nils-herrmann/clean_scirepeval huggingface dataset:
Neural Structured Prediction for Inductive Node Classification
Authors: Meng Qu, Huiyu Cai, Jian Tang

This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test graphs. This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e.g., conditional random fields (CRFs). In this paper, we present a new approach called the Structured Proxy Network (SPN), which combines the advantages of both worlds. SPN defines flexible potential functions of CRFs with GNNs. However, learning such a model is nontrivial as it involves optimizing a maximin game with high-cost inference. Inspired by the underlying connection between joint and marginal distributions defined by Markov networks, we propose to solve an approximate version of the optimization problem as a proxy, which yields a near-optimal solution, making learning more efficient. Extensive experiments on two settings show that our approach outperforms many competitive baselines.
What are the Statistical Limits of Offline RL with Linear Function Approximation?
Authors: Ruosong Wang, Dean Foster, Sham M. Kakade

Offline reinforcement learning seeks to utilize offline (observational) data to guide the learning of (causal) sequential decision making strategies. The hope is that offline reinforcement learning coupled with function approximation methods (to deal with the curse of dimensionality) can provide a means to help alleviate the excessive sample complexity burden in modern sequential decision making problems. However, the extent to which this broader approach can be effective is not well understood, where the literature largely consists of sufficient conditions.

This work focuses on the basic question of what are necessary representational and distributional conditions that permit provable sample-efficient offline reinforcement learning. Perhaps surprisingly, our main result shows that even if: i) we have realizability in that the true value function of \emph{every} policy is linear in a given set of features and 2) our off-policy data has good  coverage over all features (under a strong spectral condition), any algorithm still (information-theoretically) requires a number of offline samples that is exponential in the problem horizon to non-trivially estimate the value of \emph{any} given policy. Our results highlight that sample-efficient offline policy evaluation is not possible unless significantly stronger conditions hold; such conditions include either having low distribution shift (where the offline data distribution is close to the distribution of the policy to be evaluated) or significantly stronger representational conditions (beyond realizability).
Distributional Generalization: Structure Beyond Test Error
Authors: Preetum Nakkiran, Yamini Bansal

Classifiers in machine learning are often reduced to single dimensional quantities, such as test error or loss. Here, we initiate a much richer study of classifiers by considering the entire joint distribution of their inputs and outputs. We present both new empirical behaviors of standard classifiers, as well as quantitative conjectures which capture these behaviors. Informally, our conjecture states: the output distribution of an interpolating classifier matches the distribution of true labels, when conditioned on certain subgroups of the input space. For example, if we mislabel 30% of dogs as cats in the train set of CIFAR-10, then a ResNet trained to interpolation will in fact mislabel roughly 30% of dogs as cats on the *test set* as well, while leaving other classes unaffected. This conjecture has implications for the theory of overparameterization, scaling limits, implicit bias, and statistical consistency. Further, it can be seen as a new kind of generalization, which goes beyond measuring single-dimensional quantities to measuring entire distributions.
Demystifying overcomplete nonlinear auto-encoders: fast SGD convergence towards sparse representation from random initialization
Authors: Cheng Tang, Claire Monteleoni

Auto-encoders are commonly used for unsupervised representation learning and for pre-training deeper neural networks.
When its activation function is linear and the encoding dimension (width of hidden layer) is smaller than the input dimension, it is well known that auto-encoder is optimized to learn the principal components of the data distribution (Oja1982).
However, when the activation is nonlinear and when the width is larger than the input dimension (overcomplete), auto-encoder behaves differently from PCA, and in fact is known to perform well empirically for sparse coding problems. 

We provide a theoretical explanation for this empirically observed phenomenon, when rectified-linear unit (ReLu) is adopted as the activation function and the hidden-layer width is set to be large.
In this case, we show that, with significant probability, initializing the weight matrix of an auto-encoder by sampling from a spherical Gaussian distribution followed by stochastic gradient descent (SGD) training converges towards the ground-truth representation for a class of sparse dictionary learning models.
In addition, we can show that, conditioning on convergence, the expected convergence rate is O(1/t), where t is the number of updates.
Our analysis quantifies how increasing hidden layer width helps the training performance when random initialization is used, and how the norm of network weights influence the speed of SGD convergence.
Learning Actionable Representations with Goal Conditioned Policies
Authors: Dibya Ghosh, Abhishek Gupta, Sergey Levine

Representation learning is a central challenge across a range of machine learning areas. In reinforcement learning, effective and functional representations have the potential to tremendously accelerate learning progress and solve more challenging problems. Most prior work on representation learning has focused on generative approaches, learning representations that capture all the underlying factors of variation in the observation space in a more disentangled or well-ordered manner. In this paper, we instead aim to learn functionally salient representations: representations that are not necessarily complete in terms of capturing all factors of variation in the observation space, but rather aim to capture those factors of variation that are important for decision making -- that are "actionable". These representations are aware of the dynamics of the environment, and capture only the elements of the observation that are necessary for decision making rather than all factors of variation, eliminating the need for explicit reconstruction. We show how these learned representations can be useful to improve exploration for sparse reward problems, to enable long horizon hierarchical reinforcement learning, and as a state representation for learning policies for downstream tasks. We evaluate our method on a number of simulated environments, and compare it to prior methods for representation learning, exploration, and hierarchical reinforcement learning.
Exploring single-path Architecture Search ranking correlations
Authors: Kevin Alexander Laube, Andreas Zell

Recently presented benchmarks for Neural Architecture Search (NAS) provide the results of training thousands of different architectures in a specific search space, thus enabling the fair and rapid comparison of different methods.
Based on these results, we quantify the ranking correlations of single-path architecture search methods
in different search space subsets and under several training variations;
studying their impact on the expected search results.
The experiments support the few-shot approach and Linear Transformers,
provide evidence against disabling cell topology sharing during the training phase or using strong regularization in the NAS-Bench-201 search space,
and show the necessity of further research regarding super-network size and path sampling strategies.
CausalGAN: Learning Causal Implicit Generative Models with Adversarial Training
Authors: Murat Kocaoglu, Christopher Snyder, Alexandros G. Dimakis, Sriram Vishwanath

We introduce causal implicit generative models (CiGMs): models that allow sampling from not only the true observational but also the true interventional distributions. We show that adversarial training can be used to learn a CiGM, if the generator architecture is structured based on a given causal graph. We consider the application of conditional and interventional sampling of face images with binary feature labels, such as mustache, young. We preserve the dependency structure between the labels with a given causal graph. We devise a two-stage procedure for learning a CiGM over the labels and the image. First we train a CiGM over the binary labels using a  Wasserstein GAN where the generator neural network is consistent with the causal graph between the labels. Later, we combine this with a conditional GAN to generate images conditioned on the binary labels. We propose two new conditional GAN architectures: CausalGAN and CausalBEGAN. We show that the optimal generator of the CausalGAN, given the labels, samples from the image distributions conditioned on these labels. The conditional GAN combined with a trained CiGM for the labels is then a CiGM over the labels and the generated image. We show that the proposed architectures can be used to sample from observational and interventional image distributions, even for interventions which do not naturally occur in the dataset.
Estimating Treatment Effects via Orthogonal Regularization
Authors: Tobias Hatt, Stefan Feuerriegel

Decision-making often requires accurate estimation of causal effects from observational data. This is challenging as outcomes of alternative decisions are not observed and have to be estimated. Previous methods estimate outcomes based on unconfoundedness but neglect any constraints that unconfoundedness imposes on the outcomes. In this paper, we propose a novel regularization framework in which we formalize unconfoundedness as an orthogonality constraint. We provide theoretical guarantees that this yields an asymptotically normal estimator for the average causal effect. Compared to other estimators, its asymptotic variance is strictly smaller. Based on our regularization framework, we develop deep orthogonal networks for unconfounded treatments (DONUT) which learn outcomes that are orthogonal to the treatment assignment. Using a variety of benchmark datasets for causal inference, we demonstrate that DONUT outperforms the state-of-the-art substantially.
BASGD: Buffered Asynchronous SGD for Byzantine Learning
Authors: Yi-Rui Yang, Wu-Jun Li

Distributed learning has become a hot research topic due to its wide application in cluster-based large-scale learning, federated learning, edge computing and so on. Most traditional distributed learning methods typically assume no failure or attack on workers. However, many unexpected cases, such as communication failure and even malicious attack, may happen in real applications. Hence, Byzantine learning (BL), which refers to distributed learning with failure or attack, has recently attracted much attention. Most existing BL methods are synchronous, which are impractical in some applications due to heterogeneous or offline workers. In these cases, asynchronous BL (ABL) is usually preferred. In this paper, we propose a novel method, called buffered asynchronous stochastic gradient descent (BASGD), for ABL. To the best of our knowledge, BASGD is the first ABL method that can resist malicious attack without storing any instances on server. Compared with those methods which need to store instances on server, BASGD takes less risk of privacy leakage. BASGD is proved to be convergent, and be able to resist failure or attack. Empirical results show that BASGD significantly outperforms vanilla ASGD and other ABL baselines when there exists failure or attack on workers.
Sequence-level Intrinsic Exploration Model for Partially Observable Domains
Authors: Haiyan Yin, Jianda Chen, Sinno Jialin Pan

Training reinforcement learning policies in partially observable domains with sparse reward signal is an important and open problem for the research community. In this paper, we introduce a new sequence-level intrinsic novelty model to tackle the challenge of training reinforcement learning policies in sparse rewarded partially observable domains. First, we propose a new reasoning paradigm to infer the novelty for the partially observable states, which is built upon forward dynamics prediction. Different from conventional approaches that perform self-prediction or one-step forward prediction, our proposed approach engages open-loop multi-step prediction, which enables the difficulty of novelty prediction to flexibly scale and thus results in high-quality novelty scores. Second, we propose a novel dual-LSTM architecture to facilitate the sequence-level reasoning over the partially observable state space.  Our proposed architecture efficiently synthesizes information from an observation sequence and an action sequence to derive meaningful latent representations for inferring the novelty for states. To evaluate the efficiency of our proposed approach, we conduct extensive experiments on several challenging 3D navigation tasks from ViZDoom and DeepMind Lab. We also present results on two hard-exploration domains from Atari 2600 series in Appendix to demonstrate our proposed approach could generalize beyond partially observable navigation tasks. Overall, the experiment results reveal that our proposed intrinsic novelty model could outperform several state-of-the-art curiosity baselines with considerable significance in the testified domains.
Learning Lagrangian Fluid Dynamics with Graph Neural Networks
Authors: Zijie Li, Amir Barati Farimani

We present a data-driven model for fluid simulation under Lagrangian representation. Our model uses graphs to describe the fluid field, where physical quantities are encoded as node and edge features. Instead of directly predicting the acceleration or position correction given the current state, we decompose the simulation scheme into separate parts - advection, collision, and pressure projection. For these different reasoning tasks, we propose two kinds of graph neural network structures, node-focused networks, and edge-focused networks. By introducing physics prior knowledge, our model can be efficient in terms of training and inference. Our tests show that the learned model can produce accurate results and remain stable in scenarios with a large amount of particles and different geometries. Unlike many previous works, further tests demonstrate that our model is able to retain many important physical properties of incompressible fluids, such as minor divergence and reasonable pressure distribution. Additionally, our model can adopt a range of time step sizes different from ones using in the training set, which indicates its robust generalization capability.
Cheap DNN Pruning with Performance Guarantees 
Authors: Konstantinos Pitas, Mike Davies, Pierre Vandergheynst

Recent DNN pruning algorithms have succeeded in reducing the number of parameters in fully connected layers often with little or no drop in classification accuracy. However most of the existing pruning schemes either have to be applied during training or require a costly retraining procedure after pruning to regain classification accuracy. In this paper we propose a cheap pruning algorithm based on difference of convex (DC) optimisation. We also provide theoretical analysis for the growth in the Generalisation Error (GE) of the new pruned network. Our method can be used with any convex regulariser and allows for a controlled degradation in classification accuracy while being orders of magnitude faster than competing approaches. Experiments on common feedforward neural networks show that for sparsity levels above 90% our method achieves 10% higher classification accuracy compared to Hard Thresholding.
Sparse Uncertainty Representation in Deep Learning with Inducing Weights
Authors: Hippolyt Ritter, Martin Kukla, Cheng Zhang, Yingzhen Li

Bayesian neural networks and deep ensembles represent two modern paradigms of uncertainty quantification in deep learning. Yet these approaches struggle to scale mainly due to memory inefficiency issues, since they require parameter storage several times higher than their deterministic counterparts. To address this, we augment the weight matrix of each layer  with a small number of inducing weights, thereby projecting the uncertainty quantification into such low dimensional spaces. We further extend Matheron's conditional Gaussian sampling rule to enable fast weight sampling, whichenable our inference method to maintain reasonable run-time as compared with ensembles. Importantly, our approach achieves competitive performance to the state-of-the-art in prediction and uncertainty estimation tasks with fully connected neural networks and ResNets, while reducing the parameter size to $\leq 47.9\%$ of that of a single neural network.
Improving Search Through A3C Reinforcement Learning Based Conversational Agent
Authors: Milan Aggarwal, Aarushi Arora, Shagun Sodhani, Balaji Krishnamurthy

We develop a reinforcement learning based search assistant which can assist users through a set of actions and sequence of interactions to enable them realize their intent. Our approach caters to subjective search where the user is seeking digital assets such as images which is fundamentally different from the tasks which have objective and limited search modalities. Labeled conversational data is generally not available in such search tasks and training the agent through human interactions can be time consuming. We propose a stochastic virtual user which impersonates a real user and can be used to sample user behavior efficiently to train the agent which accelerates the bootstrapping of the agent. We develop A3C algorithm based context preserving architecture which enables the agent to provide contextual assistance to the user. We compare the A3C agent with Q-learning and evaluate its performance on average rewards and state values it obtains with the virtual user in validation episodes. Our experiments show that the agent learns to achieve higher rewards and better states.
Selective sampling for accelerating  training of deep neural networks
Authors: Berry Weinstein, Shai Fine, Yacov Hel-Or

We present a selective sampling method designed to accelerate the training of deep neural networks. To this end,  we introduce a novel measurement,  the {\it minimal margin score} (MMS), which measures the minimal amount of displacement an input should take until its predicted classification is switched.   For multi-class linear classification,  the MMS measure is a natural generalization of the margin-based selection criterion, which was thoroughly studied in the binary classification setting.  In addition, the MMS measure provides an interesting insight into the progress of the training process and can be useful for designing and monitoring new training regimes. Empirically we demonstrate a substantial acceleration when training commonly used deep neural network architectures for popular image classification tasks.  The efficiency of our method is compared against the standard training procedures, and against commonly used selective sampling alternatives: Hard negative mining selection, and Entropy-based selection.
Finally, we demonstrate an additional speedup when we adopt a more aggressive learning-drop regime while using the MMS selective sampling method.
AutoGrow: Automatic Layer Growing in Deep Convolutional Networks
Authors: Wei Wen, Feng Yan, Hai Li

Depth is a key component of Deep Neural Networks (DNNs), however, designing depth is heuristic and requires many human efforts. We propose AutoGrow to automate depth discovery in DNNs: starting from a shallow seed architecture, AutoGrow grows new layers if the growth improves the accuracy; otherwise, stops growing and thus discovers the depth. We propose robust growing and stopping policies to generalize to different network architectures and datasets. Our experiments show that by applying the same policy to different network architectures, AutoGrow can always discover near-optimal depth on various datasets of MNIST, FashionMNIST, SVHN, CIFAR10, CIFAR100 and ImageNet. For example, in terms of accuracy-computation trade-off, AutoGrow discovers a better depth combination in ResNets than human experts. Our AutoGrow is efficient. It discovers depth within similar time of training a single DNN.
Amata: An Annealing Mechanism for Adversarial Training Acceleration
Authors: Nanyang Ye, Qianxiao Li, Zhanxing Zhu

Despite of the empirical success in various domains, it has been revealed that deep neural networks are vulnerable to maliciously perturbed input data that much degrade their performance. This is known as adversarial attacks. To counter adversarial attacks, adversarial training formulated as a form of robust optimization has been demonstrated to be effective. However, conducting adversarial training brings much computational overhead compared with standard training. In order to reduce the computational cost, we propose a simple yet effective modification to the commonly used projected gradient descent (PGD) adversarial training by increasing the number of adversarial training steps and decreasing the adversarial training step size gradually as training proceeds. We analyze the optimality of this annealing mechanism through the lens of optimal control theory, and we also prove the convergence of our proposed algorithm. Numerical experiments on standard datasets, such as MNIST and CIFAR10, show that our method can achieve similar or even better robustness with around 1/3 to 1/2 computation time compared with PGD.
Efficiently testing local optimality and escaping saddles for ReLU networks
Authors: Chulhee Yun, Suvrit Sra, Ali Jadbabaie

We provide a theoretical algorithm for checking local optimality and escaping saddles at nondifferentiable points of empirical risks of two-layer ReLU networks. Our algorithm receives any parameter value and returns: local minimum, second-order stationary point, or a strict descent direction. The presence of M data points on the nondifferentiability of the ReLU divides the parameter space into at most 2^M regions, which makes analysis difficult. By exploiting polyhedral geometry, we reduce the total computation down to one convex quadratic program (QP) for each hidden node, O(M) (in)equality tests, and one (or a few) nonconvex QP. For the last QP, we show that our specific problem can be solved efficiently, in spite of nonconvexity. In the benign case, we solve one equality constrained QP, and we prove that projected gradient descent solves it exponentially fast. In the bad case, we have to solve a few more inequality constrained QPs, but we prove that the time complexity is exponential only in the number of inequality constraints. Our experiments show that either benign case or bad case with very few inequality constraints occurs, implying that our algorithm is efficient in most cases.