test it on a variety of established datasets. We show it achieves state-of-the-art log-likelihoods while using fewer latent layers and requiring less training time than existing models. The proposed non-local inference reduces computational footprint by alleviating the need for deep hierarchies.

Despite progress across a broad range of applications, Transformers have limited success in systematic generalization. The situation is especially frustrating in the case of algorithmic tasks, where they often fail to find intuitive solutions that route relevant information to the right node/operation at the right time in the grid represented by Transformer columns. To facilitate the learning of useful control flow, we propose two modifications to the Transformer architecture, copy gate and geometric attention. Our novel Neural Data Router (NDR) achieves 100% length generalization accuracy on the classic compositional table lookup task, as well as near-perfect accuracy on the simple arithmetic task and a new variant of ListOps testing for generalization across computational depths. NDR’s attention and gating patterns tend to be interpretable as an intuitive form of neural routing

In recent years, implicit deep learning has emerged as a method to increase the depth of deep neural networks. While their training is memory-efficient, they are still significantly slower to train than their explicit counterparts. In Deep Equilibrium Models~(DEQs), the training is performed as a bi-level problem, and its computational complexity is partially driven by the iterative inversion of a huge Jacobian matrix. In this paper, we propose a novel strategy to tackle this computational bottleneck from which many bi-level problems suffer. The main idea is to use the quasi-Newton matrices from the forward pass to efficiently approximate the inverse Jacobian matrix in the direction needed for the gradient computation. We provide a theorem that motivates using our method with the original forward algorithms. In addition, by modifying these forward algorithms, we further provide theoretical guarantees that our method asymptotically estimates the true implicit gradient. We empirically study this approach in many settings, ranging from hyperparameter optimization to large Multiscale DEQs applied to CIFAR and ImageNet. We show that it reduces the computational cost of the backward pass by up to two orders of magnitude. All this is achieved while retaining the excellent performance of the original models in hyperparameter optimization and on CIFAR, and giving encouraging and competitive results on ImageNet.

We consider the problem of unsupervised domain adaptation (UDA) between a source and a target domain under conditional and label shift a.k.a Generalized Target Shift (GeTarS). Unlike simpler UDA settings, few works have addressed this challenging problem. Recent approaches learn domain-invariant representations, yet they have practical limitations and rely on strong assumptions that may not hold in practice. In this paper, we explore a novel and general approach to align pretrained representations, which circumvents existing drawbacks. Instead of constraining representation invariance, it learns an optimal transport map, implemented as a NN, which maps source representations onto target ones. Our approach is flexible and scalable, it preserves the problem's structure and it has strong theoretical guarantees under mild assumptions. In particular, our solution is unique, matches conditional distributions across domains, recovers target proportions and explicitly controls the target generalization risk. Through an exhaustive comparison on several datasets, we challenge the state-of-the-art in GeTarS.

Learning a good transfer function to map the word vectors from two languages into a shared cross-lingual word vector space plays a crucial role in cross-lingual NLP. It is useful in translation tasks and important in allowing complex models built on a high-resource language like English to be directly applied on an aligned low resource language. While Procrustes and other techniques can align language models with some success, it has recently been identified that structural differences (for instance, due to differing word frequency) create different profiles for various monolingual embedding. When these profiles differ across languages, it correlates with how well languages can align and their performance on cross-lingual downstream tasks. In this work, we develop a very general language embedding normalization procedure, building and subsuming various previous approaches, which removes these structural profiles across languages without destroying their intrinsic meaning. We demonstrate that meaning is retained and alignment is improved on similarity, translation, and cross-language classification tasks. Our proposed normalization clearly outperforms all prior approaches like centering and vector normalization on each task and with each alignment approach.

Dealing with missing values and incomplete time series is a labor-intensive, tedious, inevitable task when handling data coming from real-world applications. Effective spatio-temporal representations would allow imputation methods to reconstruct missing temporal data by exploiting information coming from sensors at different locations. However, standard methods fall short in capturing the nonlinear time and space dependencies existing within networks of interconnected sensors and do not take full advantage of the available - and often strong - relational information. Notably, most state-of-the-art imputation methods based on deep learning do not explicitly model relational aspects and, in any case, do not exploit processing frameworks able to adequately represent structured spatio-temporal data. Conversely, graph neural networks have recently surged in popularity as both expressive and scalable tools for processing sequential data with relational inductive biases. In this work, we present the first assessment of graph neural networks in the context of multivariate time series imputation. In particular, we introduce a novel graph neural network architecture, named GRIN, which aims at reconstructing missing data in the different channels of a multivariate time series by learning spatio-temporal representations through message passing. Empirical results show that our model outperforms state-of-the-art methods in the imputation task on relevant real-world benchmarks with mean absolute error improvements often higher than 20%.

Solving goal-conditioned tasks with sparse rewards using self-supervised learning is promising because of its simplicity and stability over current reinforcement learning (RL) algorithms. A recent work, called Goal-Conditioned Supervised Learning (GCSL), provides a new learning framework by iteratively relabeling and imitating self-generated experiences. In this paper, we revisit the theoretical property of GCSL --- optimizing a lower bound of the goal reaching objective, and extend GCSL as a novel offline goal-conditioned RL algorithm. The proposed method is named Weighted GCSL (WGCSL), in which we introduce an advanced compound weight consisting of three parts (1) discounted weight for goal relabeling, (2) goal-conditioned exponential advantage weight, and (3) best-advantage weight. Theoretically, WGCSL is proved to optimize an equivalent lower bound of the goal-conditioned RL objective and generates monotonically improved policies via an iterated scheme. The monotonic property holds for any behavior policies, and therefore WGCSL can be applied to both online and offline settings. To evaluate algorithms in the offline goal-conditioned RL setting, we provide a benchmark including a range of point and simulated robot domains. Experiments in the introduced benchmark demonstrate that WGCSL can consistently outperform GCSL and existing state-of-the-art offline methods in the fully offline goal-conditioned setting.

We study the memorization power of feedforward ReLU neural networks. We show that such networks can memorize any $N$ points that satisfy a mild separability assumption using $\tilde{O}\left(\sqrt{N}\right)$ parameters. Known VC-dimension upper bounds imply that memorizing $N$ samples requires $\Omega(\sqrt{N})$ parameters, and hence our construction is optimal up to logarithmic factors. We also give a generalized construction for networks with depth bounded by $1 \leq L \leq \sqrt{N}$, for memorizing $N$ samples using $\tilde{O}(N/L)$ parameters. This bound is also optimal up to logarithmic factors. Our construction uses weights with large bit complexity. We prove that having such a large bit complexity is both necessary and sufficient for memorization with a sub-linear number of parameters.

Searching for the architecture cells is a dominant paradigm in NAS. However, little attention has been devoted to the analysis of the cell-based search spaces even though it is highly important for the continual development of NAS. In this work, we conduct an empirical post-hoc analysis of architectures from the popular cell-based search spaces and find that the existing search spaces contain a high degree of redundancy: the architecture performance is less sensitive to changes at large parts of the cells, and universally adopted design rules, like the explicit search for a reduction cell, significantly increase the complexities but have very limited impact on the performance.Across architectures found by a diverse set of search strategies, we consistently find that the parts of the cells that do matter for architecture performance often follow similar and simple patterns. By constraining cells to include these patterns, randomly sampled architectures can match or even outperform the state of the art.These findings cast doubts into our ability to discover truly novel architectures in the existing cell-based search spaces and, inspire our suggestions for improvement to guide future NAS research.Code is available at https://github.com/xingchenwan/cell-based-NAS-analysis.

State-of-the-art neural network verifiers are fundamentally based on one of two paradigms: either encoding the whole verification problem via tight multi-neuron convex relaxations or applying a Branch-and-Bound (BaB) procedure leveraging imprecise but fast bounding methods on a large number of easier subproblems. The former can capture complex multi-neuron dependencies but sacrifices completeness due to the inherent limitations of convex relaxations. The latter enables complete verification but becomes increasingly ineffective on larger and more challenging networks. In this work, we present a novel complete verifier which combines the strengths of both paradigms: it leverages multi-neuron relaxations to drastically reduce the number of subproblems generated during the BaB process and an efficient GPU-based dual optimizer to solve the remaining ones. An extensive evaluation demonstrates that our verifier achieves a new state-of-the-art on both established benchmarks as well as networks with significantly higher accuracy than previously considered. The latter result (up to 28% certification gains) indicates meaningful progress towards creating verifiers that can handle practically relevant networks.

In Multiple Instance Learning (MIL), models are trained using bags of instances, where only a single label is provided for each bag. A bag label is often only determined by a handful of key instances within a bag, making it difficult to interpret what information a classifier is using to make decisions. In this work, we establish the key requirements for interpreting MIL models. We then go on to develop several model-agnostic approaches that meet these requirements. Our methods are compared against existing inherently interpretable MIL models on several datasets, and achieve an increase in interpretability accuracy of up to 30%. We also examine the ability of the methods to identify interactions between instances and scale to larger datasets, improving their applicability to real-world problems.

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A major issue with arbitrary graphs is the absence of canonical positional information of nodes, which decreases the representation power of GNNs to distinguish e.g. isomorphic nodes and other graph symmetries. An approach to tackle this issue is to introduce Positional Encoding (PE) of nodes, and inject it into the input layer, like in Transformers. Possible graph PE are Laplacian eigenvectors. In this work, we propose to decouple structural and positional representations to make easy for the network to learn these two essential properties. We introduce a novel generic architecture which we call \texttt{LSPE} (Learnable Structural and Positional Encodings). We investigate several sparse and fully-connected (Transformer-like) GNNs, and observe a performance increase for molecular datasets, from $1.79\%$ up to $64.14\%$ when considering learnable PE for both GNN classes.

Neuromorphic neural network processors, in the form of compute-in-memory crossbar arrays of memristors, or in the form of subthreshold analog and mixed-signal ASICs, promise enormous advantages in compute density and energy efficiency for NN-based ML tasks. However, these technologies are prone to computational non-idealities, due to process variation and intrinsic device physics. This degrades the task performance of networks deployed to the processor, by introducing parameter noise into the deployed model. While it is possible to calibrate each device, or train networks individually for each processor, these approaches are expensive and impractical for commercial deployment. Alternative methods are therefore needed to train networks that are inherently robust against parameter variation, as a consequence of network architecture and parameters. We present a new network training algorithm that attacks network parameters during training, and promotes robust performance during inference in the face of random parameter variation. Our approach introduces a loss regularization term that penalizes the susceptibility of a network to weight perturbation. We compare against previous approaches for producing parameter insensitivity such as dropout, weight smoothing and introducing parameter noise during training. We show that our approach produces models that are more robust to random mismatch-induced parameter variation as well as to targeted parameter variation. Our approach finds minima in flatter locations in the weight-loss landscape compared with other approaches, highlighting that the networks found by our technique are less sensitive to parameter perturbation. Our work provides an approach to deploy neural network architectures to inference devices that suffer from computational non-idealities, with minimal loss of performance. This method will enable deployment at scale to novel energy-efficient computational substrates, promoting cheaper and more prevalent edge inference.

We provide nearly optimal algorithms for online facility location (OFL) with predictions. In OFL, $n$ demand points arrive in order and the algorithm must irrevocably assign each demand point to an open facility upon its arrival. The objective is to minimize the total connection costs from demand points to assigned facilities plus the facility opening cost. We further assume the algorithm is additionally given for each demand point $x_i$ a natural prediction $f_{x_i}^{\mathrm{pred}}$ which is supposed to be the facility $f_{x_i}^{\mathrm{opt}}$ that serves $x_i$ in the offline optimal solution.Our main result is an $O(\min\{\log {\frac{n\eta_\infty}{\mathrm{OPT}}}, \log{n} \})$-competitive algorithm where $\eta_\infty$ is the maximum prediction error (i.e., the distance between $f_{x_i}^{\mathrm{pred}}$ and $f_{x_i}^{\mathrm{opt}}$). Our algorithm overcomes the fundamental $\Omega(\frac{\log n}{\log \log n})$ lower bound of OFL (without predictions) when $\eta_\infty$ is small, and it still maintains $O(\log n)$ ratio even when $\eta_\infty$ is unbounded. Furthermore, our theoretical analysis is supported by empirical evaluations for the tradeoffs between $\eta_\infty$ and the competitive ratio on various real datasets of different types.

The literature has proposed several methods to finetune pretrained GANs on new datasets, which typically results in higher performance compared to training from scratch, especially in the limited-data regime. However, despite the apparent empirical benefits of GAN pretraining, its inner mechanisms were not analyzed in-depth, and understanding of its role is not entirely clear. Moreover, the essential practical details, e.g., selecting a proper pretrained GAN checkpoint, currently do not have rigorous grounding and are typically determined by trial and error. This work aims to dissect the process of GAN finetuning. First, we show that initializing the GAN training process by a pretrained checkpoint primarily affects the model's coverage rather than the fidelity of individual samples. Second, we explicitly describe how pretrained generators and discriminators contribute to the finetuning process and explain the previous evidence on the importance of pretraining both of them. Finally, as an immediate practical benefit of our analysis, we describe a simple recipe to choose an appropriate GAN checkpoint that is the most suitable for finetuning to a particular target task. Importantly, for most of the target tasks, Imagenet-pretrained GAN, despite having poor visual quality, appears to be an excellent starting point for finetuning, resembling the typical pretraining scenario of discriminative computer vision models.

The vulnerability of machine learning models to membership inference attacks has received much attention in recent years. However, existing attacks mostly remain impractical due to having high false positive rates, where non-member samples are often erroneously predicted as members. This type of error makes the predicted membership signal unreliable, especially since most samples are non-members in real world applications. In this work, we argue that membership inference attacks can benefit drastically from difficulty calibration, where an attack's predicted membership score is adjusted to the difficulty of correctly classifying the target sample. We show that difficulty calibration can significantly reduce the false positive rate of a variety of existing attacks without a loss in accuracy.

This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different configurations of the agents and their local observations. For example, consider a group of agents navigating: rotating the state globally results in a permutation of the optimal joint policy. Existing work on symmetries in single agent reinforcement learning can only be generalized to the fully centralized setting, because such approaches rely on the global symmetry in the full state-action spaces, and these can result in correspondences across agents. To encode such symmetries while still allowing distributed execution we propose a factorization that decomposes global symmetries into local transformations. Our proposed factorization allows for distributing the computation that enforces global symmetries over local agents and local interactions. We introduce a multi-agent equivariant policy network based on this factorization. We show empirically on symmetric multi-agent problems that globally symmetric distributable policies improve data efficiency compared to non-equivariant baselines.

This paper presents a simple MLP-like architecture, CycleMLP, which is a versatile backbone for visual recognition and dense predictions. As compared to modern MLP architectures, e.g. , MLP-Mixer, ResMLP, and gMLP, whose architectures are correlated to image size and thus are infeasible in object detection and segmentation, CycleMLP has two advantages compared to modern approaches. (1) It can copewith various image sizes. (2) It achieves linear computational complexity to image size by using local windows. In contrast, previous MLPs have $O(N^2)$ computations due to fully spatial connections. We build a family of models which surpass existing MLPs and even state-of-the-art Transformer-based models, e.g. Swin Transformer, while using fewer parameters and FLOPs. We expand the MLP-like models’ applicability, making them a versatile backbone for dense prediction tasks. CycleMLP achieves competitive results on object detection, instance segmentation, and semantic segmentation. In particular, CycleMLP-Tiny outperforms Swin-Tiny by 1.3% mIoU on ADE20K dataset with fewer FLOPs. Moreover, CycleMLP also shows excellent zero-shot robustness on ImageNet-C dataset.

Exploration remains a central challenge for reinforcement learning (RL). Virtually all existing methods share the feature of a monolithic behaviour policy that changes only gradually (at best). In contrast, the exploratory behaviours of animals and humans exhibit a rich diversity, namely including forms of switching between modes. This paper presents an initial study of mode-switching, non-monolithic exploration for RL. We investigate different modes to switch between, at what timescales it makes sense to switch, and what signals make for good switching triggers. We also propose practical algorithmic components that make the switching mechanism adaptive and robust, which enables flexibility without an accompanying hyper-parameter-tuning burden. Finally, we report a promising initial study on Atari, using two-mode exploration and switching at sub-episodic time-scales.

Multitask learning is being increasingly adopted in applications domains like computer vision and reinforcement learning. However, optimally exploiting its advantages remains a major challenge due to the effect of negative transfer. Previous works have tracked down this issue to the disparities in gradient magnitudes and directions across tasks, when optimizing the shared network parameters. While recent work has acknowledged that negative transfer is a two-fold problem, existing approaches fall short as they only focus on either homogenizing the gradient magnitude across tasks; or greedily change the gradient directions, overlooking future conflicts. In this work, we introduce RotoGrad, an algorithm that tackles negative transfer as a whole: it jointly homogenizes gradient magnitudes and directions, while ensuring training convergence. We show that RotoGrad outperforms competing methods in complex problems, including multi-label classification in CelebA and computer vision tasks in the NYUv2 dataset. A Pytorch implementation can be found in https://github.com/adrianjav/rotograd.

Deep Reinforcement Learning (RL) is mainly studied in a setting where the training and the testing environments are similar. But in many practical applications, these environments may differ. For instance, in control systems, the robot(s) on which a policy is learned might differ from the robot(s) on which a policy will run. It can be caused by different internal factors (e.g., calibration issues, system attrition, defective modules) or also by external changes (e.g., weather conditions). There is a need to develop RL methods that generalize well to variations of the training conditions. In this article, we consider the simplest yet hard to tackle generalization setting where the test environment is unknown at train time, forcing the agent to adapt to the system's new dynamics. This online adaptation process can be computationally expensive (e.g., fine-tuning) and cannot rely on meta-RL techniques since there is just a single train environment. To do so, we propose an approach where we learn a subspace of policies within the parameter space. This subspace contains an infinite number of policies that are trained to solve the training environment while having different parameter values. As a consequence, two policies in that subspace process information differently and exhibit different behaviors when facing variations of the train environment. Our experiments carried out over a large variety of benchmarks compare our approach with baselines, including diversity-based methods. In comparison, our approach is simple to tune, does not need any extra component (e.g., discriminator) and learns policies able to gather a high reward on unseen environments.

Dynamical phenomena, such as recurrent neuronal activity and perpetual motion of the eye, are typically overlooked in models of bottom-up visual perception. Recent experiments suggest that tiny inter-saccadic eye motion ("fixational drift") enhances visual acuity beyond the limit imposed by the density of retinal photoreceptors. Here we hypothesize that such an enhancement is enabled by recurrent neuronal computations in early visual areas. Specifically, we explore a setting involving a low-resolution dynamical sensor that moves with respect to a static scene, with drift-like tiny steps. This setting mimics a dynamical eye viewing objects in perceptually-challenging conditions. The dynamical sensory input is classified by a convolutional neural network with recurrent connectivity added to its lower layers, in analogy to recurrent connectivity in early visual areas. Applying our system to CIFAR-10 and CIFAR-100 datasets down-sampled via 8x8 sensor, we found that (i) classification accuracy, which is drastically reduced by this down-sampling, is mostly restored to its 32x32 baseline level when using a moving sensor and recurrent connectivity, (ii) in this setting, neurons in the early layers exhibit a wide repertoire of selectivity patterns, spanning the spatiotemporal selectivity space, with neurons preferring different combinations of spatial and temporal patterning, and (iii) curved sensor's trajectories improve visual acuity compared to straight trajectories, echoing recent experimental findings involving eye-tracking in challenging conditions. Our work sheds light on the possible role of recurrent connectivity in early vision as well as the roles of fixational drift and temporal-frequency selective cells in the visual system. It also proposes a solution for artificial image recognition in settings with limited resolution and multiple time samples, such as in edge AI applications.

Network-valued data are encountered in a wide range of applications, and pose challenges in learning due to their complex structure and absence of vertex correspondence. Typical examples of such problems include classification or grouping of protein structures and social networks. Various methods, ranging from graph kernels to graph neural networks, have been proposed that achieve some success in graph classification problems. However, most methods have limited theoretical justification, and their applicability beyond classification remains unexplored. In this work, we propose methods for clustering multiple graphs, without vertex correspondence, that are inspired by the recent literature on estimating graphons---symmetric functions corresponding to infinite vertex limit of graphs. We propose a novel graph distance based on sorting-and-smoothing graphon estimators. Using the proposed graph distance, we present two clustering algorithms and show that they achieve state-of-the-art results. We prove the statistical consistency of both algorithms under Lipschitz assumptions on the graph degrees. We further study the applicability of the proposed distance for graph two-sample testing problems.

Computing the matrix square root or its inverse in a differentiable manner is important in a variety of computer vision tasks. Previous methods either adopt the Singular Value Decomposition (SVD) to explicitly factorize the matrix or use the Newton-Schulz iteration (NS iteration) to derive the approximate solution. However, both methods are not computationally efficient enough in either the forward pass or in the backward pass. In this paper, we propose two more efficient variants to compute the differentiable matrix square root. For the forward propagation, one method is to use Matrix Taylor Polynomial (MTP), and the other method is to use Matrix Pad\'e Approximants (MPA). The backward gradient is computed by iteratively solving the continuous-time Lyapunov equation using the matrix sign function. Both methods yield considerable speed-up compared with the SVD or the Newton-Schulz iteration. Experimental results on the de-correlated batch normalization and second-order vision transformer demonstrate that our methods can also achieve competitive and even slightly better performances. The code is available at \href{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}.

Despite rapid advances in continual learning, a large body of research is devoted to improving performance in the existing setups.While a handful of work do propose new continual learning setups, they still lack practicality in certain aspects.For better practicality, we first propose a novel continual learning setup that is online, task-free, class-incremental, of blurry task boundaries and subject to inference queries at any moment.We additionally propose a new metric to better measure the performance of the continual learning methods subject to inference queries at any moment.To address the challenging setup and evaluation protocol, we propose an effective method that employs a new memory management scheme and novel learning techniques.Our empirical validation demonstrates that the proposed method outperforms prior arts by large margins. Code and data splits are available at https://github.com/naver-ai/i-Blurry.

Multimodal variational autoencoders (VAEs) have shown promise as efficient generative models for weakly-supervised data. Yet, despite their advantage of weak supervision, they exhibit a gap in generative quality compared to unimodal VAEs, which are completely unsupervised. In an attempt to explain this gap, we uncover a fundamental limitation that applies to a large family of mixture-based multimodal VAEs. We prove that the sub-sampling of modalities enforces an undesirable upper bound on the multimodal ELBO and thereby limits the generative quality of the respective models. Empirically, we showcase the generative quality gap on both synthetic and real data and present the tradeoffs between different variants of multimodal VAEs. We find that none of the existing approaches fulfills all desired criteria of an effective multimodal generative model when applied on more complex datasets than those used in previous benchmarks. In summary, we identify, formalize, and validate fundamental limitations of VAE-based approaches for modeling weakly-supervised data and discuss implications for real-world applications.

Uncertainty awareness is crucial to develop reliable machine learning models. In this work, we propose the Natural Posterior Network (NatPN) for fast and high-quality uncertainty estimation for any task where the target distribution belongs to the exponential family. Thus, NatPN finds application for both classification and general regression settings. Unlike many previous approaches, NatPN does not require out-of-distribution (OOD) data at training time. Instead, it leverages Normalizing Flows to fit a single density on a learned low-dimensional and task-dependent latent space. For any input sample, NatPN uses the predicted likelihood to perform a Bayesian update over the target distribution. Theoretically, NatPN assigns high uncertainty far away from training data. Empirically, our extensive experiments on calibration and OOD detection show that NatPN delivers highly competitive performance for classification, regression and count prediction tasks.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a ``predictive'' latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

Offline Reinforcement Learning (RL) aims to learn policies from previously collected datasets without exploring the environment. Directly applying off-policy algorithms to offline RL usually fails due to the extrapolation error caused by the out-of-distribution (OOD) actions. Previous methods tackle such problem by penalizing the Q-values of OOD actions or constraining the trained policy to be close to the behavior policy. Nevertheless, such methods typically prevent the generalization of value functions beyond the offline data and also lack precise characterization of OOD data. In this paper, we propose Pessimistic Bootstrapping for offline RL (PBRL), a purely uncertainty-driven offline algorithm without explicit policy constraints. Specifically, PBRL conducts uncertainty quantification via the disagreement of bootstrapped Q-functions, and performs pessimistic updates by penalizing the value function based on the estimated uncertainty. To tackle the extrapolating error, we further propose a novel OOD sampling method. We show that such OOD sampling and pessimistic bootstrapping yields provable uncertainty quantifier in linear MDPs, thus providing the theoretical underpinning for PBRL. Extensive experiments on D4RL benchmark show that PBRL has better performance compared to the state-of-the-art algorithms.

The goal of the paper is to design active learning strategies which lead to domain adaptation under an assumption of Lipschitz functions. Building on previous work by Mansour et al. (2009) we adapt the concept of discrepancy distance between source and target distributions to restrict the maximization over the hypothesis class to a localized class of functions which are performing accurate labeling on the source domain. We derive generalization error bounds for such active learning strategies in terms of Rademacher average and localized discrepancy for general loss functions which satisfy a regularity condition. A practical K-medoids algorithm that can address the case of large data set is inferred from the theoretical bounds. Our numerical experiments show that the proposed algorithm is competitive against other state-of-the-art active learning techniques in the context of domain adaptation, in particular on large data sets of around one hundred thousand images.

We present NASPY, an end-to-end adversarial framework to extract the networkarchitecture of deep learning models from Neural Architecture Search (NAS). Existing works about model extraction attacks mainly focus on conventional DNN models with very simple operations, or require heavy manual analysis with lots of domain knowledge. In contrast, NASPY introduces seq2seq models to automatically identify novel and complicated operations (e.g., separable convolution,dilated convolution) from hardware side-channel sequences. We design two models (RNN-CTC and transformer), which can achieve only 3.2% and 11.3% error rates for operation prediction. We further present methods to recover the model hyper-parameters and topology from the operation sequence . With these techniques, NASPY is able to extract the complete NAS model architecture with high fidelity and automation, which are rarely analyzed before.

Among a wide range of success of deep learning, convolutional neural networks have been extensively utilized in several tasks such as speech recognition, image processing, and natural language processing, which require inputs with large dimensions.Several studies have investigated function estimation capability of deep learning, but most of them have assumed that the dimensionality of the input is much smaller than the sample size. However, for typical data in applications such as those handled by the convolutional neural networks described above, the dimensionality of inputs is relatively high or even infinite. In this paper, we investigate the approximation and estimation errors of the (dilated) convolutional neural networks when the input is infinite dimensional. Although the approximation and estimation errors of neural networks are affected by the curse of dimensionality in the existing analyses for typical function spaces such as the \Holder and Besov spaces, we show that, by considering anisotropic smoothness, they can alleviate exponential dependency on the dimensionality but they only depend on the smoothness of the target functions. Our theoretical analysis supports the great practical success of convolutional networks. Furthermore, we show that the dilated convolution is advantageous when the smoothness of the target function has a sparse structure.

In distributed learning, local SGD (also known as federated averaging) and its simple baseline minibatch SGD are widely studied optimization methods. Most existing analyses of these methods assume independent and unbiased gradient estimates obtained via with-replacement sampling. In contrast, we study shuffling-based variants: minibatch and local Random Reshuffling, which draw stochastic gradients without replacement and are thus closer to practice. For smooth functions satisfying the Polyak-Łojasiewicz condition, we obtain convergence bounds (in the large epoch regime) which show that these shuffling-based variants converge faster than their with-replacement counterparts. Moreover, we prove matching lower bounds showing that our convergence analysis is tight. Finally, we propose an algorithmic modification called synchronized shuffling that leads to convergence rates faster than our lower bounds in near-homogeneous settings.

Efficient exploration is important for reinforcement learners (RL) to achieve high rewards. In multi-agent systems, coordinated exploration and behaviour is critical for agents to jointly achieve optimal outcomes. In this paper, we introduce a new general framework for improving coordination and performance of multi-agent reinforcement learners (MARL). Our framework, named Learnable Intrinsic-Reward Generation Selection algorithm (LIGS) introduces an adaptive learner, Generator that observes the agents and learns to construct intrinsic rewards online that coordinate the agents’ joint exploration and joint behaviour. Using a novel combination of reinforcement learning (RL) and switching controls, LIGS determines the best states to learn to add intrinsic rewards which leads to a highly efficient learning process. LIGS can subdivide complex tasks making them easier to solve and enables systems of RL agents to quickly solve environments with sparse rewards. LIGS can seamlessly adopt existing multi-agent RL algorithms and our theory shows that it ensures convergence to joint policies that deliver higher system performance. We demonstrate the superior performance of the LIGS framework in challenging tasks in Foraging and StarCraft II and show LIGS is capable of tackling tasks previously unsolvable by MARL methods.

Simulation-based inference (SBI) refers to statistical inference on stochastic models for which we can generate samples, but not compute likelihoods.Like SBI algorithms, generative adversarial networks (GANs) do not require explicit likelihoods. We study the relationship between SBI and GANs, and introduce GATSBI, an adversarial approach to SBI. GATSBI reformulates the variational objective in an adversarial setting to learn implicit posterior distributions. Inference with GATSBI is amortised across observations, works in high-dimensional posterior spaces and supports implicit priors. We evaluate GATSBI on two common SBI benchmark problems and on two high-dimensional simulators. On a model for wave propagation on the surface of a shallow water body, we show that GATSBI can return well-calibrated posterior estimates even in high dimensions. On a model of camera optics, it infers a high-dimensional posterior given an implicit prior, and performs better than astate-of-the-art SBI approach. We also show how GATSBI can be extended to perform sequential posterior estimation to focus on individual observations.Overall, GATSBI opens up opportunities for leveraging advances in GANs to perform Bayesian inference on high-dimensional simulation-based models.

End-to-end (geometric) deep learning has seen first successes in approximating the solution of combinatorial optimization problems. However, generating data in the realm of NP-hard/-complete tasks brings practical and theoretical challenges, resulting in evaluation protocols that are too optimistic. Specifically, most datasets only capture a simpler subproblem and likely suffer from spurious features. We investigate these effects by studying adversarial robustness -a local generalization property- to reveal hard, model-specific instances and spurious features. For this purpose, we derive perturbation models for SAT and TSP. Unlike in other applications, where perturbation models are designed around subjective notions of imperceptibility, our perturbation models are efficient and sound, allowing us to determine the true label of perturbed samples without a solver. Surprisingly, with such perturbations, a sufficiently expressive neural solver does not suffer from the limitations of the accuracy-robustness trade-off common in supervised learning. Although such robust solvers exist, we show empirically that the assessed neural solvers do not generalize well w.r.t. small perturbations of the problem instance.

Transformer has shown great successes in natural language processing, computer vision, and audio processing. As one of its core components, the softmax attention helps to capture long-range dependencies yet prohibits its scale-up due to the quadratic space and time complexity to the sequence length. Kernel methods are often adopted to reduce the complexity by approximating the softmax operator. Nevertheless, due to the approximation errors, their performances vary in different tasks/corpus and suffer crucial performance drops when compared with the vanilla softmax attention. In this paper, we propose a linear transformer called cosFormer that can achieve comparable or better accuracy to the vanilla transformer in both casual and cross attentions. cosFormer is based on two key properties of softmax attention: i). non-negativeness of the attention matrix; ii). a non-linear re-weighting scheme that can concentrate the distribution of the attention matrix. As its linear substitute, cosFormer fulfills these properties with a linear operator and a cosine-based distance re-weighting mechanism. Extensive experiments on language modeling and text understanding tasks demonstrate the effectiveness of our method. We further examine our method on long sequences and achieve state-of-the-art performance on the Long-Range Arena benchmark. The source code is available at https://github.com/OpenNLPLab/cosFormer.

We study COMP-AMS, a distributed optimization framework based on gradient averaging and adaptive AMSGrad algorithm. Gradient compression with error feedback is applied to reduce the communication cost in the gradient transmission process. Our convergence analysis of COMP-AMS shows that such compressed gradient averaging strategy yields same convergence rate as standard AMSGrad, and also exhibits linear speedup effect w.r.t. the number of local workers. Compared with recently proposed protocols on distributed adaptive methods, COMP-AMS is simple and convenient. Numerical experiments are conducted to justify the theoretical findings, and demonstrate that the proposed method can achieve same test accuracy as full-gradient AMSGrad with substantial communication savings. With its simplicity and efficiency, COMP-AMS can serve as a useful distributed training framework for adaptive methods.

This paper considers few-shot learning under the cross-domain scenario. The cross-domain setting imposes a critical challenge, i.e., using very few (support) samples to generalize the already-learned model to a novel domain. We hold a hypothesis, i.e., if a deep model is capable to fast generalize itself to different domains (using very few samples) during training, it will maintain such domain generalization capacity for testing. It motivates us to propose a novel Domain-Switch Learning (DSL) framework. DSL embeds the cross-domain scenario into the training stage in a ``fast switching'' manner. Specifically, DSL uses a single domain for a training iteration and switches into another domain for the following iteration. During the switching, DSL enforces two constraints: 1) the deep model should not over-fit the domain in the current iteration and 2) the deep model should not forget the already-learned knowledge of other domains. These two constraints jointly promote fast generalization across different domains. Experimental results confirm that the cross-domain generalization capacity can be inherited from the training stage to the testing stage, validating our key hypothesis. Consequentially, DSL significantly improves cross-domain few-shot classification and sets up new state of the art.

Various regularization methods have been designed to prevent overfitting of machine learning models. Among them, a surprisingly simple yet effective one, called Flooding, is proposed recently, which directly constrains the training loss on average to stay at a given level. However, our further studies uncover that the design of the loss function of Flooding can lead to a discrepancy between its objective and implementation, and cause the instability issue. To resolve these issues, in this paper, we propose a new regularizer, called individual Flood (denoted as iFlood). With instance-level constraints on training loss, iFlood encourages the trained models to better fit the under-fitted instances while suppressing the confidence on over-fitted ones. We theoretically show that the design of iFlood can be intrinsically connected with removing the noise or bias in training data, which makes it suitable for a variety of applications to improve the generalization performances of learned models. We also theoretically link iFlood to some other regularizers by comparing the inductive biases they introduce. Our experimental results on both image classification and language understanding tasks confirm that models learned with iFlood can stably converge to solutions with better generalization ability, and behave consistently at instance-level.

A large number of studies that analyze deep neural network models and their ability to encode various linguistic and non-linguistic concepts provide an interpretation of the inner mechanics of these models. The scope of the analyses is limited to pre-defined concepts that reinforce the traditional linguistic knowledge and do not reflect on how novel concepts are learned by the model. We address this limitation by discovering and analyzing latent concepts learned in neural network models in an unsupervised fashion and provide interpretations from the model's perspective. In this work, we study: i) what latent concepts exist in the pre-trained BERT model, ii) how the discovered latent concepts align or diverge from classical linguistic hierarchy and iii) how the latent concepts evolve across layers. Our findings show: i) a model learns novel concepts (e.g. animal categories and demographic groups), which do not strictly adhere to any pre-defined categorization (e.g. POS, semantic tags), ii) several latent concepts are based on multiple properties which may include semantics, syntax, and morphology, iii) the lower layers in the model dominate in learning shallow lexical concepts while the higher layers learn semantic relations and iv) the discovered latent concepts highlight potential biases learned in the model. We also release a novel BERT ConceptNet dataset consisting of 174 concept labels and 1M annotated instances.

Multimodal VAEs seek to model the joint distribution over heterogeneous data (e.g.\ vision, language), whilst also capturing a shared representation across such modalities. Prior work has typically combined information from the modalities by reconciling idiosyncratic representations directly in the recognition model through explicit products, mixtures, or other such factorisations. Here we introduce a novel alternative, the MEME, that avoids such explicit combinations by repurposing semi-supervised VAEs to combine information between modalities implicitly through mutual supervision. This formulation naturally allows learning from partially-observed data where some modalities can be entirely missing---something that most existing approaches either cannot handle, or do so to a limited extent. We demonstrate that MEME outperforms baselines on standard metrics across both partial and complete observation schemes on the MNIST-SVHN (image--image) and CUB (image--text) datasets. We also contrast the quality of the representations learnt by mutual supervision against standard approaches and observe interesting trends in its ability to capture relatedness between data.

Conditional neural networks play an important role in a number of sequence-to-sequence modeling tasks, including personalized sound enhancement (PSE), speaker dependent automatic speech recognition (ASR), and generative modeling such as text-to-speech synthesis. In conditional neural networks, the output of a model is often influenced by a conditioning vector, in addition to the input. Common approaches of conditioning include input concatenation or modulation with the conditioning vector, which comes at a cost of increased model size. In this work, we introduce a novel approach of neural network conditioning by learning intermediate layer activations based on the conditioning vector. We systematically explore and show that learned activation functions can produce conditional models with comparable or better quality, while decreasing model sizes, thus making them ideal candidates for resource-efficient on-device deployment. As exemplary target use-cases we consider (i) the task of PSE as a pre-processing technique for improving telephony or pre-trained ASR performance under noise, and (ii) personalized ASR in single speaker scenarios. We find that conditioning via activation function learning is an effective modeling strategy, suggesting a broad applicability of the proposed technique across a number of application domains.

We provide theoretical understandings of the implicit bias imposed by adversarial training for homogeneous deep neural networks without any explicit regularization. In particular, for deep linear networks adversarially trained by gradient descent on a linearly separable dataset, we prove that the direction of the product of weight matrices converges to the direction of the max-margin solution of the original dataset. Furthermore, we generalize this result to the case of adversarial training for non-linear homogeneous deep neural networks without the linear separability of the dataset. We show that, when the neural network is adversarially trained with $\ell_2$ or $\ell_{\infty}$ FGSM, FGM and PGD perturbations, the direction of the limit point of normalized parameters of the network along the trajectory of the gradient flow converges to a KKT point of a constrained optimization problem that aims to maximize the margin for adversarial examples. Our results theoretically justify the longstanding conjecture that adversarial training modifies the decision boundary by utilizing adversarial examples to improve robustness, and potentially provides insights for designing new robust training strategies.

The lottery ticket hypothesis states that a randomly-initialized neural network contains a small subnetwork which, when trained in isolation, can compete with the performance of the original network. Recent theoretical works proved an even stronger version: every sufficiently overparameterized (dense) neural network contains a subnetwork that, even without training, achieves accuracy comparable to that of the trained large network. These works left as an open problem to extend the result to convolutional neural networks (CNNs).In this work we provide such generalization by showing that, with high probability, it is possible to approximate any CNN by pruning a random CNN whose size is larger by a logarithmic factor.

Cross-entropy loss and focal loss are the most common choices when training deep neural networks for classification problems. Generally speaking, however, a good loss function can take on much more flexible forms, and should be tailored for different tasks and datasets. Motivated by how functions can be approximated via Taylor expansion, we propose a simple framework, named PolyLoss, to view and design loss functions as a linear combination of polynomial functions. Our PolyLoss allows the importance of different polynomial bases to be easily adjusted depending on the targeting tasks and datasets, while naturally subsuming the aforementioned cross-entropy loss and focal loss as special cases. Extensive experimental results show that the optimal choice within the PolyLoss is indeed dependent on the task and dataset. Simply by introducing one extra hyperparameter and adding one line of code, our Poly-1 formulation outperforms the cross-entropy loss and focal loss on 2D image classification, instance segmentation, object detection, and 3D object detection tasks, sometimes by a large margin.

Text-based games (TBG) have emerged as promising environments for driving research in grounded language understanding and studying problems like generalization and sample efficiency. Several deep reinforcement learning (RL) methods with varying architectures and learning schemes have been proposed for TBGs. However, these methods fail to generalize efficiently, especially under distributional shifts. In a departure from deep RL approaches, in this paper, we propose a general method inspired by case-based reasoning to train agents and generalize out of the training distribution. The case-based reasoner collects instances of positive experiences from the agent's interaction with the world and later reuses the collected experiences to act efficiently. The method can be used in conjunction with any existing on-policy neural agent introduced in the literature for TBGs. Our experiments show that the proposed approach consistently improves existing methods, obtains good out-of-distribution generalization and achieves new state-of-the-art results on widely used environments.

Discrete-continuous hybrid action space is a natural setting in many practical problems, such as robot control and game AI. However, most previous Reinforcement Learning (RL) works only demonstrate the success in controlling with either discrete or continuous action space, while seldom take into account the hybrid action space. One naive way to address hybrid action RL is to convert the hybrid action space into a unified homogeneous action space by discretization or continualization, so that conventional RL algorithms can be applied. However, this ignores the underlying structure of hybrid action space and also induces the scalability issue and additional approximation difficulties, thus leading to degenerated results. In this paper, we propose Hybrid Action Representation (HyAR) to learn a compact and decodable latent representation space for the original hybrid action space. HyAR constructs the latent space and embeds the dependence between discrete action and continuous parameter via an embedding table and conditional Variantional Auto-Encoder (VAE). To further improve the effectiveness, the action representation is trained to be semantically smooth through unsupervised environmental dynamics prediction. Finally, the agent then learns its policy with conventional DRL algorithms in the learned representation space and interacts with the environment by decoding the hybrid action embeddings to the original action space. We evaluate HyAR in a variety of environments with discrete-continuous action space. The results demonstrate the superiority of HyAR when compared with previous baselines, especially for high-dimensional action spaces.

To determine causal relationships between two variables, approaches based on Functional Causal Models (FCMs) have been proposed by properly restricting model classes; however, the performance is sensitive to the model assumptions, which makes it difficult to use. In this paper, we provide a novel dynamical-system view of FCMs and propose a new framework for identifying causal direction in the bivariate case. We first show the connection between FCMs and optimal transport, and then study optimal transport under the constraints of FCMs. Furthermore, by exploiting the dynamical interpretation of optimal transport under the FCM constraints, we determine the corresponding underlying dynamical process of the static cause-effect pair data. It provides a new dimension for describing static causal discovery tasks while enjoying more freedom for modeling the quantitative causal influences. In particular, we show that Additive Noise Models (ANMs) correspond to volume-preserving pressureless flows. Consequently, based on their velocity field divergence, we introduce a criterion for determining causal direction. With this criterion, we propose a novel optimal transport-based algorithm for ANMs which is robust to the choice of models and extend it to post-nonlinear models. Our method demonstrated state-of-the-art results on both synthetic and causal discovery benchmark datasets.

The reinforcement learning (RL) problem is rife with sources of non-stationarity that can destabilize or inhibit learning progress.We identify a key mechanism by which this occurs in agents using neural networks as function approximators: \textit{capacity loss}, whereby networks trained to predict a sequence of target values lose their ability to quickly fit new functions over time.We demonstrate that capacity loss occurs in a broad range of RL agents and environments, and is particularly damaging to learning progress in sparse-reward tasks. We then present a simple regularizer, Initial Feature Regularization (InFeR), that mitigates this phenomenon by regressing a subspace of features towards its value at initialization, improving performance over a state-of-the-art model-free algorithm in the Atari 2600 suite. Finally, we study how this regularization affects different notions of capacity and evaluate other mechanisms by which it may improve performance.

We introduce a new approach for speech pre-training named SPIRAL which works by learning denoising representation of perturbed data in a teacher-student framework. Specifically, given a speech utterance, we first feed the utterance to a teacher network to obtain corresponding representation. Then the same utterance is perturbed and fed to a student network. The student network is trained to output representation resembling that of the teacher. At the same time, the teacher network is updated as moving average of student's weights over training steps. In order to prevent representation collapse, we apply an in-utterance contrastive loss as pre-training objective and impose position randomization on the input to the teacher. SPIRAL achieves competitive or better results compared to state-of-the-art speech pre-training method wav2vec 2.0, with significant reduction of training cost (80% for BASE model, 65% for LARGE model). Furthermore, we address the problem of noise-robustness that is critical to real-world speech applications. We propose multi-condition pre-training by perturbing the student's input with various types of additive noise. We demonstrate that multi-condition pre-trained SPIRAL models are more robust to noisy speech (9.0% - 13.3% relative word error rate reduction on real noisy test data), compared to applying multi-condition training solely in the fine-tuning stage. Source code is available at https://github.com/huawei-noah/Speech-Backbones/tree/main/SPIRAL.

In this work we theoretically contribute to neural network approximation by providing a novel tropical geometrical viewpoint to structured neural network compression. In particular, we show that the approximation error between two neural networks with ReLU activations and one hidden layer depends on the Hausdorff distance of the tropical zonotopes of the networks. This theorem comes as a first step towards a purely geometrical interpretation of neural network approximation. Based on this theoretical contribution, we propose geometrical methods that employ the K-means algorithm to compress the fully connected parts of ReLU activated deep neural networks. We analyze the error bounds of our algorithms theoretically based on our approximation theorem and evaluate them empirically on neural network compression. Our experiments follow a proof-of-concept strategy and indicate that our geometrical tools achieve improved performance over relevant tropical geometry techniques and can be competitive against non-tropical methods.

We develop a fast and reliable method for solving large-scale optimal transport (OT) problems at an unprecedented combination of speed and accuracy. Built on the celebrated Douglas-Rachford splitting technique, our method tackles the original OT problem directly instead of solving an approximate regularized problem, as many state-of-the-art techniques do. This allows us to provide sparse transport plans and avoid numerical issues of methods that use entropic regularization. The algorithm has the same cost per iteration as the popular Sinkhorn method, and each iteration can be executed efficiently, in parallel. The proposed method enjoys an iteration complexity $O(1/\epsilon)$ compared to the best-known $O(1/\epsilon^2)$ of the Sinkhorn method. In addition, we establish a linear convergence rate for our formulation of the OT problem. We detail an efficient GPU implementation of the proposed method that maintains a primal-dual stopping criterion at no extra cost. Substantial experiments demonstrate the effectiveness of our method, both in terms of computation times and robustness.

Large-scale pre-training has proven to be effective for visual representation learning on downstream tasks, especially for improving robustness and generalization. However, the recently developed detection transformers only employ pre-training on its backbone while leaving the key component, i.e., a 12-layer transformer, being trained from scratch, which prevents the model from above benefits. This separated training paradigm is mainly caused by the discrepancy between the upstream and downstream tasks. To mitigate the issue, we propose FP-DETR, a new method that Fully Pre-Trains an encoder-only transformer and smoothly fine-tunes it for object detection via a task adapter. Inspired by the success of textual prompts in NLP, we treat query positional embeddings as visual prompts to help the model attend to the target area (prompting) and recognize the object. To this end, we propose the task adapter which leverages self-attention to model the contextual relation between object query embedding. Experiments on the challenging COCO dataset demonstrate that our FP-DETR achieves competitive performance. Moreover, it enjoys better robustness to common corruptions and generalization to small-size datasets than state-of-the-art detection transformers. Code will be made publicly available at https://github.com/encounter1997/FP-DETR.

A recent line of work on black-box adversarial attacks has revived the use of transfer from surrogate models by integrating it into query-based search. However, we find that existing approaches of this type underperform their potential, and can be overly complicated besides. Here, we provide a short and simple algorithm which achieves state-of-the-art results through a search which uses the surrogate network's class-score gradients, with no need for other priors or heuristics. The guiding assumption of the algorithm is that the studied networks are in a fundamental sense learning similar functions, and that a transfer attack from one to the other should thus be fairly "easy". This assumption is validated by the extremely low query counts and failure rates achieved: e.g. an untargeted attack on a VGG-16 ImageNet network using a ResNet-152 as the surrogate yields a median query count of 6 at a success rate of 99.9%. Code is available at https://github.com/fiveai/GFCS.

The discovery of structure from time series data is a key problem in fields of study working with complex systems. Most identifiability results and learning algorithms assume the underlying dynamics to be discrete in time. Comparatively few, in contrast, explicitly define dependencies in infinitesimal intervals of time, independently of the scale of observation and of the regularity of sampling. In this paper, we consider score-based structure learning for the study of dynamical systems. We prove that for vector fields parameterized in a large class of neural networks, least squares optimization with adaptive regularization schemes consistently recovers directed graphs of local independencies in systems of stochastic differential equations. Using this insight, we propose a score-based learning algorithm based on penalized Neural Ordinary Differential Equations (modelling the mean process) that we show to be applicable to the general setting of irregularly-sampled multivariate time series and to outperform the state of the art across a range of dynamical systems.

Model-free reinforcement learning algorithms can compute policy gradients given sampled environment transitions, but require large amounts of data. In contrast, model-based methods can use the learned model to generate new data, but model errors and bias can render learning unstable or suboptimal. In this paper, we present a novel method that combines real-world data and a learned model in order to get the best of both worlds. The core idea is to exploit the real-world data for on-policy predictions and use the learned model only to generalize to different actions. Specifically, we use the data as time-dependent on-policy correction terms on top of a learned model, to retain the ability to generate data without accumulating errors over long prediction horizons. We motivate this method theoretically and show that it counteracts an error term for model-based policy improvement. Experiments on MuJoCo- and PyBullet-benchmarks show that our method can drastically improve existing model-based approaches without introducing additional tuning parameters.

Combinatorial optimization lies at the core of many real-world problems. Especially since the rise of graph neural networks (GNNs), the deep learning community has been developing solvers that derive solutions to NP-hard problems by learning the problem-specific solution structure. However, reproducing the results of these publications proves to be difficult. We make three contributions. First, we present an open-source benchmark suite for the NP-hard Maximum Independent Set problem, in both its weighted and unweighted variants. The suite offers a unified interface to various state-of-the-art traditional and machine learning-based solvers. Second, using our benchmark suite, we conduct an in-depth analysis of the popular guided tree search algorithm by Li et al. [NeurIPS 2018], testing various configurations on small and large synthetic and real-world graphs. By re-implementing their algorithm with a focus on code quality and extensibility, we show that the graph convolution network used in the tree search does not learn a meaningful representation of the solution structure, and can in fact be replaced by random values. Instead, the tree search relies on algorithmic techniques like graph kernelization to find good solutions. Thus, the results from the original publication are not reproducible. Third, we extend the analysis to compare the tree search implementations to other solvers, showing that the classical algorithmic solvers often are faster, while providing solutions of similar quality. Additionally, we analyze a recent solver based on reinforcement learning and observe that for this solver, the GNN is responsible for the competitive solution quality.

How does the geometric representation of a dataset change after the application of each randomly initialized layer of a neural network? The celebrated Johnson-Lindenstrauss lemma answers this question for linear fully-connected neural networks (FNNs), stating that the geometry is essentially preserved. For FNNs with the ReLU activation, the angle between two input contracts according to a known mapping. The question for non-linear convolutional neural networks (CNNs) becomes much more intricate. To answer this question, we introduce a geometric framework. For linear CNNs, we show that the Johnson--Lindenstrauss lemma continues to hold, namely, that the angle between two inputs is preserved. For CNNs with ReLU activation, on the other hand, the behavior is richer: The angle between the outputs contracts, where the level of contraction depends on the nature of the inputs. In particular, after one layer, the geometry of natural images is essentially preserved, whereas for Gaussian correlated inputs, CNNs exhibit the same contracting behavior as FNNs with ReLU activation.

There is a widespread intuition that model-based control methods should be able to surpass the data efficiency of model-free approaches. In this paper we attempt to evaluate this intuition on various challenging locomotion tasks. We take a hybrid approach, combining model predictive control (MPC) with a learned model and model-free policy learning; the learned policy serves as a proposal for MPC. We show that MPC with learned proposals and models (trained on the fly or transferred from related tasks) can significantly improve performance and data efficiency with respect to model-free methods. However, we find that well-tuned model-free agents are strong baselines even for high DoF control problems. Finally, we show that it is possible to distil a model-based planner into a policy that amortizes the planning computation without any loss of performance.

We consider the task of finding out-of-class samples in tabular data, where little can be assumed on the structure of the data. In order to capture the structure of the samples of the single training class, we learn mappings that maximize the mutual information between each sample and the part that is masked out. The mappings are learned by employing a contrastive loss, which considers only one sample at a time. Once learned, we can score a test sample by measuring whether the learned mappings lead to a small contrastive loss using the masked parts of this sample. Our experiments show that our method leads by a sizable accuracy gap in comparison to the literature and that the same default set of hyperparameters provides state-of-the-art results across benchmarks.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a highly general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond $2$-WL graph separation, and $n$-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

After training on large datasets, certain deep neural networks are surprisingly good models of the neural mechanisms of adult primate visual object recognition. Nevertheless, these models are considered poor models of the development of the visual system because they posit millions of sequential, precisely coordinated synaptic updates, each based on a labeled image. While ongoing research is pursuing the use of unsupervised proxies for labels, we here explore a complementary strategy of reducing the required number of supervised synaptic updates to produce an adult-like ventral visual stream (as judged by the match to V1, V2, V4, IT, and behavior). Such models might require less precise machinery and energy expenditure to coordinate these updates and would thus move us closer to viable neuroscientific hypotheses about how the visual system wires itself up. Relative to standard model training on labeled images in ImageNet, we here demonstrate that the total number of supervised weight updates can be substantially reduced using three complementary strategies: First, we find that only 2% of supervised updates (epochs and images) are needed to achieve 80% of the match to adult ventral stream. Specifically, training benefits predictions of higher visual cortex the most whereas early visual cortex predictions only improve marginally over the course of training. Second, by improving the random distribution of synaptic connectivity, we find that 54% of the brain match can already be achieved “at birth" (i.e. no training at all). Third, we find that, by training only 5% of model synapses, we can still achieve nearly 80% of the match to the ventral stream. This approach further improves on ImageNet performance over previous attempts in computer vision of minimizing trained components without substantially increasing the relative number of trained parameters. These results reflect first steps in modeling not just primate adult visual processing during inference, but also how the ventral visual stream might be "wired up" by evolution (a model's "birth" state) and by developmental learning (a model's updates based on visual experience).

Monocular 3D object detection is one of the most challenging tasks in 3D scene understanding. Due to the ill-posed nature of monocular imagery, existing monocular 3D detection methods highly rely on training with the manually annotated 3D box labels on the LiDAR point clouds. This annotation process is very laborious and expensive. To dispense with the reliance on 3D box labels, in this paper we explore the weakly supervised monocular 3D detection. Specifically, we first detect 2D boxes on the image. Then, we adopt the generated 2D boxes to select corresponding RoI LiDAR points as the weak supervision. Eventually, we adopt a network to predict 3D boxes which can tightly align with associated RoI LiDAR points. This network is learned by minimizing our newly-proposed 3D alignment loss between the 3D box estimates and the corresponding RoI LiDAR points. We will illustrate the potential challenges of the above learning problem and resolve these challenges by introducing several effective designs into our method. Codes will be available at https://github.com/SPengLiang/WeakM3D.

Biological spiking neural networks (SNNs) can temporally encode information in their outputs, e.g. in the rank order in which neurons fire, whereas artificial neural networks (ANNs) conventionally do not. As a result, models of SNNs for neuromorphic computing are regarded as potentially more rapid and efficient than ANNs when dealing with temporal input. On the other hand, ANNs are simpler to train, and usually achieve superior performance. Here we show that temporal coding such as rank coding (RC) inspired by SNNs can also be applied to conventional ANNs such as LSTMs, and leads to computational savings and speedups.In our RC for ANNs, we apply backpropagation through time using the standard real-valued activations, but only from a strategically early time step of each sequential input example, decided by a threshold-crossing event. Learning then incorporates naturally also when to produce an output, without other changes to the model or the algorithm. Both the forward and the backward training pass can be significantly shortened by skipping the remaining input sequence after that first event. RC-training also significantly reduces time-to-insight during inference, with a minimal decrease in accuracy. The desired speed-accuracy trade-off is tunable by varying the threshold or a regularization parameter that rewards output entropy. We demonstrate these in two toy problems of sequence classification, and in a temporally-encoded MNIST dataset where our RC model achieves 99.19% accuracy after the first input time-step, outperforming the state of the art in temporal coding with SNNs, as well as in spoken-word classification of Google Speech Commands, outperforming non-RC-trained early inference with LSTMs.

Methods that combine local and global features have recently shown excellent performance on multiple challenging deep image retrieval benchmarks, but their use of local features raises at least two issues. First, these local features simply boil down to the localized map activations of a neural network, and hence can be extremely redundant. Second, they are typically trained with a global loss that only acts on top of an aggregation of local features; by contrast, testing is based on local feature matching, which creates a discrepancy between training and testing. In this paper, we propose a novel architecture for deep image retrieval, based solely on mid-level features that we call Super-features. These Super-features are constructed by an iterative attention module and constitute an ordered set in which each element focuses on a localized and discriminant image pattern. For training, they require only image labels. A contrastive loss operates directly at the level of Super-features and focuses on those that match across images. A second complementary loss encourages diversity. Experiments on common landmark retrieval benchmarks validate that Super-features substantially outperform state-of-the-art methods when using the same number of features, and only require a significantly smaller memory footprint to match their performance. Code and models are available at: https://github.com/naver/FIRe.

Neural Processes (NPs) consider a task as a function realized from a stochastic process and flexibly adapt to unseen tasks through inference on functions. However, naive NPs can model data from only a single stochastic process and are designed to infer each task independently. Since many real-world data represent a set of correlated tasks from multiple sources (e.g., multiple attributes and multi-sensor data), it is beneficial to infer them jointly and exploit the underlying correlation to improve the predictive performance.To this end, we propose Multi-Task Neural Processes (MTNPs), an extension of NPs designed to jointly infer tasks realized from multiple stochastic processes. We build MTNPs in a hierarchical way such that inter-task correlation is considered by conditioning all per-task latent variables on a single global latent variable. In addition, we further design our MTNPs so that they can address multi-task settings with incomplete data (i.e., not all tasks share the same set of input points), which has high practical demands in various applications.Experiments demonstrate that MTNPs can successfully model multiple tasks jointly by discovering and exploiting their correlations in various real-world data such as time series of weather attributes and pixel-aligned visual modalities. We release our code at https://github.com/GitGyun/multitaskneural_processes.

Principal component analysis is a simple yet useful dimensionality reduction technique in modern machine learning pipelines. In consequential domains such as college admission, healthcare and credit approval, it is imperative to take into account emerging criteria such as the fairness and the robustness of the learned projection. In this paper, we propose a distributionally robust optimization problem for principal component analysis which internalizes a fairness criterion in the objective function. The learned projection thus balances the trade-off between the total reconstruction error and the reconstruction error gap between subgroups, taken in the min-max sense over all distributions in a moment-based ambiguity set. The resulting optimization problem over the Stiefel manifold can be efficiently solved by a Riemannian subgradient descent algorithm with a sub-linear convergence rate. Our experimental results on real-world datasets show the merits of our proposed method over state-of-the-art baselines.

We propose GRAph Neural Diffusion with a source term (GRAND++) for graph deep learning with a limited number of labeled nodes, i.e., low-labeling rate. GRAND++ is a class of continuous-depth graph deep learning architectures whose theoretical underpinning is the diffusion process on graphs with a source term. The source term guarantees two interesting theoretical properties of GRAND++: (i) the representation of graph nodes, under the dynamics of GRAND++, will not converge to a constant vector over all nodes even as the time goes to infinity, which mitigates the over-smoothing issue of graph neural networks and enables graph learning in very deep architectures. (ii) GRAND++ can provide accurate classification even when the model is trained with a very limited number of labeled training data. We experimentally verify the above two advantages on various graph deep learning benchmark tasks, showing a significant improvement over many existing graph neural networks.

Despite the tremendous empirical success of deep learning models to solve various learning tasks, our theoretical understanding of their generalization ability is very limited. Classical generalization bounds based on tools such as the VC dimension or Rademacher complexity, are so far unsuitable for deep models and it is doubtful that these techniques can yield tight bounds even in the most idealistic settings~\citep{nagarajan2019uniform}. In this work, we instead revisit the concept of leave-one-out (LOO) error to measure the generalization ability of deep models in the so-called kernel regime. While popular in statistics, the LOO error has been largely overlooked in the context of deep learning. By building upon the recently established connection between neural networks and kernel learning, we leverage the closed-form expression for the leave-one-out error, giving us access to an efficient proxy for the test error. We show both theoretically and empirically that the leave-one-out error is capable of capturing various phenomena in generalization theory, such as double descent, random labels or transfer learning.Our work therefore demonstrates that the leave-one-out error provides a tractable way to estimate the generalization ability of deep neural networks in the kernel regime, opening the door to potential, new research directions in the field of generalization.

For robots operating in the real world, it is desirable to learn reusable abstract behaviours that can effectively be transferred across numerous tasks and scenarios.We propose an approach to learn skills from data using a hierarchical mixture latent variable model.Our method exploits a multi-level hierarchy of both discrete and continuous latent variables, to model a discrete set of abstract high-level behaviours while allowing for variance in how they are executed.We demonstrate in manipulation domains that the method can effectively cluster offline data into distinct, executable behaviours, while retaining the flexibility of a continuous latent variable model.The resulting skills can be transferred to new tasks, unseen objects, and from state to vision-based policies, yielding significantly better sample efficiency and asymptotic performance compared to existing skill- and imitation-based methods.We also perform further analysis showing how and when the skills are most beneficial: they encourage directed exploration to cover large regions of the state space relevant to the task, making them most effective in challenging sparse-reward settings.

Model-agnostic meta-learning (MAML) is arguably one of the most popular meta-learning algorithms nowadays.Nevertheless, its performance on few-shot classification is far behind many recent algorithms dedicated to the problem. In this paper, we point out several key facets of how to train MAML to excel in few-shot classification. First, we find that MAML needs a large number of gradient steps in its inner loop update, which contradicts its common usage in few-shot classification. Second, we find that MAML is sensitive to the class label assignments during meta-testing. Concretely, MAML meta-trains the initialization of an $N$-way classifier. These $N$ ways, during meta-testing, then have "$N!$" different permutations to be paired with a few-shot task of $N$ novel classes. We find that these permutations lead to a huge variance of accuracy, making MAML unstable in few-shot classification. Third, we investigate several approaches to make MAML permutation-invariant, among which meta-training a single vector to initialize all the $N$ weight vectors in the classification head performs the best. On benchmark datasets like MiniImageNet and TieredImageNet, our approach, which we name UNICORN-MAML, performs on a par with or even outperforms many recent few-shot classification algorithms, without sacrificing MAML's simplicity.

3D object detection is a fundamental and challenging task for 3D scene understanding, and the monocular-based methods can serve as an economical alternative to the stereo-based or LiDAR-based methods. However, accurately locating objects in the 3D space from a single image is extremely difficult due to the lack of spatial cues. To mitigate this issue, we propose a simple and effective scheme to introduce the spatial information from LiDAR signals to the monocular 3D detectors, without introducing any extra cost in the inference phase. In particular, we first project the LiDAR signals into the image plane and align them with the RGB images. After that, we use the resulting data to train a 3D detector (LiDAR Net) using the same architecture as the baseline model. Finally, this LiDAR Net can serve as the teacher to transfer the learned knowledge to the baseline model. Experimental results show that the proposed method can significantly boost the performance of the baseline model and ranks the $1^{st}$ place among all monocular-based methods on the KITTI benchmark. Besides, extensive ablation studies are conducted, which further prove the effectiveness of each part of our designs and illustrate what the baseline model has learned from the LiDAR Net.