nils-herrmann/clean_scirepeval huggingface dataset:
On Mutual Information Maximization for Representation Learning
Authors: Michael Tschannen, Josip Djolonga, Paul K. Rubenstein, Sylvain Gelly, Mario Lucic

Many recent methods for unsupervised or self-supervised representation learning train feature extractors by maximizing an estimate of the mutual information (MI) between different views of the data. This comes with several immediate problems: For example, MI is notoriously hard to estimate, and using it as an objective for representation learning may lead to highly entangled representations due to its invariance under arbitrary invertible transformations. Nevertheless, these methods have been repeatedly shown to excel in practice. In this paper we argue, and provide empirical evidence, that the success of these methods cannot be attributed to the properties of MI alone, and that they strongly depend on the inductive bias in both the choice of feature extractor architectures and the parametrization of the employed MI estimators. Finally, we establish a connection to deep metric learning and argue that this interpretation may be a plausible explanation for the success of the recently introduced methods.
SSD: A Unified Framework for Self-Supervised Outlier Detection
Authors: Vikash Sehwag, Mung Chiang, Prateek Mittal

We ask the following question: what training information is required to design an effective outlier/out-of-distribution (OOD) detector, i.e., detecting samples that lie far away from training distribution? Since unlabeled data is easily accessible for many applications, the most compelling approach is to develop detectors based on only unlabeled in-distribution data. However, we observe that most existing detectors based on unlabeled data perform poorly, often equivalent to a random prediction. In contrast, existing state-of-the-art OOD detectors achieve impressive performance but require access to fine-grained data labels for supervised training. We propose SSD, an outlier detector based on only unlabeled in-distribution data. We use self-supervised representation learning followed by a Mahalanobis distance based detection in the feature space. We demonstrate that SSD outperforms most existing detectors based on unlabeled data by a large margin. Additionally, SSD even achieves performance on par, and sometimes even better, with supervised training based detectors.  Finally, we expand our detection framework with two key extensions. First, we formulate few-shot OOD detection, in which the detector has access to only one to five samples from each class of the targeted OOD dataset. Second, we extend our framework to incorporate training data labels, if available. We find that our novel detection framework based on SSD displays enhanced performance with these extensions, and achieves state-of-the-art performance. Our code is publicly available at https://github.com/inspire-group/SSD.
The Logical Expressiveness of Graph Neural Networks
Authors: Pablo Barceló, Egor V. Kostylev, Mikael Monet, Jorge Pérez, Juan Reutter, Juan Pablo Silva

The ability of graph neural networks (GNNs) for distinguishing nodes in graphs has been recently characterized in terms of the Weisfeiler-Lehman (WL) test for checking graph isomorphism. This characterization, however, does not settle the issue of which Boolean node classifiers (i.e., functions classifying nodes in graphs as true or  false) can be expressed by GNNs.  We tackle this problem by focusing on Boolean classifiers expressible as formulas in the logic FOC2, a well-studied fragment of first order logic. FOC2 is tightly related to the WL test, and hence to GNNs. We start by studying a popular class of GNNs, which we call AC-GNNs, in which the features of each node in the graph are updated, in successive layers, only in terms of the features of its neighbors.  We show that this class of GNNs is too weak to capture all FOC2 classifiers, and provide a syntactic characterization of  the largest subclass of FOC2 classifiers that can be captured by AC-GNNs. This subclass coincides with a logic heavily used by the knowledge representation community. We then look at what needs to be added to AC-GNNs for capturing all FOC2 classifiers. We show that it suffices to add readout functions, which allow to update the features of a node not only in terms of its neighbors, but also in terms of a global attribute vector. We call GNNs of this kind ACR-GNNs. We experimentally validate our findings showing that, on synthetic data conforming to FOC2 formulas, AC-GNNs struggle to fit the training data while ACR-GNNs can generalize even to graphs of sizes not seen during training.
CADDA: Class-wise Automatic Differentiable Data Augmentation for EEG Signals
Authors: Cédric Rommel, Thomas Moreau, Joseph Paillard, Alexandre Gramfort

Data augmentation is a key element of deep learning pipelines, as it informs the network during training about transformations of the input data that keep the label unchanged. Manually finding adequate augmentation methods and parameters for a given pipeline is however rapidly cumbersome. In particular, while intuition can guide this decision for images, the design and choice of augmentation policies remains unclear for more complex types of data, such as neuroscience signals. Besides, class-dependent augmentation strategies have been surprisingly unexplored in the literature, although it is quite intuitive: changing the color of a car image does not change the object class to be predicted, but doing the same to the picture of an orange does. This paper investigates gradient-based automatic data augmentation algorithms  amenable to class-wise policies with exponentially larger search spaces. Motivated by supervised learning applications using EEG signals for which good augmentation policies are mostly unknown, we propose a new differentiable relaxation of the problem. In the class-agnostic setting, results show that our new relaxation leads to optimal performance with faster training than competing gradient-based methods, while also outperforming gradient-free methods in the class-wise setting. This work proposes also novel differentiable augmentation operations relevant for sleep stage classification.
Locally Free Weight Sharing for Network Width Search
Authors: Xiu Su, Shan You, Tao Huang, Fei Wang, Chen Qian, Changshui Zhang, Chang Xu

Searching for network width is an effective way to slim deep neural networks with hardware budgets. With this aim, a one-shot supernet is usually leveraged as a performance evaluator to rank the performance \wrt~different width. Nevertheless, current methods mainly follow a manually fixed weight sharing pattern, which is limited to distinguish the performance gap of different width. In this paper, to better evaluate each width, we propose a locally free weight sharing strategy (CafeNet) accordingly. In CafeNet, weights are more freely shared, and each width is jointly indicated by its base channels and free channels, where free channels are supposed to locate freely in a local zone to better represent each width. Besides, we propose to further reduce the search space by leveraging our introduced FLOPs-sensitive bins. As a result, our CafeNet can be trained stochastically and get optimized within a min-min strategy. Extensive experiments on ImageNet, CIFAR-10, CelebA and MS COCO dataset have verified our superiority comparing to other state-of-the-art baselines. For example, our method can further boost the benchmark NAS network EfficientNet-B0 by 0.41\% via searching its width more delicately.
Optimal Rates for Averaged Stochastic Gradient Descent under Neural Tangent Kernel Regime
Authors: Atsushi Nitanda, Taiji Suzuki

We analyze the convergence of the averaged stochastic gradient descent for overparameterized two-layer neural networks for regression problems. It was recently found that a neural tangent kernel (NTK) plays an important role in showing the global convergence of gradient-based methods under the NTK regime, where the learning dynamics for overparameterized neural networks can be almost characterized by that for the associated reproducing kernel Hilbert space (RKHS). However, there is still room for a convergence rate analysis in the NTK regime. In this study, we show that the averaged stochastic gradient descent can achieve the minimax optimal convergence rate, with the global convergence guarantee, by exploiting the complexities of the target function and the RKHS associated with the NTK. Moreover, we show that the target function specified by the NTK of a ReLU network can be learned at the optimal convergence rate through a smooth approximation of a ReLU network under certain conditions.
Human-level Protein Localization with Convolutional Neural Networks
Authors: Elisabeth Rumetshofer, Markus Hofmarcher, Clemens Röhrl, Sepp Hochreiter, Günter Klambauer

Localizing a specific protein in a human cell is essential for understanding cellular functions and biological processes of underlying diseases. A promising, low-cost,and time-efficient biotechnology for localizing proteins is high-throughput fluorescence microscopy imaging (HTI). This imaging technique stains the protein of interest in a cell with fluorescent antibodies and subsequently takes a microscopic image.  Together with images of other stained proteins or cell organelles and the annotation by the Human Protein Atlas project, these images provide a rich source of information on the protein location which can be utilized by computational methods.  It is yet unclear how precise such methods are and whether they can compete with human experts.   We here focus on deep learning image analysis methods and, in particular, on Convolutional Neural Networks (CNNs)since they showed overwhelming success across different imaging tasks. We pro-pose a novel CNN architecture “GapNet-PL” that has been designed to tackle the characteristics of HTI data and uses global averages of filters at different abstraction levels.   We present the largest comparison of CNN architectures including GapNet-PL for protein localization in HTI images of human cells.  GapNet-PL outperforms all other competing methods and reaches close to perfect localization in all 13 tasks with an average AUC of 98% and F1 score of 78%.  On a separate test set the performance of GapNet-PL was compared with three human experts and 25 scholars. GapNet-PL achieved an accuracy of 91%, significantly (p-value 1.1e−6) outperforming the best human expert with an accuracy of 72%.
Contrastive Learning of Structured World Models
Authors: Thomas Kipf, Elise van der Pol, Max Welling

A structured understanding of our world in terms of objects, relations, and hierarchies is an important component of human cognition. Learning such a structured world model from raw sensory data remains a challenge. As a step towards this goal, we introduce Contrastively-trained Structured World Models (C-SWMs). C-SWMs utilize a contrastive approach for representation learning in environments with compositional structure. We structure each state embedding as a set of object representations and their relations, modeled by a graph neural network. This allows objects to be discovered from raw pixel observations without direct supervision as part of the learning process. We evaluate C-SWMs on compositional environments involving multiple interacting objects that can be manipulated independently by an agent, simple Atari games, and a multi-object physics simulation. Our experiments demonstrate that C-SWMs can overcome limitations of models based on pixel reconstruction and outperform typical representatives of this model class in highly structured environments, while learning interpretable object-based representations.
Learning from Explanations with Neural Execution Tree
Authors: Ziqi Wang*, Yujia Qin*, Wenxuan Zhou, Jun Yan, Qinyuan Ye, Leonardo Neves, Zhiyuan Liu, Xiang Ren

While deep neural networks have achieved impressive performance on a range of NLP tasks, these data-hungry models heavily rely on labeled data, which restricts their applications in scenarios where data annotation is expensive. Natural language (NL) explanations have been demonstrated very useful additional supervision, which can provide sufficient domain knowledge for generating more labeled data over new instances, while the annotation time only doubles. However, directly applying them for augmenting model learning encounters two challenges: (1) NL explanations are unstructured and inherently compositional, which asks for a modularized model to represent their semantics, (2) NL explanations often have large numbers of linguistic variants, resulting in low recall and limited generalization ability. In this paper, we propose a novel Neural Execution Tree (NExT) framework to augment training data for text classification using NL explanations. After transforming NL explanations into executable logical forms by semantic parsing, NExT generalizes different types of actions specified by the logical forms for labeling data instances, which substantially increases the coverage of each NL explanation. Experiments on two NLP tasks (relation extraction and sentiment analysis) demonstrate its superiority over baseline methods. Its extension to multi-hop question answering achieves performance gain with light annotation effort.
Max-MIG: an Information Theoretic Approach for Joint Learning from Crowds
Authors: Peng Cao*, Yilun Xu*, Yuqing Kong, Yizhou  Wang

Eliciting labels from crowds is a potential way to obtain large labeled data. Despite a variety of methods developed for learning from crowds, a key challenge remains unsolved: \emph{learning from crowds without knowing the information structure among the crowds a priori, when some people of the crowds make highly correlated mistakes and some of them label effortlessly (e.g. randomly)}. We propose an information theoretic approach, Max-MIG, for joint learning from crowds, with a common assumption: the crowdsourced labels and the data are independent conditioning on the ground truth. Max-MIG simultaneously aggregates the crowdsourced labels and learns an accurate data classifier. Furthermore, we devise an accurate data-crowds forecaster that employs both the data and the crowdsourced labels to forecast the ground truth. To the best of our knowledge, this is the first algorithm that solves the aforementioned challenge of learning from crowds. In addition to the theoretical validation, we also empirically show that our algorithm achieves the new state-of-the-art results in most settings, including the real-world data, and is the first algorithm that is robust to various information structures. Codes are available at https://github.com/Newbeeer/Max-MIG .
Making Neural Programming Architectures Generalize via Recursion
Authors: Jonathon Cai, Richard Shin, Dawn Song

Empirically, neural networks that attempt to learn programs from data have exhibited poor generalizability. Moreover, it has traditionally been difficult to reason about the behavior of these models beyond a certain level of input complexity. In order to address these issues, we propose augmenting neural architectures with a key abstraction: recursion. As an application, we implement recursion in the Neural Programmer-Interpreter framework on four tasks: grade-school addition, bubble sort, topological sort, and quicksort. We demonstrate superior generalizability and interpretability with small amounts of training data. Recursion divides the problem into smaller pieces and drastically reduces the domain of each neural network component, making it tractable to prove guarantees about the overall system’s behavior. Our experience suggests that in order for neural architectures to robustly learn program semantics, it is necessary to incorporate a concept like recursion.
Certified Defenses against Adversarial Examples 
Authors: Aditi Raghunathan, Jacob Steinhardt, Percy Liang

While neural networks have achieved high accuracy on standard image classification benchmarks, their accuracy drops to nearly zero in the presence of small adversarial perturbations to test inputs. Defenses based on regularization and adversarial training have been proposed, but often followed by new, stronger attacks that defeat these defenses. Can we somehow end this arms race? In this work, we study this problem for neural networks with one hidden layer. We first propose a method based on a semidefinite relaxation that outputs a certificate that for a given network and test input, no attack can force the error to exceed a certain value. Second, as this certificate is differentiable, we jointly optimize it with the network parameters, providing an adaptive regularizer that encourages robustness against all attacks. On MNIST, our approach produces a network and a certificate that no that perturbs each pixel by at most $\epsilon = 0.1$ can cause more than $35\%$ test error.
Clean Images are Hard to Reblur: Exploiting the Ill-Posed Inverse Task for Dynamic Scene Deblurring
Authors: Seungjun Nah, Sanghyun Son, Jaerin Lee, Kyoung Mu Lee

The goal of dynamic scene deblurring is to remove the motion blur in a given image. Typical learning-based approaches implement their solutions by minimizing the L1 or L2 distance between the output and the reference sharp image. Recent attempts adopt visual recognition features in training to improve the perceptual quality. However, those features are primarily designed to capture high-level contexts rather than low-level structures such as blurriness. Instead, we propose a more direct way to make images sharper by exploiting the inverse task of deblurring, namely, reblurring. Reblurring amplifies the remaining blur to rebuild the original blur, however, a well-deblurred clean image with zero-magnitude blur is hard to reblur. Thus, we design two types of reblurring loss functions for better deblurring. The supervised reblurring loss at training stage compares the amplified blur between the deblurred and the sharp images. The self-supervised reblurring loss at inference stage inspects if noticeable blur remains in the deblurred. Our experimental results on large-scale benchmarks and real images demonstrate the effectiveness of the reblurring losses in improving the perceptual quality of the deblurred images in terms of NIQE and LPIPS scores as well as visual sharpness.
Hyperband: Bandit-Based Configuration Evaluation for Hyperparameter Optimization
Authors: Lisha Li, Kevin Jamieson, Giulia DeSalvo, Afshin Rostamizadeh, Ameet Talwalkar

Performance of machine learning algorithms depends critically on identifying a good set of hyperparameters.  While recent approaches use Bayesian Optimization to adaptively select configurations, we focus on speeding up random search through adaptive resource allocation.  We present Hyperband,  a novel algorithm for hyperparameter optimization that is simple, flexible, and theoretically sound.  Hyperband is a principled early-stoppping method that adaptively allocates a predefined resource, e.g., iterations, data samples or number of features, to randomly sampled configurations.  We compare Hyperband with state-of-the-art Bayesian Optimization methods on several hyperparameter optimization problems.  We observe that Hyperband can provide over an order of magnitude speedups over competitors on a variety of neural network and kernel-based learning problems.
Learning Scenario Representation for Solving Two-stage Stochastic Integer Programs
Authors: Yaoxin Wu, Wen Song, Zhiguang Cao, Jie Zhang

Many practical combinatorial optimization problems under uncertainty can be modeled as stochastic integer programs (SIPs), which are extremely challenging to solve due to the high complexity. To solve two-stage SIPs efficiently, we propose a conditional variational autoencoder (CVAE) based method to learn scenario representation for a class of SIP instances. Specifically, we design a graph convolutional network based encoder to embed each scenario with the deterministic part of its instance (i.e. context) into a low-dimensional latent space, from which a decoder reconstructs the scenario from its latent representation conditioned on the context. Such a design effectively captures the dependencies of the scenarios on their corresponding instances. We apply the trained encoder to two tasks in typical SIP solving, i.e. scenario reduction and objective prediction. Experiments on two SIP problems show that the learned latent representation significantly boosts the solving performance to attain high-quality solutions in short computational time, and generalizes fairly well to problems of larger sizes or with more scenarios.
Predicting Physics in Mesh-reduced Space with Temporal Attention
Authors: XU HAN, Han Gao, Tobias Pfaff, Jian-Xun Wang, Liping Liu

Auto-regressive sequence models for physics prediction are often restricted to low-dimensional systems, as memory cost increases with both spatial extents and sequence length. On the other hand, graph-based next-step prediction models have recently been very successful in modeling complex high-dimensional physical systems on irregular meshes, but suffer from error accumulation and drift, due to their short temporal attention span. In this paper, we present a method that marries the strengths of both approaches. We use a GNN to locally summarize features and create coarsened, compact mesh representation of the system state, onto which we apply a transformer-style temporal attention module. We use a second GNN to decode these predictions back to a full-sized graph and perform fine-scale updates. Our method outperforms a competitive GNN baseline on three complex fluid dynamics prediction tasks, from sonic shocks to vascular flow. We demonstrate stable rollouts without the need for training noise and show perfectly phase-stable predictions even for very long sequences. More broadly, we believe our approach paves the way to bringing the benefits of attention-based sequence models to solving high-dimensional complex physics tasks.
Initialization and Regularization of Factorized Neural Layers
Authors: Mikhail Khodak, Neil A. Tenenholtz, Lester Mackey, Nicolo Fusi

Factorized layers—operations parameterized by products of two or more matrices—occur in a variety of deep learning contexts, including compressed model training, certain types of knowledge distillation, and multi-head self-attention architectures. We study how to initialize and regularize deep nets containing such layers, examining two simple, understudied schemes, spectral initialization and Frobenius decay, for improving their performance. The guiding insight is to design optimization routines for these networks that are as close as possible to that of their well-tuned, non-decomposed counterparts; we back this intuition with an analysis of how the initialization and regularization schemes impact training with gradient descent, drawing on modern attempts to understand the interplay of weight-decay and batch-normalization. Empirically, we highlight the benefits of spectral initialization and Frobenius decay across a variety of settings. In model compression, we show that they enable low-rank methods to significantly outperform both unstructured sparsity and tensor methods on the task of training low-memory residual networks; analogs of the schemes also improve the performance of tensor decomposition techniques. For knowledge distillation, Frobenius decay enables a simple, overcomplete baseline that yields a compact model from over-parameterized training without requiring retraining with or pruning a teacher network. Finally, we show how both schemes applied to multi-head attention lead to improved performance on both translation and unsupervised pre-training.