mtybilly/Instruct2DS huggingface dataset:
Exponential Graph is Provably Efficient for Decentralized Deep Training
Authors: Kun Yuan, Yiming Chen, Hanbin Hu, PAN PAN, Wotao Yin Bicheng Ying
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Decentralized SGD is an emerging training method for deep learning known for its much less (thus faster) communication per iteration, which relaxes the averaging step in parallel SGD to inexact averaging. The less exact the averaging is, however, the more the total iterations the training needs to take. Therefore, the key to making decentralized SGD efficient is to realize nearly-exact averaging using little communication. This requires a skillful choice of communication topology, which is an under-studied topic in decentralized optimization.In this paper, we study so-called exponential graphs where every node is connected to $O(\log(n))$ neighbors and $n$ is the total number of nodes. This work proves such graphs can lead to both fast communication and effective averaging simultaneously. We also discover that a sequence of $\log(n)$ one-peer exponential graphs, in which each node communicates to one single neighbor per iteration, can together achieve exact averaging. This favorable property enables one-peer exponential graph to average as effective as its static counterpart but communicates more efficiently. We apply these exponential graphs in decentralized (momentum) SGD to obtain the state-of-the-art balance between per-iteration communication and iteration complexity among all commonly-used topologies. Experimental results on a variety of tasks and models demonstrate that decentralized (momentum) SGD over exponential graphs promises both fast and high-quality training. Our code is implemented through BlueFog and available at https://github.com/Bluefog-Lib/NeurIPS2021-Exponential-Graph.
CLIP-It! Language-Guided Video Summarization
Authors: Anna Rohrbach, Trevor Darrell Medhini Narasimhan
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: A generic video summary is an abridged version of a video that conveys the whole story and features the most important scenes. Yet the importance of scenes in a video is often subjective, and users should have the option of customizing the summary by using natural language to specify what is important to them. Further, existing models for fully automatic generic summarization have not exploited available language models, which can serve as an effective prior for saliency. This work introduces CLIP-It, a single framework for addressing both generic and query-focused video summarization, typically approached separately in the literature. We propose a language-guided multimodal transformer that learns to score frames in a video based on their importance relative to one another and their correlation with a user-defined query (for query-focused summarization) or an automatically generated dense video caption (for generic video summarization). Our model can be extended to the unsupervised setting by training without ground-truth supervision. We outperform baselines and prior work by a significant margin on both standard video summarization datasets (TVSum and SumMe) and a query-focused video summarization dataset (QFVS). Particularly, we achieve large improvements in the transfer setting, attesting to our method's strong generalization capabilities.
Learning Treatment Effects in Panels with General Intervention Patterns
Authors: Andrew Li, Tianyi Peng Vivek Farias
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The problem of causal inference with panel data is a central econometric question. The following is a fundamental version of this problem: Let $M^*$ be a low rank matrix and $E$ be a zero-mean noise matrix. For a `treatment' matrix $Z$ with entries in $\{0,1\}$ we observe the matrix $O$ with entries $O_{ij} := M^*_{ij} + E_{ij} + \mathcal{T}_{ij} Z_{ij}$ where $\mathcal{T}_{ij} $ are unknown, heterogenous treatment effects. The problem requires we estimate the average treatment effect $\tau^* := \sum_{ij} \mathcal{T}_{ij} Z_{ij} / \sum_{ij} Z_{ij}$. The synthetic control paradigm provides an approach to estimating $\tau^*$ when $Z$ places support on a single row. This paper extends that framework to allow rate-optimal recovery of $\tau^*$ for general $Z$, thus broadly expanding its applicability. Our guarantees are the first of their type in this general setting. Computational experiments on synthetic and real-world data show a substantial advantage over competing estimators.
Lossy Compression for Lossless Prediction
Authors: Benjamin Bloem-Reddy, Karen Ullrich, Chris J Maddison Yann Dubois
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Most data is automatically collected and only ever "seen" by algorithms. Yet, data compressors preserve perceptual fidelity rather than just the information needed by algorithms performing downstream tasks. In this paper, we characterize the bit-rate required to ensure high performance on all predictive tasks that are invariant under a set of transformations, such as data augmentations. Based on our theory, we design unsupervised objectives for training neural compressors. Using these objectives, we train a generic image compressor that achieves substantial rate savings (more than 1000x on ImageNet) compared to JPEG on 8 datasets, without decreasing downstream classification performance.
From Optimality to Robustness: Adaptive Re-Sampling Strategies in Stochastic Bandits
Authors: Patrick Saux, Odalric-Ambrym Maillard Dorian Baudry
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The stochastic multi-arm bandit problem has been extensively studied under standard assumptions on the arm's distribution (e.g bounded with known support, exponential family, etc). These assumptions are suitable for many real-world problems but sometimes they require knowledge (on tails for instance) that may not be precisely accessible to the practitioner, raising the question of the robustness of bandit algorithms to model misspecification. In this paper we study a generic \emph{Dirichlet Sampling} (DS) algorithm, based on pairwise comparisons of empirical indices computed with \textit{re-sampling} of the arms' observations and a data-dependent \textit{exploration bonus}. We show that different variants of this strategy achieve provably optimal regret guarantees when the distributions are bounded and logarithmic regret for semi-bounded distributions with a mild quantile condition. We also show that a  simple tuning achieve robustness with respect to a large class of unbounded distributions, at the cost of slightly worse than logarithmic asymptotic regret. We finally provide numerical experiments showing the merits of DS in a decision-making problem on synthetic agriculture data.
CCVS: Context-aware Controllable Video Synthesis
Authors: Jean Ponce, Cordelia Schmid Guillaume Le Moing
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: This presentation introduces a self-supervised learning approach to the synthesis of new videos clips from old ones, with several new key elements for improved spatial resolution and realism: It conditions the synthesis process on contextual information for temporal continuity and ancillary information for fine control. The prediction model is doubly autoregressive, in the latent space of an autoencoder for forecasting, and in image space for updating contextual information, which is also used to enforce spatio-temporal consistency through a learnable optical flow module. Adversarial training of the autoencoder in the appearance and temporal domains is used to further improve the realism of its output. A quantizer inserted between the encoder and the transformer in charge of forecasting future frames in latent space (and its inverse inserted between the transformer and the decoder) adds even more flexibility by affording simple mechanisms for handling multimodal ancillary information for controlling the synthesis process (e.g., a few sample frames, an audio track, a trajectory in image space) and taking into account the intrinsically uncertain nature of the future by allowing multiple predictions. Experiments with an implementation of the proposed approach give very good qualitative and quantitative results on multiple tasks and standard benchmarks.
An Online Riemannian PCA for Stochastic Canonical Correlation Analysis
Authors: Rudrasis Chakraborty, Vikas Singh Zihang Meng
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present an efficient stochastic algorithm (RSG+) for canonical correlation analysis (CCA) using a reparametrization of the projection matrices. We show how this reparametrization (into structured matrices), simple in hindsight, directly presents an opportunity to repurpose/adjust mature techniques for numerical optimization on Riemannian manifolds. Our developments nicely complement existing methods for this problem which either require $O(d^3)$ time complexity per iteration with $O(\frac{1}{\sqrt{t}})$ convergence rate (where $d$ is the dimensionality) or only extract the top $1$ component with $O(\frac{1}{t})$ convergence rate. In contrast, our algorithm offers a strict improvement for this classical problem: it achieves $O(d^2k)$ runtime complexity per iteration for extracting the top $k$ canonical components with $O(\frac{1}{t})$ convergence rate. While the paper primarily focuses on the formulation and technical analysis of its properties, our experiments show that the empirical behavior on common datasets is quite promising, We also explore a potential application in training fair models where the label of protected attribute is missing or otherwise unavailable.
Predify: Augmenting deep neural networks with brain-inspired predictive coding dynamics
Authors: Milad Mozafari, Callum Biggs O'May, B. ADOR, Andrea Alamia, Rufin VanRullen Bhavin Choksi
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Deep neural networks excel at image classification, but their performance is far less robust to input perturbations than human perception. In this work we explore whether this shortcoming may be partly addressed by incorporating brain-inspired recurrent dynamics in deep convolutional networks. We take inspiration from a popular framework in neuroscience: "predictive coding". At each layer of the hierarchical model, generative feedback "predicts" (i.e., reconstructs) the pattern of activity in the previous layer. The reconstruction errors are used to iteratively update the network’s representations across timesteps, and to optimize the network's feedback weights over the natural image dataset--a form of unsupervised training. We show that implementing this strategy into two popular networks, VGG16 and EfficientNetB0, improves their robustness against various corruptions and adversarial attacks. We hypothesize that other feedforward networks could similarly benefit from the proposed framework. To promote research in this direction, we provide an open-sourced PyTorch-based package called \textit{Predify}, which can be used to implement and investigate the impacts of the predictive coding dynamics in any convolutional neural network.
Deep Extrapolation for Attribute-Enhanced Generation
Authors: Ali Madani, Ben Krause, Nikhil Naik Alvin Chan
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Attribute extrapolation in sample generation is challenging for deep neural networks operating beyond the training distribution. We formulate a new task for extrapolation in sequence generation, focusing on natural language and proteins, and propose GENhance, a generative framework that enhances attributes through a learned latent space. Trained on movie reviews and a computed protein stability dataset, GENhance can generate strongly-positive text reviews and highly stable protein sequences without being exposed to similar data during training. We release our benchmark tasks and models to contribute to the study of generative modeling extrapolation and data-driven design in biology and chemistry.
Generalized DataWeighting via Class-Level Gradient Manipulation
Authors: Shuhao Zheng, Xi Chen, Erqun Dong, Xue (Steve) Liu, Hao Liu, Dejing Dou Can Chen
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Label noise and class imbalance are two major issues coexisting in real-world datasets. To alleviate the two issues, state-of-the-art methods reweight each instance by leveraging a small amount of clean and unbiased data. Yet, these methods overlook class-level information within each instance, which can be further utilized to improve performance. To this end, in this paper, we propose Generalized Data Weighting (GDW) to simultaneously mitigate label noise and class imbalance by manipulating gradients at the class level. To be specific, GDW unrolls the loss gradient to class-level gradients by the chain rule and reweights the flow of each gradient separately. In this way, GDW achieves remarkable performance improvement on both issues. Aside from the performance gain, GDW efficiently obtains class-level weights without introducing any extra computational cost compared with instance weighting methods. Specifically, GDW performs a gradient descent step on class-level weights, which only relies on intermediate gradients. Extensive experiments in various settings verify the effectiveness of GDW. For example, GDW outperforms state-of-the-art methods by $2.56\%$ under the $60\%$ uniform noise setting in CIFAR10. Our code is available at https://github.com/GGchen1997/GDW-NIPS2021.
Slow Learning and Fast Inference: Efficient Graph Similarity Computation via Knowledge Distillation
Authors: Handong Zhao, Lichen Wang, Huan Wang, Yulun Zhang, Yun Fu Can Qin
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Graph Similarity Computation (GSC) is essential to wide-ranging graph applications such as retrieval, plagiarism/anomaly detection, etc. The exact computation of graph similarity, e.g., Graph Edit Distance (GED), is an NP-hard problem that cannot be exactly solved within an adequate time given large graphs. Thanks to the strong representation power of graph neural network (GNN), a variety of GNN-based inexact methods emerged. To capture the subtle difference across graphs, the key success is designing the dense interaction with features fusion at the early stage, which, however, is a trade-off between speed and accuracy. For slow learning of graph similarity, this paper proposes a novel early-fusion approach by designing a co-attention-based feature fusion network on multilevel GNN features. To further improve the speed without much accuracy drop, we introduce an efficient GSC solution by distilling the knowledge from the slow early-fusion model to the student one for fast inference. Such a student model also enables the offline collection of individual graph embeddings, speeding up the inference time in orders. To address the instability through knowledge transfer, we decompose the dynamic joint embedding into the static pseudo individual ones for precise teacher-student alignment. The experimental analysis on the real-world datasets demonstrates the superiority of our approach over the state-of-the-art methods on both accuracy and efficiency. Particularly, we speed up the prior art by more than 10x on the benchmark AIDS data.
Meta Learning Backpropagation And Improving It
Authors: Jürgen Schmidhuber Louis Kirsch
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Many concepts have been proposed for meta learning with neural networks (NNs), e.g., NNs that learn to reprogram fast weights, Hebbian plasticity, learned learning rules, and meta recurrent NNs. Our Variable Shared Meta Learning (VSML) unifies the above and demonstrates that simple weight-sharing and sparsity in an NN is sufficient to express powerful learning algorithms (LAs) in a reusable fashion. A simple implementation of VSML where the weights of a neural network are replaced by tiny LSTMs allows for implementing the backpropagation LA solely by running in forward-mode. It can even meta learn new LAs that differ from online backpropagation and generalize to datasets outside of the meta training distribution without explicit gradient calculation. Introspection reveals that our meta learned LAs learn through fast association in a way that is qualitatively different from gradient descent.
Posterior Meta-Replay for Continual Learning
Authors: Maria Cervera, Francesco D'Angelo, Johannes von Oswald, Regina Traber, Benjamin Ehret, Seijin Kobayashi, Benjamin F. Grewe, João Sacramento Christian Henning
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Learning a sequence of tasks without access to i.i.d. observations is a widely studied form of continual learning (CL) that remains challenging. In principle, Bayesian learning directly applies to this setting, since recursive and one-off Bayesian updates yield the same result. In practice, however, recursive updating often leads to poor trade-off solutions across tasks because approximate inference is necessary for most models of interest. Here, we describe an alternative Bayesian approach where task-conditioned parameter distributions are continually inferred from data. We offer a practical deep learning implementation of our framework based on probabilistic task-conditioned hypernetworks, an approach we term posterior meta-replay. Experiments on standard benchmarks show that our probabilistic hypernetworks compress sequences of posterior parameter distributions with virtually no forgetting. We obtain considerable performance gains compared to existing Bayesian CL methods, and identify task inference as our major limiting factor. This limitation has several causes that are independent of the considered sequential setting, opening up new avenues for progress in CL.
Optimizing Reusable Knowledge for Continual Learning via Metalearning
Authors: Alain Raymond, Alvaro Soto Julio Hurtado
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: When learning tasks over time, artificial neural networks suffer from a problem known as Catastrophic Forgetting (CF). This happens when the weights of a network are overwritten during the training of a new task causing forgetting of old information. To address this issue, we propose MetA Reusable Knowledge or MARK, a new method that fosters weight reusability instead of overwriting when learning a new task. Specifically, MARK keeps a set of shared weights among tasks. We envision these shared weights as a common Knowledge Base (KB) that is not only used to learn new tasks, but also enriched with new knowledge as the model learns new tasks. Key components behind MARK are two-fold. On the one hand, a metalearning approach provides the key mechanism to incrementally enrich the KB with new knowledge and to foster weight reusability among tasks. On the other hand, a set of trainable masks provides the key mechanism to selectively choose from the KB relevant weights to solve each task. By using MARK, we achieve state of the art results in several popular benchmarks, surpassing the best performing methods in terms of average accuracy by over 10% on the 20-Split-MiniImageNet dataset, while achieving almost zero forgetfulness using 55% of the number of parameters. Furthermore, an ablation study provides evidence that, indeed, MARK is learning reusable knowledge that is selectively used by each task.
A sampling-based circuit for optimal decision making
Authors: Cristina Savin Camille Rullán Buxó
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Many features of human and animal behavior can be understood in the framework of Bayesian inference and optimal decision making, but the biological substrate of such processes is not fully understood. Neural sampling provides a flexible code for probabilistic inference in high dimensions and explains key features of sensory responses under experimental manipulations of uncertainty. However, since it encodes uncertainty implicitly, across time and neurons, it remains unclear how such representations can be used for decision making. Here we propose a spiking network model that maps neural samples of a task-specific marginal distribution into an instantaneous representation of uncertainty via a procedure inspired by online  kernel density estimation, so that its output can be readily used for decision making. Our model is consistent with experimental results at the level of single neurons and populations, and makes predictions for how neural responses and decisions could be modulated by uncertainty and prior biases. More generally, our work brings together conflicting perspectives on probabilistic brain computation.
Compressed Video Contrastive Learning
Authors: Mingyu Ding, Haoyu Lu, Nanyi Fei, Zhiwu Lu, Ji-Rong Wen, Ping Luo Yuqi Huo
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: This work concerns self-supervised video representation learning (SSVRL), one topic that has received much attention recently. Since videos are storage-intensive and contain a rich source of visual content, models designed for SSVRL are expected to be storage- and computation-efficient, as well as effective. However, most existing methods only focus on one of the two objectives, failing to consider both at the same time. In this work, for the first time, the seemingly contradictory goals are simultaneously achieved by exploiting compressed videos and capturing mutual information between two input streams. Specifically, a novel Motion Vector based Cross Guidance Contrastive learning approach (MVCGC) is proposed. For storage and computation efficiency, we choose to directly decode RGB frames and motion vectors (that resemble low-resolution optical flows) from compressed videos on-the-fly. To enhance the representation ability of the motion vectors, hence the effectiveness of our method, we design a cross guidance contrastive learning algorithm based on multi-instance InfoNCE loss, where motion vectors can take supervision signals from RGB frames and vice versa. Comprehensive experiments on two downstream tasks show that our MVCGC yields new state-of-the-art while being significantly more efficient than its competitors.
Uniform-PAC Bounds for Reinforcement Learning with Linear Function Approximation
Authors: Dongruo Zhou, Quanquan Gu Jiafan He
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study reinforcement learning (RL) with linear function approximation. Existing algorithms for this problem only have high-probability regret and/or Probably Approximately Correct (PAC) sample complexity guarantees, which cannot guarantee the convergence to the optimal policy. In this paper, in order to overcome the limitation of existing algorithms, we propose a new algorithm called FLUTE, which enjoys uniform-PAC convergence to the optimal policy with high probability. The uniform-PAC guarantee is the strongest possible guarantee for reinforcement learning in the literature, which can directly imply both PAC and high probability regret bounds, making our algorithm superior to all existing algorithms with linear function approximation. At the core of our algorithm is a novel minimax value function estimator and a multi-level partition scheme to select the training samples from historical observations. Both of these techniques are new and of independent interest.
Attention Bottlenecks for Multimodal Fusion
Authors: Shan Yang, Anurag Arnab, Aren Jansen, Cordelia Schmid, Chen Sun Arsha Nagrani
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Humans perceive the world by concurrently processing and fusing high-dimensional inputs from multiple modalities such as vision and audio.  Machine perception models, in stark contrast, are typically modality-specific and optimised for unimodal benchmarks.A common approach for building multimodal models is to simply combine multiple of these modality-specific architectures using late-stage fusion of final representations or predictions ('late-fusion').Instead, we introduce a novel transformer based architecture that uses 'attention bottlenecks' for modality fusion at multiple layers. Compared to traditional pairwise self-attention,  these bottlenecks force information between different modalities to pass through a small number of '`bottleneck' latent units, requiring the model to collate and condense the most relevant information in each modality and only share what is necessary. We find that such a strategy improves fusion performance, at the same time reducing computational cost. We conduct thorough ablation studies, and achieve state-of-the-art results on multiple audio-visual classification benchmarks including Audioset, Epic-Kitchens and VGGSound. All code and models will be released.
Convergence of adaptive algorithms for constrained weakly convex optimization
Authors: Yura Malitsky, Volkan Cevher Ahmet Alacaoglu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We analyze the adaptive first order algorithm AMSGrad, for solving a constrained stochastic optimization problem with a weakly convex objective. We prove the $\mathcal{\tilde O}(t^{-1/2})$ rate of convergence for the squared norm of the gradient of Moreau envelope, which is the standard stationarity measure for this class of problems. It matches the known rates that adaptive algorithms enjoy for the specific case of unconstrained smooth nonconvex stochastic optimization. Our analysis works with mini-batch size of $1$, constant first and second order moment parameters, and possibly unbounded optimization domains. Finally, we illustrate the applications and extensions of our results to specific problems and algorithms.
On the Convergence of Step Decay Step-Size for Stochastic Optimization
Authors: Sindri Magnússon, Mikael Johansson Xiaoyu Wang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The convergence of stochastic gradient descent is highly dependent on the step-size, especially on non-convex problems such as neural network training. Step decay step-size schedules (constant and then cut) are widely used in practice because of their excellent convergence and generalization qualities, but their theoretical properties are not yet well understood. We provide convergence results for step decay in the non-convex regime, ensuring that the gradient norm vanishes at an $\mathcal{O}(\ln T/\sqrt{T})$ rate. We also provide near-optimal (and sometimes provably tight) convergence guarantees for general, possibly non-smooth, convex and strongly convex problems. The practical efficiency of the step decay step-size is demonstrated in several large-scale deep neural network training tasks.
BernNet: Learning Arbitrary Graph Spectral Filters via Bernstein Approximation
Authors: Zhewei Wei, zengfeng Huang, Hongteng Xu Mingguo He
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Many representative graph neural networks, $e.g.$, GPR-GNN and ChebNet, approximate graph convolutions with graph spectral filters. However, existing work either applies predefined filter weights or learns them without necessary constraints, which may lead to oversimplified or ill-posed filters. To overcome these issues, we propose $\textit{BernNet}$, a novel graph neural network with theoretical support that provides a simple but effective scheme for designing and learning arbitrary graph spectral filters. In particular, for any filter over the normalized Laplacian spectrum of a graph, our BernNet estimates it by an order-$K$ Bernstein polynomial approximation and designs its spectral property by setting the coefficients of the Bernstein basis. Moreover, we can learn the coefficients (and the corresponding filter weights) based on observed graphs and their associated signals and thus achieve the BernNet specialized for the data. Our experiments demonstrate that BernNet can learn arbitrary spectral filters, including complicated band-rejection and comb filters, and it achieves superior performance in real-world graph modeling tasks. Code is available at https://github.com/ivam-he/BernNet.
Co-evolution Transformer for Protein Contact Prediction
Authors: Fusong Ju, Jianwei Zhu, Liang He, Bin Shao, Nanning Zheng, Tie-Yan Liu He Zhang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Proteins are the main machinery of life and protein functions are largely determined by their 3D structures. The measurement of the pairwise proximity between amino acids of a protein, known as inter-residue contact map, well characterizes the structural information of a protein. Protein contact prediction (PCP) is an essential building block of many protein structure related applications.  The prevalent approach to contact prediction is based on estimating the inter-residue contacts using hand-crafted coevolutionary features derived from multiple sequence alignments (MSAs). To mitigate the information loss caused by hand-crafted features, some recently proposed methods try to learn residue co-evolutions directly from MSAs. These methods generally derive coevolutionary features by aggregating the learned residue representations from individual sequences with equal weights, which is inconsistent with the premise that residue co-evolutions are a reflection of collective covariation patterns of numerous homologous proteins.  Moreover, non-homologous residues and gaps commonly exist in MSAs. By aggregating features from all homologs equally, the non-homologous information may cause misestimation of the residue co-evolutions.  To overcome these issues, we propose an attention-based architecture, Co-evolution Transformer (CoT), for PCP. CoT jointly considers the information from all homologous sequences in the MSA to better capture global coevolutionary patterns. To mitigate the influence of the non-homologous information, CoT selectively aggregates the features from different homologs by assigning smaller weights to non-homologous sequences or residue pairs.  Extensive experiments on two rigorous benchmark datasets demonstrate the effectiveness of CoT. In particular, CoT achieves a $51.6\%$ top-L long-range precision score for the Free Modeling (FM) domains on the CASP14 benchmark, which outperforms the winner group of CASP14 contact prediction challenge by $9.8\%$.
Unsupervised Foreground Extraction via Deep Region Competition
Authors: Sirui Xie, Xiaojian Ma, Yixin Zhu, Ying Nian Wu, Song-Chun Zhu Peiyu Yu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present Deep Region Competition (DRC), an algorithm designed to extract foreground objects from images in a fully unsupervised manner. Foreground extraction can be viewed as a special case of generic image segmentation that focuses on identifying and disentangling objects from the background. In this work, we rethink the foreground extraction by reconciling energy-based prior with generative image modeling in the form of Mixture of Experts (MoE), where we further introduce the learned pixel re-assignment as the essential inductive bias to capture the regularities of background regions. With this modeling, the foreground-background partition can be naturally found through Expectation-Maximization (EM). We show that the proposed method effectively exploits the interaction between the mixture components during the partitioning process, which closely connects to region competition, a seminal approach for generic image segmentation. Experiments demonstrate that DRC exhibits more competitive performances on complex real-world data and challenging multi-object scenes compared with prior methods. Moreover, we show empirically that DRC can potentially generalize to novel foreground objects even from categories unseen during training.
Leveraging Spatial and Temporal Correlations in Sparsified Mean Estimation
Authors: Ankur Mallick, Advait Gadhikar, Swanand Kadhe, Gauri Joshi Divyansh Jhunjhunwala
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the problem of estimating at a central server the mean of a set of vectors distributed across several nodes (one vector per node). When the vectors are high-dimensional, the communication cost of sending entire vectors may be prohibitive, and it may be imperative for them to use sparsification techniques. While most existing work on sparsified mean estimation is agnostic to the characteristics of the data vectors, in many practical applications such as federated learning, there may be spatial correlations (similarities in the vectors sent by different nodes) or temporal correlations (similarities in the data sent by a single node over different iterations of the algorithm) in the data vectors. We leverage these correlations by simply modifying the decoding method used by the server to estimate the mean. We provide an analysis of the resulting estimation error as well as experiments for PCA, K-Means and Logistic Regression, which show that our estimators consistently outperform more sophisticated and expensive sparsification methods.
Last-iterate Convergence in Extensive-Form Games
Authors: Christian Kroer, Haipeng Luo Chung-Wei Lee
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Regret-based algorithms are highly efficient at finding approximate Nash equilibria in sequential games such as poker games. However, most regret-based algorithms, including counterfactual regret minimization (CFR) and its variants, rely on iterate averaging to achieve convergence.  Inspired by recent advances on last-iterate convergence of optimistic algorithms in zero-sum normal-form games, we study this phenomenon in sequential games, and provide a comprehensive study of last-iterate convergence for zero-sum extensive-form games with perfect recall (EFGs), using various optimistic regret-minimization algorithms over treeplexes. This includes algorithms using the vanilla entropy or squared Euclidean norm regularizers, as well as their dilated versions which admit more efficient implementation. In contrast to CFR, we show that all of these algorithms enjoy last-iterate convergence, with some of them even converging exponentially fast. We also provide experiments to further support our theoretical results.
Class-Incremental Learning via Dual Augmentation
Authors: Zhen Cheng, Xu-yao Zhang, Cheng-lin Liu Fei Zhu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Deep learning systems typically suffer from catastrophic forgetting of past knowledge when acquiring new skills continually. In this paper, we emphasize two dilemmas, representation bias and classifier bias in class-incremental learning, and present a simple and novel approach that employs explicit class augmentation (classAug) and implicit semantic augmentation (semanAug) to address the two biases, respectively. On the one hand, we propose to address the representation bias by learning transferable and diverse representations. Specifically, we investigate the feature representations in incremental learning based on spectral analysis and present a simple technique called classAug, to let the model see more classes during training for learning representations transferable across classes. On the other hand, to overcome the classifier bias, semanAug implicitly involves the simultaneous generating of an infinite number of instances of old classes in the deep feature space, which poses tighter constraints to maintain the decision boundary of previously learned classes. Without storing any old samples, our method can perform comparably with representative data replay based approaches.
Robust and Fully-Dynamic Coreset for Continuous-and-Bounded Learning (With Outliers) Problems
Authors: Yiwen Guo, Hu Ding Zixiu Wang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: In many machine learning tasks, a common approach for dealing with large-scale data is to build a small summary, {\em e.g.,} coreset,  that can efficiently represent the original input. However, real-world datasets usually contain outliers and most existing coreset construction methods are not resilient against outliers (in particular, an outlier can be located arbitrarily in the space by an adversarial attacker). In this paper, we propose a novel robust coreset method for the {\em continuous-and-bounded learning} problems (with outliers) which includes a broad range of popular optimization objectives in machine learning, {\em e.g.,} logistic regression and $ k $-means clustering. Moreover, our robust coreset  can be efficiently maintained in fully-dynamic environment. To the best of our knowledge, this is the first robust and fully-dynamic coreset construction method for these optimization problems. Another highlight is that our coreset size can depend on the doubling dimension of the parameter space, rather than the VC dimension of the objective function which could be very large or even challenging to compute. Finally, we conduct the experiments on real-world datasets to evaluate the effectiveness of our proposed robust coreset method.
Rethinking and Reweighting the Univariate Losses for Multi-Label Ranking: Consistency and Generalization
Authors: Chongxuan LI, Kun Xu, Jun Zhu Guoqiang Wu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The (partial) ranking loss is a commonly used evaluation measure for multi-label classification, which is usually optimized with convex surrogates for computational efficiency. Prior theoretical efforts on multi-label ranking mainly focus on (Fisher) consistency analyses. However, there is a gap between existing theory and practice --- some inconsistent pairwise losses can lead to promising performance, while some consistent univariate losses usually have no clear superiority in practice. To take a step towards filling up this gap, this paper presents a systematic study from two complementary perspectives of consistency and generalization error bounds of learning algorithms. We theoretically find two key factors of the distribution (or dataset) that affect the learning guarantees of algorithms: the instance-wise class imbalance and the label size $c$. Specifically, in an extremely imbalanced case, the algorithm with the consistent univariate loss has an error bound of $O(c)$, while the one with the inconsistent pairwise loss depends on $O(\sqrt{c})$ as shown in prior work. This may shed light on the superior performance of pairwise methods in practice, where real datasets are usually highly imbalanced. Moreover, we present an inconsistent reweighted univariate loss-based algorithm that enjoys an error bound of $O(\sqrt{c})$ for promising performance as well as the computational efficiency of univariate losses. Finally, experimental results confirm our theoretical findings.
Fair Clustering Under a Bounded Cost
Authors: Brian Brubach, Aravind Srinivasan, John Dickerson Seyed Esmaeili
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Clustering is a fundamental unsupervised learning problem where a dataset is partitioned into clusters that consist of nearby points in a metric space. A recent variant, fair clustering, associates a color with each point representing its group membership and requires that each color has (approximately) equal representation in each cluster to satisfy group fairness. In this model, the cost of the clustering objective increases due to enforcing fairness in the algorithm. The relative increase in the cost, the ```````''price of fairness,'' can indeed be unbounded. Therefore, in this paper we propose to treat an upper bound on the clustering objective as a constraint on the clustering problem, and to maximize equality of representation subject to it. We consider two fairness objectives: the group utilitarian objective and the group egalitarian objective, as well as the group leximin objective which generalizes the group egalitarian objective. We derive fundamental lower bounds on the approximation of the utilitarian and egalitarian objectives and introduce algorithms with provable guarantees for them. For the leximin objective we introduce an effective heuristic algorithm. We further derive impossibility results for other natural fairness objectives. We conclude with experimental results on real-world datasets that demonstrate the validity of our algorithms.
Improving Calibration through the Relationship with Adversarial Robustness
Authors: Xuezhi Wang, Alex Beutel, Ed Chi Yao Qin
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Neural networks lack adversarial robustness, i.e., they are vulnerable to adversarial examples that through small perturbations to inputs cause incorrect predictions. Further, trust is undermined when models give miscalibrated predictions, i.e.,  the predicted probability is not a good indicator of how much we should trust our model. In this paper, we study the connection between adversarial robustness and calibration and find that the inputs for which the model is sensitive to small perturbations (are easily attacked) are more likely to have poorly calibrated predictions. Based on this insight, we examine if calibration can be improved by addressing those adversarially unrobust inputs. To this end, we propose Adversarial Robustness based Adaptive Label Smoothing (AR-AdaLS) that integrates the correlations of adversarial robustness and calibration into training by adaptively softening labels for an example based on how easily it can be attacked by an adversary. We find that our method, taking the adversarial robustness of the in-distribution data into consideration, leads to better calibration over the model even under distributional shifts. In addition, AR-AdaLS can also be applied to an ensemble model to further improve model calibration.
Credal Self-Supervised Learning
Authors: Eyke Hüllermeier Julian Lienen
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Self-training is an effective approach to semi-supervised learning. The key idea is to let the learner itself iteratively generate "pseudo-supervision" for unlabeled instances based on its current hypothesis. In combination with consistency regularization, pseudo-labeling has shown promising performance in various domains, for example in computer vision. To account for the hypothetical nature of the pseudo-labels, these are commonly provided in the form of probability distributions. Still, one may argue that even a probability distribution represents an excessive level of informedness, as it suggests that the learner precisely knows the ground-truth conditional probabilities. In our approach, we therefore allow the learner to label instances in the form of credal sets, that is, sets of (candidate) probability distributions. Thanks to this increased expressiveness, the learner is able to represent uncertainty and a lack of knowledge in a more flexible and more faithful manner. To learn from weakly labeled data of that kind, we leverage methods that have recently been proposed in the realm of so-called superset learning. In an exhaustive empirical evaluation, we compare our methodology to state-of-the-art self-supervision approaches, showing competitive to superior performance especially in low-label scenarios incorporating a high degree of uncertainty.
Spot the Difference: Detection of Topological Changes via Geometric Alignment
Authors: Aasa Feragen, Oswin Krause Per Steffen Czolbe
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Geometric alignment appears in a variety of applications, ranging from domain adaptation, optimal transport, and normalizing flows in machine learning; optical flow and learned augmentation in computer vision and deformable registration within biomedical imaging. A recurring challenge is the alignment of domains whose topology is not the same; a problem that is routinely ignored, potentially introducing bias in downstream analysis. As a first step towards solving such alignment problems, we propose an unsupervised algorithm for the detection of changes in image topology. The model is based on a conditional variational auto-encoder and detects topological changes between two images during the registration step. We account for both topological changes in the image under spatial variation and unexpected transformations. Our approach is validated on two tasks and datasets: detection of topological changes in microscopy images of cells, and unsupervised anomaly detection brain imaging.
Rethinking the Variational Interpretation of Accelerated Optimization Methods
Authors: Antonio Orvieto, Hadi Daneshmand Peiyuan Zhang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The continuous-time model of Nesterov's momentum provides a thought-provoking perspective for understanding the nature of the acceleration phenomenon in convex optimization. One of the main ideas in this line of research comes from the field of classical mechanics and proposes to link Nesterov's trajectory to the solution of a set of Euler-Lagrange equations relative to the so-called Bregman Lagrangian. In the last years, this approach led to the discovery of many new (stochastic) accelerated algorithms and provided a solid theoretical foundation for the design of structure-preserving accelerated methods. In this work, we revisit this idea and provide an in-depth analysis of the action relative to the Bregman Lagrangian from the point of view of calculus of variations. Our main finding is that, while Nesterov's method is a stationary point for the action, it is often not a minimizer but instead a saddle point for this functional in the space of differentiable curves. This finding challenges the main intuition behind the variational interpretation of Nesterov's method and provides additional insights into the intriguing geometry of accelerated paths.