mtybilly/Instruct2DS huggingface dataset:
Random Noise Defense Against Query-Based Black-Box Attacks
Authors: Zeyu Qin, Yanbo Fan, Hongyuan Zha, Baoyuan Wu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The query-based black-box attacks have raised serious threats to machine learning models in many real applications. In this work, we study a lightweight defense method, dubbed Random Noise Defense (RND), which adds proper Gaussian noise to each query. We conduct the theoretical analysis about the effectiveness of RND against query-based black-box attacks and the corresponding adaptive attacks. Our theoretical results reveal that the defense performance of RND is determined by the magnitude ratio between the noise induced by RND and the noise added by the attackers for gradient estimation or local search.  The large magnitude ratio leads to the stronger defense performance of RND, and it's also critical for mitigating adaptive attacks. Based on our analysis, we further propose to combine RND with a plausible Gaussian augmentation Fine-tuning (RND-GF). It enables RND to add larger noise to each query while maintaining the clean accuracy to obtain a better trade-off between clean accuracy and defense performance. Additionally, RND can be flexibly combined with the existing defense methods to further boost the adversarial robustness, such as adversarial training (AT). Extensive experiments on CIFAR-10 and ImageNet verify our theoretical findings and the effectiveness of RND and RND-GF.
SADGA: Structure-Aware Dual Graph Aggregation Network for Text-to-SQL
Authors: Ruichu Cai, Jinjie Yuan, Boyan Xu, Zhifeng Hao
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The Text-to-SQL task, aiming to translate the natural language of the questions into SQL queries, has drawn much attention recently.  One of the most challenging problems of Text-to-SQL is how to generalize the trained model to the unseen database schemas, also known as the cross-domain Text-to-SQL task. The key lies in the generalizability of (i) the encoding method to model the question and the database schema and (ii) the question-schema linking method to learn the mapping between words in the question and tables/columns in the database schema. Focusing on the above two key issues, we propose a \emph{Structure-Aware Dual Graph Aggregation Network} (SADGA) for cross-domain Text-to-SQL. In SADGA, we adopt the graph structure to provide a unified encoding model for both the natural language question and database schema. Based on the proposed unified modeling, we further devise a structure-aware aggregation method to learn the mapping between the question-graph and schema-graph. The structure-aware aggregation method is featured with \emph{Global Graph Linking}, \emph{Local Graph Linking} and \emph{Dual-Graph Aggregation Mechanism}. We not only study the performance of our proposal empirically but also achieved 3rd place on the challenging Text-to-SQL benchmark Spider at the time of writing.
Near-Optimal Offline Reinforcement Learning via Double Variance Reduction
Authors: Ming Yin, Yu Bai, Yu-Xiang Wang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We consider the problem of offline reinforcement learning (RL)  --- a well-motivated setting of RL that aims at policy optimization using only historical data. Despite its wide applicability, theoretical understandings of offline RL, such as its optimal sample complexity, remain largely open even in basic settings such as \emph{tabular} Markov Decision Processes (MDPs).  In this paper, we propose \emph{Off-Policy Double Variance Reduction} (OPDVR), a new variance reduction-based algorithm for offline RL. Our main result shows that OPDVR provably identifies an $\epsilon$-optimal policy with $\widetilde{O}(H^2/d_m\epsilon^2)$ episodes of offline data in the finite-horizon \emph{stationary transition} setting, where $H$ is the horizon length and $d_m$ is the minimal marginal state-action distribution induced by the behavior policy. This improves over the best-known upper bound by a factor of $H$. Moreover, we establish an information-theoretic lower bound of $\Omega(H^2/d_m\epsilon^2)$ which certifies that OPDVR is optimal up to logarithmic factors.  Lastly, we show that OPDVR also achieves rate-optimal sample complexity under alternative settings such as the finite-horizon MDPs with non-stationary transitions and the infinite horizon MDPs with discounted rewards.
Joint Modeling of Visual Objects and Relations for Scene Graph Generation
Authors: Minghao Xu, Meng Qu, Bingbing Ni, Jian Tang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: An in-depth scene understanding usually requires recognizing all the objects and their relations in an image, encoded as a scene graph. Most existing approaches for scene graph generation first independently recognize each object and then predict their relations independently. Though these approaches are very efficient, they ignore the dependency between different objects as well as between their relations. In this paper, we propose a principled approach to jointly predict the entire scene graph by fully capturing the dependency between different objects and between their relations. Specifically, we establish a unified conditional random field (CRF) to model the joint distribution of all the objects and their relations in a scene graph. We carefully design the potential functions to enable relational reasoning among different objects according to knowledge graph embedding methods. We further propose an efficient and effective algorithm for inference based on mean-field variational inference, in which we first provide a warm initialization by independently predicting the objects and their relations according to the current model, followed by a few iterations of relational reasoning. Experimental results on both the relationship retrieval and zero-shot relationship retrieval tasks prove the efficiency and efficacy of our proposed approach.
Going Beyond Linear Transformers with Recurrent Fast Weight Programmers
Authors: Kazuki Irie, Imanol Schlag, Róbert Csordás, Jürgen Schmidhuber
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Transformers with linearised attention (''linear Transformers'') have demonstrated the practical scalability and effectiveness of outer product-based Fast Weight Programmers (FWPs) from the '90s. However, the original FWP formulation is more general than the one of linear Transformers: a slow neural network (NN) continually reprograms the weights of a fast NN with arbitrary architecture. In existing linear Transformers, both NNs are feedforward and consist of a single layer. Here we explore new variations by adding recurrence to the slow and fast nets. We evaluate our novel recurrent FWPs (RFWPs) on two synthetic algorithmic tasks (code execution and sequential ListOps), Wikitext-103 language models, and on the Atari 2600 2D game environment. Our models exhibit properties of Transformers and RNNs. In the reinforcement learning setting, we report large improvements over LSTM in several Atari games. Our code is public.
Reinforced Few-Shot Acquisition Function Learning for Bayesian Optimization
Authors: Bing-Jing Hsieh, Ping-Chun Hsieh, Xi Liu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Bayesian optimization (BO) conventionally relies on handcrafted acquisition functions (AFs) to sequentially determine the sample points. However, it has been widely observed in practice that the best-performing AF in terms of regret can vary significantly under different types of black-box functions. It has remained a challenge to design one AF that can attain the best performance over a wide variety of black-box functions. This paper aims to attack this challenge through the perspective of reinforced few-shot AF learning (FSAF). Specifically, we first connect the notion of AFs with Q-functions and view a deep Q-network (DQN) as a surrogate differentiable AF. While it serves as a natural idea to combine DQN and an existing few-shot learning method, we identify that such a direct combination does not perform well due to severe overfitting, which is particularly critical in BO due to the need of a versatile sampling policy. To address this, we present a Bayesian variant of DQN with the following three features: (i) It learns a distribution of Q-networks as AFs based on the Kullback-Leibler regularization framework. This inherently provides the uncertainty required in sampling for BO and mitigates overfitting. (ii) For the prior of the Bayesian DQN, we propose to use a demo policy induced by an off-the-shelf AF for better training stability. (iii) On the meta-level, we leverage the meta-loss of Bayesian model-agnostic meta-learning, which serves as a natural companion to the proposed FSAF. Moreover, with the proper design of the Q-networks, FSAF is general-purpose in that it is agnostic to the dimension and the cardinality of the input domain. Through extensive experiments, we demonstrate that the FSAF achieves comparable or better regrets than the state-of-the-art benchmarks on a wide variety of synthetic and real-world test functions.
Forster Decomposition and Learning Halfspaces with Noise
Authors: Ilias Diakonikolas, Daniel Kane, Christos Tzamos
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: A Forster transform is an operation that turns a multivariate distribution into one with good anti-concentration properties. While a Forster transform does not always exist, we show that any distribution can be efficiently decomposed as a disjoint mixture of few distributions for which a Forster transform exists and can be computed efficiently. As the main application of this result, we obtain the first polynomial-time algorithm for distribution-independent PAC learning of halfspaces in the Massart noise model with strongly polynomial sample complexity, i.e., independent of the bit complexity of the examples. Previous algorithms for this learning problem incurred sample complexity scaling polynomially with the bit complexity, even though such a dependence is not information-theoretically necessary.
Cortico-cerebellar networks as decoupling neural interfaces
Authors: Joseph Pemberton, Ellen Boven, Richard Apps, Rui Ponte Costa
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The brain solves the credit assignment problem remarkably well. For credit to be assigned across neural networks they must, in principle, wait for specific neural computations to finish. How the brain deals with this inherent locking problem has remained unclear. Deep learning methods suffer from similar locking constraints both on the forward and feedback phase. Recently, decoupled neural interfaces (DNIs) were introduced as a solution to the forward and feedback locking problems in deep networks.Here we propose that a specialised brain region, the cerebellum, helps the cerebral cortex solve similar locking problems akin to DNIs. To demonstrate the potential of this framework we introduce a systems-level model in which a recurrent cortical network receives online temporal feedback predictions from a cerebellar module. We test this cortico-cerebellar recurrent neural network (ccRNN) model on a number of sensorimotor (line and digit drawing) and cognitive tasks (pattern recognition and caption generation) that have been shown to be cerebellar-dependent. In all tasks, we observe that ccRNNs facilitates learning while reducing ataxia-like behaviours, consistent with classical experimental observations. Moreover, our model also explains recent behavioural and neuronal observations while making several testable predictions across multiple levels.Overall, our work offers a novel perspective on the cerebellum as a brain-wide decoupling machine for efficient credit assignment and opens a new avenue between deep learning and neuroscience.
To The Point: Correspondence-driven monocular 3D category reconstruction
Authors: Filippos Kokkinos, Iasonas Kokkinos
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present To The Point (TTP), a method for reconstructing 3D objects from a single image using 2D to 3D correspondences given only foreground masks, a category specific template and optionally sparse keypoints for supervision.  We recover a 3D shape from a 2D image by first regressing the 2D positions corresponding to the 3D template vertices and then jointly estimating a rigid camera transform and non-rigid template deformation that optimally explain the 2D positions through the 3D shape projection. By relying on correspondences we use a simple per-sample optimization problem to replace CNN-based regression of camera pose and non-rigid deformation and thereby obtain substantially more accurate 3D reconstructions. We treat this optimization as a differentiable layer and train the whole system in an end-to-end manner using geometry-driven losses. We report systematic quantitative improvements on multiple categories and provide qualitative results comprising diverse shape, poses and texture prediction examples.
Proper Value Equivalence
Authors: Christopher Grimm, Andre Barreto, Greg Farquhar, David Silver, Satinder P. Singh
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: One of the main challenges in model-based reinforcement learning (RL) is to decide which aspects of the environment should be modeled. The value-equivalence (VE) principle proposes a simple answer to this question: a model should capture the aspects of the environment that are relevant for value-based planning. Technically, VE distinguishes models based on a set of policies and a set of functions: a model is said to be VE to the environment if the Bellman operators it induces for the policies yield the correct result when applied to the functions. As the number of policies and functions increase, the set of VE models shrinks, eventually collapsing to a single point corresponding to a perfect model. A fundamental question underlying the VE principle is thus how to select the smallest sets of policies and functions that are sufficient for planning. In this paper we take an important step towards answering this question. We start by generalizing the concept of VE to order-$k$ counterparts defined with respect to $k$ applications of the Bellman operator. This leads to a family of VE classes that increase in size as $k \rightarrow \infty$. In the limit, all functions become value functions, and we have a special instantiation of VE which we call proper VE or simply PVE. Unlike VE, the PVE class may contain multiple models even in the limit when all value functions are used. Crucially, all these models are sufficient for planning, meaning that they will yield an optimal policy despite the fact that they may ignore many aspects of the environment. We construct a loss function for learning PVE models and argue that popular algorithms such as MuZero can be understood as minimizing an upper bound for this loss. We leverage this connection to propose a modification to MuZero and show that it can lead to improved performance in practice.
Challenges and Opportunities in High Dimensional Variational Inference
Authors: Akash Kumar Dhaka, Alejandro Catalina, Manushi Welandawe, Michael R Andersen, Jonathan Huggins, Aki Vehtari
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Current black-box variational inference (BBVI) methods require the user to make numerous design choices – such as the selection of variational objective and approximating family – yet there is little principled guidance on how to do so. We develop a conceptual framework and set of experimental tools to understand the effects of these choices, which we leverage to propose best practices for maximizing posterior approximation accuracy. Our approach is based on studying the pre-asymptotic tail behavior of the density ratios between the joint distribution and the variational approximation, then exploiting insights and tools from the importance sampling literature. Our framework and supporting experiments help to distinguish between the behavior of BBVI methods for approximating low-dimensional versus moderate-to-high-dimensional posteriors. In the latter case, we show that mass-covering variational objectives are difficult to optimize and do not improve accuracy, but flexible variational families can improve accuracy and the effectiveness of importance sampling – at the cost of additional optimization challenges. Therefore, for moderate-to-high-dimensional posteriors we recommend using the (mode-seeking) exclusive KL divergence since it is the easiest to optimize, and improving the variational family or using model parameter transformations to make the posterior and optimal variational approximation more similar. On the other hand, in low-dimensional settings, we show that heavy-tailed variational families and mass-covering divergences are effective and can increase the chances that the approximation can be improved by importance sampling.
On the Expressivity of Markov Reward
Authors: David Abel, Will Dabney, Anna Harutyunyan, Mark K Ho, Michael L. Littman, Doina Precup, Satinder P. Singh
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Reward is the driving force for reinforcement-learning agents. This paper is dedicated to understanding the expressivity of reward as a way to capture tasks that we would want an agent to perform. We frame this study around three new abstract notions of “task” that might be desirable: (1) a set of acceptable behaviors, (2) a partial ordering over behaviors, or (3) a partial ordering over trajectories. Our main results prove that while reward can express many of these tasks, there exist instances of each task type that no Markov reward function can capture. We then provide a set of polynomial-time algorithms that construct a Markov reward function that allows an agent to optimize tasks of each of these three types, and correctly determine when no such reward function exists. We conclude with an empirical study that corroborates and illustrates our theoretical findings.
One More Step Towards Reality: Cooperative Bandits with Imperfect Communication
Authors: Udari Madhushani, Abhimanyu Dubey, Naomi Leonard, Alex Pentland
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The cooperative bandit problem is increasingly becoming relevant due to its applications in large-scale decision-making. However, most research for this problem focuses exclusively on the setting with perfect communication, whereas in most real-world distributed settings, communication is often over stochastic networks, with arbitrary corruptions and delays. In this paper, we study cooperative bandit learning under three typical real-world communication scenarios, namely, (a) message-passing over stochastic time-varying networks, (b) instantaneous reward-sharing over a network with random delays, and (c) message-passing with adversarially corrupted rewards, including byzantine communication. For each of these environments, we propose decentralized algorithms that achieve competitive performance, along with near-optimal guarantees on the incurred group regret as well. Furthermore, in the setting with perfect  communication, we present an improved delayed-update algorithm that outperforms the existing state-of-the-art on various network topologies. Finally, we present tight network-dependent minimax lower bounds on the group regret. Our proposed algorithms are straightforward to implement and obtain competitive empirical performance.
Multi-Agent Reinforcement Learning in Stochastic Networked Systems
Authors: Yiheng Lin, Guannan Qu, Longbo Huang, Adam Wierman
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study multi-agent reinforcement learning (MARL) in a stochastic network of agents. The objective is to find localized policies that maximize the (discounted) global reward. In general, scalability is a challenge in this setting because the size of the global state/action space can be exponential in the number of agents. Scalable algorithms are only known in cases where dependencies are static, fixed and local, e.g., between neighbors in a fixed, time-invariant underlying graph. In this work, we propose a Scalable Actor Critic framework that applies in settings where the dependencies can be non-local and stochastic, and provide a finite-time error bound that shows how the convergence rate depends on the speed of information spread in the network.  Additionally, as a byproduct of our analysis, we obtain novel finite-time convergence results for a general stochastic approximation scheme and for temporal difference learning with state aggregation, which apply beyond the setting of MARL in networked systems.
Neural Scene Flow Prior
Authors: Xueqian Li, Jhony Kaesemodel Pontes, Simon Lucey
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Before the deep learning revolution, many perception algorithms were based on runtime optimization in conjunction with a strong prior/regularization penalty. A prime example of this in computer vision is optical and scene flow. Supervised learning has largely displaced the need for explicit regularization. Instead, they rely on large amounts of labeled data to capture prior statistics, which are not always readily available for many problems. Although optimization is employed to learn the neural network, at runtime, the weights of this network are frozen. As a result, these learning solutions are domain-specific and do not generalize well to other statistically different scenarios. This paper revisits the scene flow problem that relies predominantly on runtime optimization and strong regularization. A central innovation here is the inclusion of a neural scene flow prior, which utilizes the architecture of neural networks as a new type of implicit regularizer. Unlike learning-based scene flow methods, optimization occurs at runtime, and our approach needs no offline datasets---making it ideal for deployment in new environments such as autonomous driving. We show that an architecture based exclusively on multilayer perceptrons (MLPs) can be used as a scene flow prior.  Our method attains competitive---if not better---results on scene flow benchmarks. Also, our neural prior's implicit and continuous scene flow representation allows us to estimate dense long-term correspondences across a sequence of point clouds. The dense motion information is represented by scene flow fields where points can be propagated through time by integrating motion vectors. We demonstrate such a capability by accumulating a sequence of lidar point clouds.
The future is log-Gaussian: ResNets and their infinite-depth-and-width limit at initialization
Authors: Mufan Li, Mihai Nica, Dan Roy
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Theoretical results show that neural networks can be approximated by Gaussian processes in the infinite-width limit. However, for fully connected networks, it has been previously shown that for any fixed network width, $n$, the Gaussian approximation gets worse as the network depth, $d$, increases. Given that modern networks are deep, this raises the question of how well modern architectures, like ResNets, are captured by the infinite-width limit. To provide a better approximation, we study ReLU ResNets in the infinite-depth-and-width limit, where \emph{both} depth and width tend to infinity as their ratio, $d/n$, remains constant. In contrast to the Gaussian infinite-width limit, we show theoretically that the network exhibits log-Gaussian behaviour at initialization in the infinite-depth-and-width limit, with parameters depending on the ratio $d/n$. Using Monte Carlo simulations, we demonstrate that even basic properties of standard ResNet architectures are poorly captured by the Gaussian limit, but remarkably well captured by our log-Gaussian limit. Moreover, our analysis reveals that ReLU ResNets at initialization are hypoactivated: fewer than half of the ReLUs are activated. Additionally, we calculate the interlayer correlations, which have the effect of exponentially increasing the variance of the network output. Based on our analysis, we introduce \emph{Balanced ResNets}, a simple architecture modification, which eliminates hypoactivation and interlayer correlations and is more amenable to theoretical analysis.
Grammar-Based Grounded Lexicon Learning
Authors: Jiayuan Mao, Freda Shi, Jiajun Wu, Roger P. Levy, Josh Tenenbaum
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present Grammar-Based Grounded Language Learning (G2L2), a lexicalist approach toward learning a compositional and grounded meaning representation of language from grounded data, such as paired images and texts. At the core of G2L2 is a collection of lexicon entries, which map each word to a tuple of a syntactic type and a neuro-symbolic semantic program. For example, the word shiny has a syntactic type of adjective; its neuro-symbolic semantic program has the symbolic form $\lambda x.\textit{filter}(x, \textbf{SHINY})$, where the concept SHINY is associated with a neural network embedding, which will be used to classify shiny objects. Given an input sentence, G2L2 first looks up the lexicon entries associated with each token. It then derives the meaning of the sentence as an executable neuro-symbolic program by composing lexical meanings based on syntax. The recovered meaning programs can be executed on grounded inputs. To facilitate learning in an exponentially-growing compositional space, we introduce a joint parsing and expected execution algorithm, which does local marginalization over derivations to reduce the training time. We evaluate G2L2 on two domains: visual reasoning and language-driven navigation. Results show that G2L2 can generalize from small amounts of data to novel compositions of words.
Distributed Deep Learning In Open Collaborations
Authors: Michael Diskin, Alexey Bukhtiyarov, Max Ryabinin, Lucile Saulnier, quentin lhoest, Anton Sinitsin, Dmitry Popov, Dmitry V. Pyrkin, Maxim Kashirin, Alexander Borzunov, Albert Villanova del Moral, Denis Mazur, Ilia Kobelev, Yacine Jernite, Thomas Wolf, Gennady Pekhimenko
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Modern deep learning applications require increasingly more compute to train state-of-the-art models. To address this demand, large corporations and institutions use dedicated High-Performance Computing clusters, whose construction and maintenance are both environmentally costly and well beyond the budget of most organizations. As a result, some research directions become the exclusive domain of a few large industrial and even fewer academic actors. To alleviate this disparity, smaller groups may pool their computational resources and run collaborative experiments that benefit all participants. This paradigm, known as grid- or volunteer computing, has seen successful applications in numerous scientific areas. However, using this approach for machine learning is difficult due to high latency, asymmetric bandwidth, and several challenges unique to volunteer computing. In this work, we carefully analyze these constraints and propose a novel algorithmic framework designed specifically for collaborative training. We demonstrate the effectiveness of our approach for SwAV and ALBERT pretraining in realistic conditions and achieve performance comparable to traditional setups at a fraction of the cost. Finally, we provide a detailed report of successful collaborative language model pretraining with nearly 50 participants.
Neural Ensemble Search for Uncertainty Estimation and Dataset Shift
Authors: Sheheryar Zaidi, Arber Zela, Thomas Elsken, Chris C Holmes, Frank Hutter, Yee W. Teh
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Ensembles of neural networks achieve superior performance compared to standalone networks in terms of accuracy, uncertainty calibration and robustness to dataset shift. Deep ensembles, a state-of-the-art method for uncertainty estimation, only ensemble random initializations of a fixed architecture. Instead, we propose two methods for automatically constructing ensembles with varying architectures, which implicitly trade-off individual architectures’ strengths against the ensemble’s diversity and exploit architectural variation as a source of diversity. On a variety of classification tasks and modern architecture search spaces, we show that the resulting ensembles outperform deep ensembles not only in terms of accuracy but also uncertainty calibration and robustness to dataset shift. Our further analysis and ablation studies provide evidence of higher ensemble diversity due to architectural variation, resulting in ensembles that can outperform deep ensembles, even when having weaker average base learners. To foster reproducibility, our code is available: https://github.com/automl/nes
Finding Bipartite Components in Hypergraphs
Authors: Peter Macgregor, He Sun
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Hypergraphs are important objects to model ternary or higher-order relations of objects, and have a number of applications in analysing many complex datasets occurring in practice.  In this work we study a new heat diffusion process in hypergraphs, and employ this process to design a polynomial-time algorithm that approximately finds bipartite components in a hypergraph.  We theoretically prove the performance of our proposed algorithm, and compare it against the previous state-of-the-art through extensive experimental analysis on both synthetic and real-world datasets. We find that our new algorithm consistently and significantly outperforms the previous state-of-the-art across a wide range of hypergraphs.
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation
Authors: Soojung Yang, Doyeong Hwang, Seul Lee, Seongok Ryu, Sung Ju Hwang
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. Molecular docking program -- a physical simulation that estimates protein-small molecule binding affinity -- can be an ideal reward scoring function for RL, as it is a straightforward proxy of the therapeutic potential. Still, two imminent challenges exist for this task. First, the models often fail to generate chemically realistic and pharmacochemically acceptable molecules. Second, the docking score optimization is a difficult exploration problem that involves many local optima and less smooth surface with respect to molecular structure. To tackle these challenges, we propose a novel RL framework that generates pharmacochemically acceptable molecules with large docking scores. Our method -- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED) -- constrains the generated molecules to a realistic and qualified chemical space and effectively explores the space to find drugs by coupling our fragment-based generation method and a novel error-prioritized experience replay (PER). We also show that our model performs well on both de novo and scaffold-based schemes. Our model produces molecules of higher quality compared to existing methods while achieving state-of-the-art performance on two of three targets in terms of the docking scores of the generated molecules. We further show with ablation studies that our method, predictive error-PER (FREED(PE)), significantly improves the model performance.
Proxy Convexity: A Unified Framework for the Analysis of Neural Networks Trained by Gradient Descent
Authors: Spencer Frei, Quanquan Gu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Although the optimization objectives for learning neural networks are highly non-convex, gradient-based methods have been wildly successful at learning neural networks in practice. This juxtaposition has led to a number of recent studies on provable guarantees for neural networks trained by gradient descent. Unfortunately, the techniques in these works are often highly specific to the particular setup in each problem, making it difficult to generalize across different settings. To address this drawback in the literature, we propose a unified non-convex optimization framework for the analysis of neural network training. We introduce the notions of proxy convexity and proxy Polyak-Lojasiewicz (PL) inequalities, which are satisfied if the original objective function induces a proxy objective function that is implicitly minimized when using gradient methods. We show that stochastic gradient descent (SGD) on objectives satisfying proxy convexity or the proxy PL inequality leads to efficient guarantees for proxy objective functions. We further show that many existing guarantees for neural networks trained by gradient descent can be unified through proxy convexity and proxy PL inequalities.
Covariance-Aware Private Mean Estimation Without Private Covariance Estimation
Authors: Gavin Brown, Marco Gaboardi, Adam Smith, Jonathan Ullman, Lydia Zakynthinou
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present two sample-efficient differentially private mean estimators for $d$-dimensional (sub)Gaussian distributions with unknown covariance. Informally, given $n \gtrsim d/\alpha^2$ samples from such a distribution with mean $\mu$ and covariance $\Sigma$, our estimators output $\tilde\mu$ such that $\| \tilde\mu - \mu \|_{\Sigma} \leq \alpha$, where $\| \cdot \|_{\Sigma}$ is the \emph{Mahalanobis distance}. All previous estimators with the same guarantee either require strong a priori bounds on the covariance matrix or require $\Omega(d^{3/2})$ samples.     Each of our estimators is based on a simple, general approach to designing differentially private mechanisms, but with novel technical steps to make the estimator private and sample-efficient. Our first estimator samples a point with approximately maximum Tukey depth using the exponential mechanism, but restricted to the set of points of large Tukey depth. Proving that this mechanism is private requires a novel analysis. Our second estimator perturbs the empirical mean of the data set with noise calibrated to the empirical covariance. Only the mean is released, however; the covariance is only used internally. Its sample complexity guarantees hold more generally for subgaussian distributions, albeit with a slightly worse dependence on the privacy parameter. For both estimators, careful preprocessing of the data is required to satisfy differential privacy.
Label consistency in overfitted generalized $k$-means
Authors: Linfan Zhang, Arash Amini
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We provide theoretical guarantees for label consistency in generalized $k$-means problems, with an emphasis on the overfitted case where the number of clusters used by the algorithm is more than the ground truth. We provide conditions under which the estimated labels are close to a refinement of the true cluster labels. We consider both exact and approximate recovery of the labels. Our results hold for any constant-factor approximation to the $k$-means problem. The results are also model-free and only based on bounds on the maximum or average distance of the data points to the true cluster centers. These centers themselves are loosely defined and can be taken to be any set of points for which the aforementioned distances can be controlled. We show the usefulness of the results with applications to some manifold clustering problems.
Open-set Label Noise Can Improve Robustness Against Inherent Label Noise
Authors: Hongxin Wei, Lue Tao, RENCHUNZI XIE, Bo An
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Learning with noisy labels is a practically challenging problem in weakly supervised learning. In the existing literature, open-set noises are always considered to be poisonous for generalization, similar to closed-set noises. In this paper, we empirically show that open-set noisy labels can be non-toxic and even benefit the robustness against inherent noisy labels. Inspired by the observations, we propose a simple yet effective regularization by introducing Open-set samples with Dynamic Noisy Labels (ODNL) into training. With ODNL, the extra capacity of the neural network can be largely consumed in a way that does not interfere with learning patterns from clean data. Through the lens of SGD noise, we show that the noises induced by our method are random-direction, conflict-free and biased, which may help the model converge to a flat minimum with superior stability and enforce the model to produce conservative predictions on Out-of-Distribution instances. Extensive experimental results on benchmark datasets with various types of noisy labels demonstrate that the proposed method not only enhances the performance of many existing robust algorithms but also achieves significant improvement on Out-of-Distribution detection tasks even in the label noise setting.
The Complexity of Sparse Tensor PCA
Authors: Davin Choo, Tommaso d'Orsi
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the problem of sparse tensor principal component analysis: given a tensor $\pmb Y = \pmb W + \lambda x^{\otimes p}$ with $\pmb W \in \otimes^p \mathbb{R}^n$ having i.i.d. Gaussian entries, the goal is to recover the $k$-sparse unit vector $x \in \mathbb{R}^n$. The model captures both sparse PCA (in its Wigner form)  and tensor PCA.For the highly sparse regime of $k \leq \sqrt{n}$, we present a family of algorithms that smoothly interpolates between a simple polynomial-time algorithm and the exponential-time exhaustive search algorithm. For any $1 \leq t \leq k$, our algorithms recovers the sparse vector for signal-to-noise ratio $\lambda \geq \tilde{\mathcal{O}} (\sqrt{t} \cdot (k/t)^{p/2})$ in time $\tilde{\mathcal{O}}(n^{p+t})$, capturing the state-of-the-art guarantees for the matrix settings (in both the polynomial-time and sub-exponential time regimes).Our results naturally extend to the case of $r$ distinct $k$-sparse signals with disjoint supports, with guarantees that are independent of the number of spikes. Even in the restricted case of sparse PCA, known algorithms only recover the sparse vectors for $\lambda \geq \tilde{\mathcal{O}}(k \cdot r)$ while our algorithms require $\lambda \geq \tilde{\mathcal{O}}(k)$.Finally, by analyzing the low-degree likelihood ratio, we complement these algorithmic results with rigorous evidence illustrating the trade-offs between signal-to-noise ratio and running time. This lower bound captures the known lower bounds for both sparse  PCA and tensor PCA. In this general model, we observe a more intricate three-way trade-off between the number of samples $n$, the sparsity $k$, and the tensor power $p$.
Learning to Elect
Authors: Cem Anil, Xuchan Bao
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Voting systems have a wide range of applications including recommender systems, web search, product design and elections. Limited by the lack of general-purpose analytical tools, it is difficult to hand-engineer desirable voting rules for each use case. For this reason, it is appealing to automatically discover voting rules geared towards each scenario. In this paper, we show that set-input neural network architectures such as Set Transformers, fully-connected graph networks and DeepSets are both theoretically and empirically well-suited for learning voting rules. In particular, we show that these network models can not only mimic a number of existing voting rules to compelling accuracy --- both position-based (such as Plurality and Borda) and comparison-based (such as Kemeny, Copeland and Maximin) --- but also discover near-optimal voting rules that maximize different social welfare functions. Furthermore, the learned voting rules generalize well to different voter utility distributions and election sizes unseen during training.
KALE Flow: A Relaxed KL Gradient Flow for Probabilities with Disjoint Support
Authors: Pierre Glaser, Michael Arbel, Arthur Gretton
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the gradient flow for a relaxed approximation to the Kullback-Leibler (KL) divergencebetween a moving source and a fixed target distribution.This approximation, termed theKALE (KL approximate lower-bound estimator), solves a regularized version ofthe Fenchel dual problem defining the KL over a restricted class of functions.When using a Reproducing Kernel Hilbert Space (RKHS) to define the functionclass, we show that the KALE continuously interpolates between the KL and theMaximum Mean Discrepancy (MMD). Like the MMD and other Integral ProbabilityMetrics, the KALE remains well defined for mutually singulardistributions. Nonetheless, the KALE inherits from the limiting KL a greater sensitivity to mismatch in the support of the distributions, compared with the MMD. These two properties make theKALE gradient flow particularly well suited when the target distribution is supported on a low-dimensional manifold. Under an assumption of sufficient smoothness of the trajectories, we show the global convergence of the KALE flow. We propose a particle implementation of the flow given initial samples from the source and the target distribution, which we use to empirically confirm the KALE's properties.
When Is Generalizable Reinforcement Learning Tractable?
Authors: Dhruv Malik, Yuanzhi Li, Pradeep K. Ravikumar
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Agents trained by reinforcement learning (RL) often fail to generalize beyond the environment they were trained in, even when presented with new scenarios that seem similar to the training environment. We study the query complexity required to train RL agents that generalize to multiple environments. Intuitively, tractable generalization is only possible when the environments are similar or close in some sense. To capture this, we introduce Weak Proximity, a natural structural condition that requires the environments to have highly similar transition and reward functions and share a policy providing optimal value. Despite such shared structure, we prove that tractable generalization is impossible in the worst case. This holds even when each individual environment can be efficiently solved to obtain an optimal linear policy, and when the agent possesses a generative model. Our lower bound applies to the more complex task of representation learning for efficient generalization to multiple environments. On the positive side, we introduce Strong Proximity, a strengthened condition which we prove is sufficient for efficient generalization.
Relational Self-Attention: What's Missing in Attention for Video Understanding
Authors: Manjin Kim, Heeseung Kwon, CHUNYU WANG, Suha Kwak, Minsu Cho
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Convolution has been arguably the most important feature transform for modern neural networks, leading to the advance of deep learning.  Recent emergence of Transformer networks, which replace convolution layers with self-attention blocks,  has revealed the limitation of stationary convolution kernels and opened the door to the era of dynamic feature transforms. The existing dynamic transforms, including self-attention, however, are all limited for video understanding where correspondence relations in space and time, i.e., motion information, are crucial for effective representation. In this work, we introduce a relational feature transform, dubbed the relational self-attention (RSA), that leverages rich structures of spatio-temporal relations in videos by dynamically generating relational kernels and aggregating relational contexts. Our experiments and ablation studies show that the RSA network substantially outperforms convolution and self-attention counterparts, achieving the state of the art on the standard motion-centric benchmarks for video action recognition, such as Something-Something-V1&V2, Diving48, and FineGym.
Towards Enabling Meta-Learning from Target Models
Authors: Su Lu, Han-Jia Ye, Le Gan, De-Chuan Zhan
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Meta-learning can extract an inductive bias from previous learning experience and assist the training of new tasks. It is often realized through optimizing a meta-model with the evaluation loss of task-specific solvers. Most existing algorithms sample non-overlapping $\mathit{support}$ sets and $\mathit{query}$ sets to train and evaluate the solvers respectively due to simplicity ($\mathcal{S}$/$\mathcal{Q}$ protocol). Different from $\mathcal{S}$/$\mathcal{Q}$ protocol, we can also evaluate a task-specific solver by comparing it to a target model $\mathcal{T}$, which is the optimal model for this task or a model that behaves well enough on this task ($\mathcal{S}$/$\mathcal{T}$ protocol). Although being short of research, $\mathcal{S}$/$\mathcal{T}$ protocol has unique advantages such as offering more informative supervision, but it is computationally expensive. This paper looks into this special evaluation method and takes a step towards putting it into practice. We find that with a small ratio of tasks armed with target models, classic meta-learning algorithms can be improved a lot without consuming many resources. We empirically verify the effectiveness of $\mathcal{S}$/$\mathcal{T}$ protocol in a typical application of meta-learning, $\mathit{i.e.}$, few-shot learning. In detail, after constructing target models by fine-tuning the pre-trained network on those hard tasks, we match the task-specific solvers and target models via knowledge distillation.
A Near-Optimal Algorithm for Debiasing Trained Machine Learning Models
Authors: Ibrahim M Alabdulmohsin, Mario Lucic
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present a scalable post-processing algorithm for debiasing trained models, including deep neural networks (DNNs), which we prove to be near-optimal by bounding its excess Bayes risk.  We empirically validate its advantages on standard benchmark datasets across both classical algorithms as well as modern DNN architectures and demonstrate that it outperforms previous post-processing methods while performing on par with in-processing. In addition, we show that the proposed algorithm is particularly effective for models trained at scale where post-processing is a natural and practical choice.