mtybilly/Instruct2DS huggingface dataset:
Generalization Bounds for Graph Embedding Using Negative Sampling: Linear vs Hyperbolic
Authors: Atsushi Suzuki, Atsushi Nitanda, jing wang, Linchuan Xu, Kenji Yamanishi, Marc Cavazza
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Graph embedding, which represents real-world entities in a mathematical space, has enabled numerous applications such as analyzing natural languages, social networks, biochemical networks, and knowledge bases.It has been experimentally shown that graph embedding in hyperbolic space can represent hierarchical tree-like data more effectively than embedding in linear space, owing to hyperbolic space's exponential growth property. However, since the theoretical comparison has been limited to ideal noiseless settings, the potential for the hyperbolic space's property to worsen the generalization error for practical data has not been analyzed.In this paper, we provide a generalization error bound applicable for graph embedding both in linear and hyperbolic spaces under various negative sampling settings that appear in graph embedding. Our bound states that error is polynomial and exponential with respect to the embedding space's radius in linear and hyperbolic spaces, respectively, which implies that hyperbolic space's exponential growth property worsens the error.Using our bound, we clarify the data size condition on which graph embedding in hyperbolic space can represent a tree better than in Euclidean space by discussing the bias-variance trade-off.Our bound also shows that imbalanced data distribution, which often appears in graph embedding, can worsen the error.
Gradient Starvation: A Learning Proclivity in Neural Networks
Authors: Mohammad Pezeshki, Oumar Kaba, Yoshua Bengio, Aaron C. Courville, Doina Precup, Guillaume Lajoie
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We identify and formalize a fundamental gradient descent phenomenon resulting in a learning proclivity in over-parameterized neural networks. Gradient Starvation arises when cross-entropy loss is minimized by capturing only a subset of features relevant for the task, despite the presence of other predictive features that fail to be discovered. This work provides a theoretical explanation for the emergence of such feature imbalance in neural networks. Using tools from Dynamical Systems theory, we identify simple properties of learning dynamics during gradient descent that lead to this imbalance, and prove that such a situation can be expected given certain statistical structure in training data. Based on our proposed formalism, we develop guarantees for a novel regularization method aimed at decoupling feature learning dynamics, improving accuracy and robustness in cases hindered by gradient starvation. We illustrate our findings with simple and real-world out-of-distribution (OOD) generalization experiments.
Offline Reinforcement Learning as One Big Sequence Modeling Problem
Authors: Michael Janner, Qiyang Li, Sergey Levine
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Reinforcement learning (RL) is typically viewed as the problem of estimating single-step policies (for model-free RL) or single-step models (for model-based RL), leveraging the Markov property to factorize the problem in time. However, we can also view RL as a sequence modeling problem: predict a sequence of actions that leads to a sequence of high rewards. Viewed in this way, it is tempting to consider whether powerful, high-capacity sequence prediction models that work well in other supervised learning domains, such as natural-language processing, can also provide simple and effective solutions to the RL problem. To this end, we explore how RL can be reframed as "one big sequence modeling" problem, using state-of-the-art Transformer architectures to model distributions over sequences of states, actions, and rewards. Addressing RL as a sequence modeling problem significantly simplifies a range of design decisions: we no longer require separate behavior policy constraints, as is common in prior work on offline model-free RL, and we no longer require ensembles or other epistemic uncertainty estimators, as is common in prior work on model-based RL. All of these roles are filled by the same Transformer sequence model. In our experiments, we demonstrate the flexibility of this approach across imitation learning, goal-conditioned RL, and offline RL.
Optimality and Stability in Federated Learning: A Game-theoretic Approach
Authors: Kate Donahue, Jon M. Kleinberg
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Federated learning is a distributed learning paradigm where multiple agents, each only with access to local data, jointly learn a global model. There has recently been an explosion of research aiming not only to improve the accuracy rates of federated learning, but also provide certain guarantees around social good properties such as total error. One branch of this research has taken a game-theoretic approach, and in particular, prior work has viewed federated learning as a hedonic game, where error-minimizing players arrange themselves into federating coalitions. This past work proves the existence of stable coalition partitions, but leaves open a wide range of questions, including how far from optimal these stable solutions are. In this work, we motivate and define a notion of optimality given by the average error rates among federating agents (players). First, we provide and prove the correctness of an efficient algorithm to calculate an optimal (error minimizing) arrangement of players. Next, we analyze the relationship between the stability and optimality of an arrangement. First, we show that for some regions of parameter space, all stable arrangements are optimal (Price of Anarchy equal to 1). However, we show this is not true for all settings: there exist examples of stable arrangements with higher cost than optimal (Price of Anarchy greater than 1). Finally, we give the first constant-factor bound on the performance gap between stability and optimality, proving that the total error of the worst stable solution can be no higher than 9 times the total error of an optimal solution (Price of Anarchy bound of 9).
Understanding Deflation Process in Over-parametrized Tensor Decomposition
Authors: Rong Ge, Yunwei Ren, Xiang Wang, Mo Zhou
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: In this paper we study the training dynamics for gradient flow on over-parametrized tensor decomposition problems. Empirically, such training process often first fits larger components and then discovers smaller components, which is similar to a tensor deflation process that is commonly used in tensor decomposition algorithms. We prove that for orthogonally decomposable tensor, a slightly modified version of gradient flow would follow a tensor deflation process and recover all the tensor components. Our proof suggests that for orthogonal tensors, gradient flow dynamics works similarly as greedy low-rank learning in the matrix setting, which is a first step towards understanding the implicit regularization effect of over-parametrized models for low-rank tensors.
Privately Learning Subspaces
Authors: Vikrant Singhal, Thomas Steinke
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Private data analysis suffers a costly curse of dimensionality. However, the data often has an underlying low-dimensional structure. For example, when optimizing via gradient descent, the gradients often lie in or near a low-dimensional subspace. If that low-dimensional structure can be identified, then we can avoid paying (in terms of privacy or accuracy) for the high ambient dimension. We present differentially private algorithms that take input data sampled from a low-dimensional linear subspace (possibly with a small amount of error) and output that subspace (or an approximation to it). These algorithms can serve as a pre-processing step for other procedures.
On the Value of Interaction and Function Approximation in Imitation Learning
Authors: Nived Rajaraman, Yanjun Han, Lin Yang, Jingbo Liu, Jiantao Jiao, Kannan Ramchandran
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the statistical guarantees for the Imitation Learning (IL) problem in episodic MDPs.Rajaraman et al. (2020) show an information theoretic lower bound that in the worst case, a learner which can even actively query the expert policy suffers from a suboptimality growing quadratically in the length of the horizon, $H$. We study imitation learning under the $\mu$-recoverability assumption of Ross et al. (2011) which assumes that the difference in the $Q$-value under the expert policy across different actions in a state do not deviate beyond $\mu$ from the maximum. We show that the reduction proposed by Ross et al. (2010) is statistically optimal: the resulting algorithm upon interacting with the MDP for $N$ episodes results in a suboptimality bound of $\widetilde{\mathcal{O}} \left( \mu |\mathcal{S}| H / N \right)$ which we show is optimal up to log-factors. In contrast, we show that any algorithm which does not interact with the MDP and uses an offline dataset of $N$ expert trajectories must incur suboptimality growing as $\gtrsim |\mathcal{S}| H^2/N$ even under the $\mu$-recoverability assumption. This establishes a clear and provable separation of the minimax rates between the active setting and the no-interaction setting. We also study IL with linear function approximation. When the expert plays actions according to a linear classifier of known state-action features, we use the reduction to multi-class classification to show that with high probability, the suboptimality of behavior cloning is  $\widetilde{O}(dH^2/N)$ given $N$ rollouts from the optimal policy. This is optimal up to log-factors but can be improved to $\widetilde{O}(dH/N)$ if we have a linear expert with parameter-sharing across time steps. In contrast, when the MDP transition structure is known to the learner such as in the case of simulators, we demonstrate fundamental differences compared to the tabular setting in terms of the performance of an optimal algorithm, Mimic-MD (Rajaraman et al. (2020)) when extended to the function approximation setting. Here, we introduce a new problem called confidence set linear classification, that can be used to construct sample-efficient IL algorithms.
Shapeshifter: a Parameter-efficient Transformer using Factorized Reshaped Matrices
Authors: Aliakbar Panahi, Seyran Saeedi, Tom Arodz
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Language models employ a very large number of trainable parameters. Despite being highly overparameterized, these networks often achieve good out-of-sample test performance on the original task and easily fine-tune to related tasks. Recent observations involving, for example, intrinsic dimension of the objective landscape and  the lottery ticket hypothesis, indicate that often training actively involves only a small fraction of the parameter space. Thus, a question remains how large a parameter space needs to be in the first place –- the evidence from recent work on model compression, parameter sharing, factorized representations, and knowledge distillation increasingly shows that models can be made much smaller and still perform well. Here, we focus on factorized representations of matrices that underpin dense, embedding, and self-attention layers. We use low-rank factorized representation of a reshaped and rearranged original matrix to achieve space efficient and expressive linear layers. We prove that stacking such low-rank layers increases their expressiveness, providing theoretical understanding for their effectiveness in deep networks. In Transformer models, our approach leads to more than ten-fold reduction in the number of total trainable parameters, including embedding, attention, and feed-forward layers, with little degradation in on-task performance. The approach operates out-of-the-box,  replacing each parameter matrix with its compact equivalent while maintaining the architecture of the network.
The Adaptive Doubly Robust Estimator and a Paradox Concerning Logging Policy
Authors: Masahiro Kato, Kenichiro McAlinn, Shota Yasui
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: The doubly robust (DR) estimator, which consists of two nuisance parameters, the conditional mean outcome and the logging policy (the probability of choosing an action), is crucial in causal inference. This paper proposes a DR estimator for dependent samples obtained from adaptive experiments. To obtain an asymptotically normal semiparametric estimator from dependent samples without non-Donsker nuisance estimators, we propose adaptive-fitting as a variant of sample-splitting. We also report an empirical paradox that our proposed DR estimator tends to show better performances compared to other estimators utilizing the true logging policy. While a similar phenomenon is known for estimators with i.i.d. samples, traditional explanations based on asymptotic efficiency cannot elucidate our case with dependent samples. We confirm this hypothesis through simulation studies.
Regularized Softmax Deep Multi-Agent Q-Learning
Authors: Ling Pan, Tabish Rashid, Bei Peng, Longbo Huang, Shimon Whiteson
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Tackling overestimation in $Q$-learning is an important problem that has been extensively studied in single-agent reinforcement learning, but has received comparatively little attention in the multi-agent setting. In this work, we empirically demonstrate that QMIX, a popular $Q$-learning algorithm for cooperative multi-agent reinforcement learning (MARL), suffers from a more severe overestimation in practice than previously acknowledged, and is not mitigated by existing approaches. We rectify this with a novel regularization-based update scheme that penalizes large joint action-values that deviate from a baseline and demonstrate its effectiveness in stabilizing learning. Furthermore, we propose to employ a softmax operator, which we efficiently approximate in a novel way in the multi-agent setting, to further reduce the potential overestimation bias. Our approach, Regularized Softmax (RES) Deep Multi-Agent $Q$-Learning, is general and can be applied to any $Q$-learning based MARL algorithm. We demonstrate that, when applied to QMIX, RES avoids severe overestimation and significantly improves performance, yielding state-of-the-art results in a variety of cooperative multi-agent tasks, including the challenging StarCraft II micromanagement benchmarks.
Physics-Aware Downsampling with Deep Learning for Scalable Flood Modeling
Authors: Niv Giladi, Zvika Ben-Haim, Sella Nevo, Yossi Matias, Daniel Soudry
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Background. Floods are the most common natural disaster in the world, affecting the lives of hundreds of millions. Flood forecasting is therefore a vitally important endeavor, typically achieved using physical water flow simulations, which rely on accurate terrain elevation maps. However, such simulations, based on solving partial differential equations, are computationally prohibitive on a large scale. This scalability issue is commonly alleviated using a coarse grid representation of the elevation map, though this representation may distort crucial terrain details, leading to significant inaccuracies in the simulation.\Contributions. We train a deep neural network to perform physics-informed downsampling of the terrain map: we optimize the coarse grid representation of the terrain maps, so that the flood prediction will match the fine grid solution. For the learning process to succeed, we configure a dataset specifically for this task. We demonstrate that with this method, it is possible to achieve a significant reduction in computational cost, while maintaining an accurate solution. A reference implementation accompanies the paper as well as documentation and code for dataset reproduction.
Systematic Generalization with Edge Transformers
Authors: Leon Bergen, Timothy O'Donnell, Dzmitry Bahdanau
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Recent research suggests that systematic generalization in natural language understanding remains a challenge for state-of-the-art neural models such as Transformers and Graph Neural Networks. To tackle this challenge, we propose Edge Transformer, a new model that combines inspiration from Transformers and rule-based symbolic AI. The first key idea in Edge Transformers is to associate vector states with every edge, that is, with every pair of input nodes---as opposed to just every node, as it is done in the Transformer model. The second major innovation is a triangular attention mechanism that updates edge representations in a way that is inspired by unification from logic programming. We evaluate Edge Transformer on compositional generalization benchmarks in relational reasoning, semantic parsing, and dependency parsing. In all three settings, the Edge Transformer outperforms Relation-aware, Universal and classical Transformer baselines.
TransformerFusion: Monocular RGB Scene Reconstruction using Transformers
Authors: Aljaz Bozic, Pablo Palafox, Justus Thies, Angela Dai, Matthias Niessner
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We introduce TransformerFusion, a transformer-based 3D scene reconstruction approach. From an input monocular RGB video, the video frames are processed by a transformer network that fuses the observations into a volumetric feature grid representing the scene; this feature grid is then decoded into an implicit 3D scene representation. Key to our approach is the transformer architecture that enables the network to learn to attend to the most relevant image frames for each 3D location in the scene, supervised only by the scene reconstruction task. Features are fused in a coarse-to-fine fashion, storing fine-level features only where needed, requiring lower memory storage and enabling fusion at interactive rates. The feature grid is then decoded to a higher-resolution scene reconstruction, using an MLP-based surface occupancy prediction from interpolated coarse-to-fine 3D features. Our approach results in an accurate surface reconstruction, outperforming state-of-the-art multi-view stereo depth estimation methods, fully-convolutional 3D reconstruction approaches, and approaches using LSTM- or GRU-based recurrent networks for video sequence fusion.
Maximum Likelihood Training of Score-Based Diffusion Models
Authors: Yang Song, Conor Durkan, Iain Murray, Stefano Ermon
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Score-based diffusion models synthesize samples by reversing a stochastic process that diffuses data to noise, and are trained by minimizing a weighted combination of score matching losses. The log-likelihood of score-based diffusion models can be tractably computed through a connection to continuous normalizing flows, but log-likelihood is not directly optimized by the weighted combination of score matching losses. We show that for a specific weighting scheme, the objective upper bounds the negative log-likelihood, thus enabling approximate maximum likelihood training of score-based diffusion models. We empirically observe that maximum likelihood training consistently improves the likelihood of score-based diffusion models across multiple datasets, stochastic processes, and model architectures. Our best models achieve negative log-likelihoods of 2.83 and 3.76 bits/dim on CIFAR-10 and ImageNet $32\times 32$ without any data augmentation, on a par with state-of-the-art autoregressive models on these tasks.
Global Convergence of Gradient Descent for Asymmetric Low-Rank Matrix Factorization
Authors: Tian Ye, Simon S Du
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the asymmetric low-rank factorization problem:\[\min_{\mathbf{U} \in \mathbb{R}^{m \times d}, \mathbf{V} \in \mathbb{R}^{n \times d}} \frac{1}{2}\|\mathbf{U}\mathbf{V}^\top -\mathbf{\Sigma}\|_F^2\]where $\mathbf{\Sigma}$ is a given matrix of size $m \times n$ and rank $d$. This is a canonical problem that admits two difficulties in optimization: 1) non-convexity and 2) non-smoothness (due to unbalancedness of $\mathbf{U}$ and $\mathbf{V}$). This is also a prototype for more complex problems such as asymmetric matrix sensing and matrix completion. Despite being non-convex and non-smooth, it has been observed empirically that the randomly initialized gradient descent algorithm can solve this problem in polynomial time. Existing theories to explain this phenomenon all require artificial modifications of the algorithm, such as adding noise in each iteration and adding a balancing regularizer to balance the $\mathbf{U}$ and $\mathbf{V}$.This paper presents the first proof that shows randomly initialized gradient descent converges to a global minimum of the asymmetric low-rank factorization problem with a polynomial rate. For the proof, we develop 1) a new symmetrization technique to capture the magnitudes of the symmetry and asymmetry, and 2) a quantitative perturbation analysis to approximate matrix derivatives.  We believe both are useful for other related non-convex problems.
Adaptive Data Augmentation on Temporal Graphs
Authors: Yiwei Wang, Yujun Cai, Yuxuan Liang, Henghui Ding, Changhu Wang, Siddharth Bhatia, Bryan Hooi
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Temporal Graph Networks (TGNs) are powerful on modeling temporal graph data based on their increased complexity. Higher complexity carries with it a higher risk of overfitting, which makes TGNs capture random noise instead of essential semantic information. To address this issue, our idea is to transform the temporal graphs using data augmentation (DA) with adaptive magnitudes, so as to effectively augment the input features and preserve the essential semantic information. Based on this idea, we present the MeTA (Memory Tower Augmentation) module: a multi-level module that processes the augmented graphs of different magnitudes on separate levels, and performs message passing across levels to provide adaptively augmented inputs for every prediction. MeTA can be flexibly applied to the training of popular TGNs to improve their effectiveness without increasing their time complexity. To complement MeTA, we propose three DA strategies to realistically model noise by modifying both the temporal and topological features. Empirical results on standard datasets show that MeTA yields significant gains for the popular TGN models on edge prediction and node classification in an efficient manner.
Regularized Frank-Wolfe for Dense CRFs: Generalizing Mean Field and Beyond
Authors: Đ.Khuê Lê-Huu, Karteek Alahari
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We introduce regularized Frank-Wolfe, a general and effective algorithm for inference and learning of dense conditional random fields (CRFs). The algorithm optimizes a nonconvex continuous relaxation of the CRF inference problem using vanilla Frank-Wolfe with approximate updates, which are equivalent to minimizing a regularized energy function. Our proposed method is a generalization of existing algorithms such as mean field or concave-convex procedure. This perspective not only offers a unified analysis of these algorithms, but also allows an easy way of exploring different variants that potentially yield better performance. We illustrate this in our empirical results on standard semantic segmentation datasets, where several instantiations of our regularized Frank-Wolfe outperform mean field inference, both as a standalone component and as an end-to-end trainable layer in a neural network. We also show that dense CRFs, coupled with our new algorithms, produce significant improvements over strong CNN baselines.
Terra: Imperative-Symbolic Co-Execution of Imperative Deep Learning Programs
Authors: Taebum Kim, Eunji Jeong, Geon-Woo Kim, Yunmo Koo, Sehoon Kim, Gyeongin Yu, Byung-Gon Chun
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Imperative programming allows users to implement their deep neural networks (DNNs) easily and has become an essential part of recent deep learning (DL) frameworks. Recently, several systems have been proposed to combine the usability of imperative programming with the optimized performance of symbolic graph execution. Such systems convert imperative Python DL programs to optimized symbolic graphs and execute them. However, they cannot fully support the usability of imperative programming. For example, if an imperative DL program contains a Python feature with no corresponding symbolic representation (e.g., third-party library calls or unsupported dynamic control flows) they fail to execute the program. To overcome this limitation, we propose Terra, an imperative-symbolic co-execution system that can handle any imperative DL programs while achieving the optimized performance of symbolic graph execution. To achieve this, Terra builds a symbolic graph by decoupling DL operations from Python features. Then, Terra conducts the imperative execution to support all Python features, while delegating the decoupled operations to the symbolic execution. We evaluated Terra’s performance improvement and coverage with ten imperative DL programs for several DNN architectures. The results show that Terra can speed up the execution of all ten imperative DL programs, whereas AutoGraph, one of the state-of-the-art systems, fails to execute five of them.
Uniform Sampling over Episode Difficulty
Authors: Sébastien Arnold, Guneet Dhillon, Avinash Ravichandran, Stefano Soatto
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Episodic training is a core ingredient of few-shot learning to train models on tasks with limited labelled data. Despite its success, episodic training remains largely understudied, prompting us to ask the question: what is the best way to sample episodes? In this paper, we first propose a method to approximate episode sampling distributions based on their difficulty. Building on this method, we perform an extensive analysis and find that sampling uniformly over episode difficulty outperforms other sampling schemes, including curriculum and easy-/hard-mining. As the proposed sampling method is algorithm agnostic, we can leverage these insights to improve few-shot learning accuracies across many episodic training algorithms. We demonstrate the efficacy of our method across popular few-shot learning datasets, algorithms, network architectures, and protocols.
Scalable Intervention Target Estimation in Linear Models
Authors: Burak Varici, Karthikeyan Shanmugam, Prasanna Sattigeri, Ali Tajer
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: This paper considers the problem of estimating the unknown intervention targets in a causal directed acyclic graph from observational and interventional data. The focus is on soft interventions in linear structural equation models (SEMs). Current approaches to causal structure learning either work with known intervention targets or use hypothesis testing to discover the unknown intervention targets even for linear SEMs. This severely limits their scalability and sample complexity. This paper proposes a scalable and efficient algorithm that consistently identifies all intervention targets. The pivotal idea is to estimate the intervention sites from the difference between the precision matrices associated with the observational and interventional datasets. It involves repeatedly estimating such sites in different subsets of variables. The proposed algorithm can be used to also update a given observational Markov equivalence class into the interventional Markov equivalence class. Consistency, Markov equivalency, and sample complexity are established analytically. Finally, simulation results on both real and synthetic data demonstrate the gains of the proposed approach for scalable causal structure recovery. Implementation of the algorithm and the code to reproduce the simulation results are available at \url{https://github.com/bvarici/intervention-estimation}.
Play to Grade: Testing Coding Games as Classifying Markov Decision Process
Authors: Allen Nie, Emma Brunskill, Chris Piech
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Contemporary coding education often presents students with the task of developing programs that have user interaction and complex dynamic systems, such as mouse based games. While pedagogically compelling, there are no contemporary autonomous methods for providing feedback. Notably, interactive programs are impossible to grade by traditional unit tests. In this paper we formalize the challenge of providing feedback to interactive programs as a task of classifying Markov Decision Processes (MDPs). Each student's program fully specifies an MDP where the agent needs to operate and decide, under reasonable generalization, if the dynamics and reward model of the input MDP should be categorized as correct or broken. We demonstrate that by designing a cooperative objective between an agent and an autoregressive model, we can use the agent to sample differential trajectories from the input MDP that allows a classifier to determine membership: Play to Grade. Our method enables an automatic feedback system for interactive code assignments. We release a dataset of 711,274 anonymized student submissions to a single assignment with hand-coded bug labels to support future research.
Distributional Reinforcement Learning for Multi-Dimensional Reward Functions
Authors: Pushi Zhang, Xiaoyu Chen, Li Zhao, Wei Xiong, Tao Qin, Tie-Yan Liu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: A growing trend for value-based reinforcement learning (RL) algorithms is to capture more information than scalar value functions in the value network. One of the most well-known methods in this branch is distributional RL, which models return distribution instead of scalar value. In another line of work, hybrid reward architectures (HRA) in RL have studied to model source-specific value functions for each source of reward, which is also shown to be beneficial in performance. To fully inherit the benefits of distributional RL and hybrid reward architectures, we introduce Multi-Dimensional Distributional DQN (MD3QN), which extends distributional RL to model the joint return distribution from multiple reward sources. As a by-product of joint distribution modeling, MD3QN can capture not only the randomness in returns for each source of reward, but also the rich reward correlation between the randomness of different sources. We prove the convergence for the joint distributional Bellman operator and build our empirical algorithm by minimizing the Maximum Mean Discrepancy between joint return distribution and its Bellman target. In experiments, our method accurately models the joint return distribution in environments with richly correlated reward functions, and outperforms previous RL methods utilizing multi-dimensional reward functions in the control setting.
Differentiable Unsupervised Feature Selection based on a Gated Laplacian
Authors: Ofir Lindenbaum, Uri Shaham, Erez Peterfreund, Jonathan Svirsky, Nicolas Casey, Yuval Kluger
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Scientific observations may consist of a large number of variables (features). Selecting a subset of meaningful features is often crucial for identifying patterns hidden in the ambient space. In this paper, we present a method for unsupervised feature selection, and we demonstrate its advantage in clustering, a common unsupervised task. We propose a differentiable loss that combines a graph Laplacian-based score that favors low-frequency features with a gating mechanism for removing nuisance features. Our method improves upon the naive graph Laplacian score by replacing it with a gated variant computed on a subset of low-frequency features. We identify this subset by learning the parameters of continuously relaxed Bernoulli variables, which gate the entire feature space. We mathematically motivate the proposed approach and demonstrate that it is crucial to compute the graph Laplacian on the gated inputs rather than on the full feature set in the high noise regime. Using several real-world examples, we demonstrate the efficacy and advantage of the proposed approach over leading baselines.
Smooth Bilevel Programming for Sparse Regularization
Authors: Clarice Poon, Gabriel Peyré
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Iteratively reweighted least square (IRLS) is a popular approach to solve sparsity-enforcing regression problems in machine learning. State of the art approaches are more efficient but typically rely on specific coordinate pruning schemes. In this work, we show how a surprisingly simple re-parametrization of IRLS, coupled with a bilevel resolution (instead of an alternating scheme) is able to achieve top performances on a wide range of sparsity (such as Lasso, group Lasso and trace norm regularizations), regularization strength (including hard constraints), and design matrices (ranging from correlated designs to differential operators). Similarly to IRLS, our method only involves linear systems resolutions, but in sharp contrast, corresponds to the minimization of a smooth function. Despite being non-convex, we show that there is no spurious minima and that saddle points are "ridable'', so that there always exists a descent direction.  We thus advocate for the use of a BFGS quasi-Newton solver, which makes our approach  simple, robust and efficient. We perform a numerical benchmark of the convergence speed of our algorithm against state of the art solvers for Lasso, group Lasso, trace norm and linearly constrained problems. These results highlight the versatility of our approach, removing the need to use different solvers depending on the specificity of the ML problem under study.
Grounding Representation Similarity Through Statistical Testing
Authors: Frances Ding, Jean-Stanislas Denain, Jacob Steinhardt
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: To understand neural network behavior, recent works quantitatively compare different networks' learned representations using canonical correlation analysis (CCA), centered kernel alignment (CKA), and other dissimilarity measures. Unfortunately, these widely used measures often disagree on fundamental observations, such as whether deep networks differing only in random initialization learn similar representations. These disagreements raise the question: which, if any, of these dissimilarity measures should we believe? We provide a framework to ground this question through a concrete test: measures should have \emph{sensitivity} to changes that affect functional behavior, and \emph{specificity} against changes that do not. We quantify this through a variety of functional behaviors including probing accuracy and robustness to distribution shift, and examine changes such as varying random initialization and deleting principal components. We find that current metrics exhibit different weaknesses, note that a classical baseline performs surprisingly well, and highlight settings where all metrics appear to fail, thus providing a challenge set for further improvement.
A Consciousness-Inspired Planning Agent for Model-Based Reinforcement Learning
Authors: Mingde Zhao, Zhen Liu, Sitao Luan, Shuyuan Zhang, Doina Precup, Yoshua Bengio
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We present an end-to-end, model-based deep reinforcement learning agent which dynamically attends to relevant parts of its state during planning. The agent uses a bottleneck mechanism over a set-based representation to force the number of entities to which the agent attends at each planning step to be small. In experiments, we investigate the bottleneck mechanism with several sets of customized environments featuring different challenges. We consistently observe that the design allows the planning agents to generalize their learned task-solving abilities in compatible unseen environments by attending to the relevant objects, leading to better out-of-distribution generalization performance.
Reward-Free Model-Based Reinforcement Learning with Linear Function Approximation
Authors: Weitong ZHANG, Dongruo Zhou, Quanquan Gu
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We study the model-based reward-free reinforcement learning with linear function approximation for episodic Markov decision processes (MDPs). In this setting, the agent works in two phases. In the exploration phase, the agent interacts with the environment and collects samples without the reward. In the planning phase, the agent is given a specific reward function and uses samples collected from the exploration phase to learn a good policy. We propose a new provably efficient algorithm, called UCRL-RFE under the Linear Mixture MDP assumption, where the transition probability kernel of the MDP can be parameterized by a linear function over certain feature mappings defined on the triplet of state, action, and next state. We show that to obtain an $\epsilon$-optimal policy for arbitrary reward function, UCRL-RFE needs to sample at most $\tilde O(H^5d^2\epsilon^{-2})$ episodes during the exploration phase. Here, $H$ is the length of the episode, $d$ is the dimension of the feature mapping. We also propose a variant of UCRL-RFE using Bernstein-type bonus and show that it needs to sample at most $\tilde O(H^4d(H + d)\epsilon^{-2})$ to achieve an $\epsilon$-optimal policy. By constructing a special class of linear Mixture MDPs, we also prove that for any reward-free algorithm, it needs to sample at least $\tilde \Omega(H^2d\epsilon^{-2})$ episodes to obtain an $\epsilon$-optimal policy. Our upper bound matches the lower bound in terms of the dependence on $\epsilon$ and the dependence on $d$ if $H \ge d$.
Beltrami Flow and Neural Diffusion on Graphs
Authors: Benjamin Chamberlain, James Rowbottom, Davide Eynard, Francesco Di Giovanni, Xiaowen Dong, Michael Bronstein
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We propose a novel class of graph neural networks based on the discretized Beltrami flow, a non-Euclidean diffusion PDE. In our model, node features are supplemented with  positional encodings derived from the graph topology and jointly evolved by the Beltrami flow,  producing simultaneously continuous feature learning, topology evolution. The resulting model generalizes many popular graph neural networks and achieves state-of-the-art results on several benchmarks.
Think Big, Teach Small: Do Language Models Distil Occam’s Razor?
Authors: Gonzalo Jaimovitch-Lopez, David Castellano Falcón, Cesar Ferri, José Hernández-Orallo
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Large language models have recently shown a remarkable ability for few-shot learning, including patterns of algorithmic nature. However, it is still an open question to determine what kind of patterns these models can capture and how many examples they need in their prompts. We frame this question as a teaching problem with strong priors, and study whether language models can identify simple algorithmic concepts from small witness sets. In particular, we explore how several GPT architectures, program induction systems and humans perform in terms of the complexity of the concept and the number of additional examples, and how much their behaviour differs. This first joint analysis of language models and machine teaching can address key questions for artificial intelligence and machine learning, such as whether some strong priors, and Occam’s razor in particular, can be distilled from data, making learning from a few examples possible.
Disentangling Identifiable Features from Noisy Data with Structured Nonlinear ICA
Authors: Hermanni Hälvä, Sylvain Le Corff, Luc Lehéricy, Jonathan So, Yongjie Zhu, Elisabeth Gassiat, Aapo Hyvarinen
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We introduce a new general identifiable framework for principled disentanglement referred to as Structured Nonlinear Independent Component Analysis (SNICA). Our contribution is to extend the identifiability theory of deep generative models for a very broad class of structured models. While previous works have shown identifiability for specific classes of time-series models, our theorems extend this to more general temporal structures as well as to models with more complex  structures such as spatial dependencies. In particular, we establish the major result that identifiability for this framework holds even in the presence of noise of unknown distribution. Finally, as an example of our framework's flexibility, we introduce the first nonlinear ICA model for time-series that combines the following very useful properties: it accounts for both nonstationarity and autocorrelation in a fully unsupervised setting;  performs dimensionality reduction;  models hidden states; and  enables principled estimation and inference by variational maximum-likelihood.
Conditionally Parameterized, Discretization-Aware Neural Networks for Mesh-Based Modeling of Physical Systems
Authors: Jiayang Xu, Aniruddhe Pradhan, Karthikeyan Duraisamy
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Simulations of complex physical systems are typically realized by discretizing partial differential equations (PDEs) on unstructured meshes. While neural networks have recently been explored for the surrogate and reduced order modeling of PDE solutions, they often ignore interactions or hierarchical relations between input features, and process them as concatenated mixtures. We generalize the idea of conditional parameterization -- using trainable functions of input parameters to generate the weights of a neural network, and extend them in a flexible way to encode critical information. Inspired by discretized numerical methods, choices of the parameters include physical quantities and mesh topology features. The functional relation between the modeled features and the parameters is built into the network architecture. The method is implemented on different networks and applied to frontier scientific machine learning tasks including the discovery of unmodeled physics, super-resolution of coarse fields, and the simulation of unsteady flows with chemical reactions. The results show that the conditionally-parameterized networks provide superior performance compared to their traditional counterparts. The CP-GNet - an architecture that can be trained on very few data snapshots - is proposed as the first deep learning model capable of standalone prediction of reacting flows on irregular meshes.
Adaptive Conformal Inference Under Distribution Shift
Authors: Isaac Gibbs, Emmanuel Candes
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: We develop methods for forming prediction sets in an online setting where the data generating distribution is allowed to vary over time in an unknown fashion. Our framework builds on ideas from conformal inference to provide a general wrapper that can be combined with any black box method that produces point predictions of the unseen label or estimated quantiles of its distribution. While previous conformal inference methods rely on the assumption that the data are exchangeable, our adaptive approach provably achieves the desired coverage frequency over long-time intervals irrespective of the true data generating process. We accomplish this by modelling the distribution shift as a learning problem in a single parameter whose optimal value is varying over time and must be continuously re-estimated. We test our method, adaptive conformal inference, on two real world datasets and find that its predictions are robust to visible and significant distribution shifts.
Periodic Activation Functions Induce Stationarity
Authors: Lassi Meronen, Martin Trapp, Arno Solin
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Neural network models are known to reinforce hidden data biases, making them unreliable and difficult to interpret. We seek to build models that `know what they do not know' by introducing inductive biases in the function space. We show that periodic activation functions in Bayesian neural networks establish a connection between the prior on the network weights and translation-invariant, stationary Gaussian process priors. Furthermore, we show that this link goes beyond sinusoidal (Fourier) activations by also covering triangular wave and periodic ReLU activation functions. In a series of experiments, we show that periodic activation functions obtain comparable performance for in-domain data and capture sensitivity to perturbed inputs in deep neural networks for out-of-domain detection.
Towards Optimal Strategies for Training Self-Driving Perception Models in Simulation
Authors: David Acuna, Jonah Philion, Sanja Fidler
Published in: Advances in Neural Information Processing Systems 34  (NeurIPS 2021) (Main Conference Track), 2021

Abstract: Autonomous driving relies on a huge volume of real-world data to be labeled to high precision.  Alternative solutions seek to exploit driving simulators that can generate large amounts of labeled data with a plethora of content variations. However, the domain gap between the synthetic and real data remains,  raising the following important question: What are the best way to utilize a self-driving simulator for perception tasks?. In this work, we build on top of recent advances in domain-adaptation theory, and from this perspective, propose ways to minimize the reality gap. We primarily focus on the use of labels in the synthetic domain alone. Our approach introduces both a principled way to learn neural-invariant representations and a  theoretically inspired view on how to sample the data from the simulator. Our method is easy to implement in practice as it is agnostic of the network architecture and the choice of the simulator.   We showcase our approach on the bird's-eye-view vehicle segmentation task with multi-sensor data (cameras, lidar) using an open-source simulator (CARLA), and evaluate the entire framework on a real-world dataset (nuScenes). Last but not least, we show what types of variations (e.g. weather conditions, number of assets, map design and color diversity) matter to perception networks when trained with driving simulators, and which ones can be compensated for with our domain adaptation technique.