nils-herrmann/clean_scirepeval huggingface dataset:
Leveraging Adversarial Examples to Obtain Robust Second-Order Representations
Authors: Mohit Prabhushankar, Gukyeong Kwon, Dogancan Temel, Ghassan AlRegib

Deep neural networks represent data as projections on trained weights in a high dimensional manifold. This is a first-order based absolute representation that is widely used due to its interpretable nature and simple mathematical functionality. However, in the application of visual recognition, first-order representations trained on pristine images have shown a vulnerability to distortions. Visual distortions including imaging acquisition errors and challenging environmental conditions like blur, exposure, snow and frost cause incorrect classification in first-order neural nets. To eliminate vulnerabilities under such distortions, we propose representing data points by their relative positioning in a high dimensional manifold instead of their absolute positions. Such a positioning scheme is based on a data point’s second-order property. We obtain a data point’s second-order representation by creating adversarial examples to all possible decision boundaries and tracking the movement of corresponding boundaries. We compare our representation against first-order methods and show that there is an increase of more than 14% under severe distortions for ResNet-18. We test the generalizability of the proposed representation on larger networks and on 19 complex and real-world distortions from CIFAR-10-C. Furthermore, we show how our proposed representation can be used as a plug-in approach on top of any network. We also provide methodologies to scale our proposed representation to larger datasets.
Function Space Particle Optimization for Bayesian Neural Networks
Authors: Ziyu Wang, Tongzheng Ren, Jun Zhu, Bo Zhang

While Bayesian neural networks (BNNs) have drawn increasing attention, their posterior inference remains challenging, due to the high-dimensional and over-parameterized nature. To address this issue, several highly flexible and scalable variational inference procedures based on the idea of particle optimization have been proposed. These methods directly optimize a set of particles to approximate the target posterior. However, their application to BNNs often yields sub-optimal performance, as such methods have a particular failure mode on over-parameterized models. In this paper, we propose to solve this issue by performing particle optimization directly in the space of regression functions. We demonstrate through extensive experiments that our method successfully overcomes this issue, and outperforms strong baselines in a variety of tasks including prediction, defense against adversarial examples, and reinforcement learning.
Coordinated Multi-Agent Exploration Using Shared Goals
Authors: Iou-Jen Liu, Unnat Jain, Alex Schwing

Exploration is critical for good results of deep reinforcement learning algorithms and has drawn much attention. However, existing multi-agent deep reinforcement learning algorithms still use mostly noise-based techniques. It was recognized recently that noise-based exploration is suboptimal in multi-agent settings, and exploration methods that consider agents' cooperation have been developed. However, existing methods suffer from a common challenge: agents struggle to identify states that are worth exploring, and don't coordinate their exploration efforts toward those states. To address this shortcoming, in this paper, we proposed coordinated multi-agent exploration (CMAE): agents share a common goal while exploring. The goal is selected by a normalized entropy-based technique from multiple projected state spaces. Then, agents are trained to reach the goal in a coordinated manner. We demonstrated that our approach needs only $1\%-5\%$ of the environment steps to achieve similar or better returns than state-of-the-art baselines on various sparse-reward  tasks, including a sparse-reward version of the Starcraft multi-agent challenge (SMAC).
HyperGAN:  Exploring the Manifold of Neural Networks
Authors: Neale Ratzlaff, Li  Fuxin

We introduce HyperGAN, a generative network that learns to generate all the weight parameters of deep neural networks. HyperGAN first transforms low dimensional noise into a latent space, which can be sampled from to obtain diverse, performant sets of parameters for a target architecture. We utilize an architecture that bears resemblance to generative adversarial networks, but we evaluate the likelihood of samples with a classification loss. This is equivalent to minimizing the KL-divergence between the generated network parameter distribution and an unknown true parameter distribution. We apply HyperGAN to classification, showing that HyperGAN can learn to generate parameters which solve the MNIST and CIFAR-10 datasets with competitive performance to fully supervised learning while learning a rich distribution of effective parameters. We also show that HyperGAN can also provide better uncertainty than standard ensembles. This is evaluated by the ability of HyperGAN-generated ensembles to detect out of distribution data as well as adversarial examples. We see that in addition to being highly accurate on inlier data, HyperGAN can provide reasonable uncertainty estimates.
Filling the G_ap_s: Multivariate Time Series Imputation by Graph Neural Networks
Authors: Andrea Cini, Ivan Marisca, Cesare Alippi

Dealing with missing values and incomplete time series is a labor-intensive, tedious, inevitable task when handling data coming from real-world applications. Effective spatio-temporal representations would allow imputation methods to reconstruct missing temporal data by exploiting information coming from sensors at different locations. However, standard methods fall short in capturing the nonlinear time and space dependencies existing within networks of interconnected sensors and do not take full advantage of the available - and often strong - relational information. Notably, most state-of-the-art imputation methods based on deep learning do not explicitly model relational aspects and, in any case, do not exploit processing frameworks able to adequately represent structured spatio-temporal data. Conversely, graph neural networks have recently surged in popularity as both expressive and scalable tools for processing sequential data with relational inductive biases. In this work, we present the first assessment of graph neural networks in the context of multivariate time series imputation. In particular, we introduce a novel graph neural network architecture, named GRIN, which aims at reconstructing missing data in the different channels of a multivariate time series by learning spatio-temporal representations through message passing. Empirical results show that our model outperforms state-of-the-art methods in the imputation task on relevant real-world benchmarks with mean absolute error improvements often higher than 20%.
Prediction of Enzyme Specificity using Protein Graph Convolutional Neural Networks
Authors: Changpeng Lu, Samuel Z Stentz, Joseph H Lubin, Sijian Wang, Sagar D Khare

Specific molecular recognition by proteins, for example, protease enzymes, is critical for maintaining the robustness of key life processes.  The substrate specificity landscape of a protease enzyme comprises the set of all sequence motifs that are recognized/cut, or just as importantly, not recognized/cut by the enzyme. Current methods for predicting protease specificity landscapes rely on learning sequence patterns in experimentally derived data with a single enzyme, but are not robust to even small mutational changes. A comprehensive evaluation of specificity requires consideration of the three-dimensional structure and energetics of molecular interactions. In this work, we present a protein graph convolutional neural network (PGCN), which uses a physically intuitive, structure-based molecular interaction graph generated using the Rosetta energy function that describes the topology and energetic features, to determine substrate specificity. We use the PGCN to recapitulate and predict the specificity of the NS3/4 protease from the Hepatitic C virus. We compare our PGCN with previously used machine learning models and show that its performance in classification tasks is equivalent or better. Because PGCN is based on physical interactions, it is inherently more interpretable; determination of feature importance reveals key sub-graph patterns responsible for molecular recognition that are biochemically reasonable. The PGCN model also readily lends itself to the design of novel enzymes with tailored specificity against disease targets.
Learning Stable Classifiers by Transferring Unstable Features
Authors: Yujia Bao, Shiyu Chang, Regina Barzilay

While unbiased machine learning models are essential for many applications, bias is a human-defined concept that can vary across tasks. Given only input-label pairs, algorithms may lack sufficient information to distinguish stable (causal) features from unstable (spurious) features. However, related tasks often share similar biases -- an observation we may leverage to develop stable classifiers in the transfer setting. In this work, we explicitly inform the target classifier about unstable features in the source tasks. Specifically, we derive a representation that encodes the unstable features by contrasting different data environments in the source task. We achieve robustness by clustering data of the target task according to this representation and minimizing the worst-case risk across these clusters. We evaluate our method on both text and image classifications. Empirical results demonstrate that our algorithm is able to maintain robustness on the target task, outperforming the best baseline by 22.9% in absolute accuracy across 12 transfer settings. Our code and data will be publicly available.
ResBinNet: Residual Binary Neural Network
Authors: Mohammad Ghasemzadeh, Mohammad Samragh, Farinaz Koushanfar

Recent efforts on training light-weight binary neural networks offer promising execution/memory efficiency. This paper introduces ResBinNet, which is a composition of two interlinked methodologies aiming to address the slow convergence speed and limited accuracy of binary convolutional neural networks. The first method, called residual binarization, learns a multi-level binary representation for the features within a certain neural network layer. The second method, called temperature adjustment, gradually binarizes the weights of a particular layer. The two methods jointly learn a set of soft-binarized parameters that improve the convergence rate and accuracy of binary neural networks. We corroborate the applicability and scalability of ResBinNet by implementing a prototype hardware accelerator. The accelerator is reconfigurable in terms of the numerical precision of the binarized features, offering a trade-off between runtime and inference accuracy.
A Topological View of Rule Learning in Knowledge Graphs
Authors: Zuoyu Yan, Tengfei Ma, Liangcai Gao, Zhi Tang, Chao Chen

Inductive relation prediction is an important learning task for knowledge graph completion. One can use the existence of rules, namely a sequence of relations, to predict the relation between two entities. Previous works view rules as paths and primarily focus on the searching of paths between entities. The space of paths is huge, and one has to sacrifice either efficiency or accuracy. In this paper, we consider rules in knowledge graphs as cycles and show that the space of cycles has a unique structure based on the theory of algebraic topology. By exploring the linear structure of the cycle space, we can improve the searching efficiency of rules. We propose to collect cycle bases that span the space of cycles. We build a novel GNN framework on the collected cycles to learn the representations of cycles, and to predict the existence/non-existence of a relation. Our method achieves state-of-the-art performance on benchmarks.
Weak and Strong Gradient Directions: Explaining Memorization, Generalization, and Hardness of Examples at Scale
Authors: Piotr Zielinski, Shankar Krishnan, Satrajit Chatterjee

Coherent Gradients (CGH) [Chatterjee, ICLR 20] is a recently proposed hypothesis to explain why over-parameterized neural networks trained with gradient descent generalize well even though they have sufficient capacity to memorize the training set. The key insight of CGH is that, since the overall gradient for a single step of SGD is the sum of the per-example gradients, it is strongest in directions that reduce the loss on multiple examples if such directions exist. In this paper, we validate CGH on ResNet, Inception, and VGG models on ImageNet. Since the techniques presented in the original paper do not scale beyond toy models and datasets, we propose new methods. By posing the problem of suppressing weak gradient directions as a problem of robust mean estimation, we develop a coordinate-based median of means approach. We present two versions of this algorithm, M3, which partitions a mini-batch into 3 groups and computes the median, and a more efficient version RM3, which reuses gradients from previous two time steps to compute the median. Since they suppress weak gradient directions without requiring per-example gradients, they can be used to train models at scale. Experimentally, we find that they indeed greatly reduce overfitting (and memorization) and thus provide the first convincing evidence that CGH holds at scale. We also propose a new test of CGH that does not depend on adding noise to training labels or on suppressing weak gradient directions. Using the intuition behind CGH, we posit that the examples learned early in the training process (i.e., "easy" examples) are precisely those that have more in common with other training examples. Therefore, as per CGH, the easy examples should generalize better amongst themselves than the hard examples amongst themselves. We validate this hypothesis with detailed experiments, and believe that it provides further orthogonal evidence for CGH.
BROS: A Pre-trained Language Model for Understanding Texts in Document
Authors: Teakgyu Hong, DongHyun Kim, Mingi Ji, Wonseok Hwang, Daehyun Nam, Sungrae Park

Understanding document from their visual snapshots is an emerging and challenging problem that requires both advanced computer vision and NLP methods. Although the recent advance in OCR enables the accurate extraction of text segments, it is still challenging to extract key information from documents due to the diversity of layouts. To compensate for the difficulties, this paper introduces a pre-trained language model, BERT Relying On Spatiality (BROS), that represents and understands the semantics of spatially distributed texts. Different from previous pre-training methods on 1D text, BROS is pre-trained on large-scale semi-structured documents with a novel area-masking strategy while efficiently including the spatial layout information of input documents. Also, to generate structured outputs in various document understanding tasks, BROS utilizes a powerful graph-based decoder that can capture the relation between text segments. BROS achieves state-of-the-art results on four benchmark tasks: FUNSD, SROIE*, CORD, and SciTSR. Our experimental settings and implementation codes will be publicly available.
Complement Objective Training
Authors: Hao-Yun Chen, Pei-Hsin Wang, Chun-Hao Liu, Shih-Chieh Chang, Jia-Yu Pan, Yu-Ting Chen, Wei Wei, Da-Cheng Juan

Learning with a primary objective, such as softmax cross entropy for classification and sequence generation, has been the norm for training deep neural networks for years. Although being a widely-adopted approach, using cross entropy as the primary objective exploits mostly the information from the ground-truth class for maximizing data likelihood, and largely ignores information from the complement (incorrect) classes. We argue that, in addition to the primary objective, training also using a complement objective that leverages information from the complement classes can be effective in improving model performance. This motivates us to study a new training paradigm that maximizes the likelihood of the ground-truth class while neutralizing the probabilities of the complement classes. We conduct extensive experiments on multiple tasks ranging from computer vision to natural language understanding. The experimental results confirm that, compared to the conventional training with just one primary objective, training also with the complement objective further improves the performance of the state-of-the-art models across all tasks. In addition to the accuracy improvement, we also show that models trained with both primary and complement objectives are more robust to single-step adversarial attacks.
Robust Deep Neural Networks for Heterogeneous Tabular Data 
Authors: Vadim Borisov, Klaus Broelemann, Enkelejda Kasneci, Gjergji. Kasneci

Although deep neural networks (DNNs) constitute the state-of-the-art in many tasks based on image, audio, or text data, their performance on heterogeneous, tabular data is typically inferior to that of decision tree ensembles. To bridge the gap between the difficulty of DNNs to handle tabular data and leverage the flexibility of deep learning under input heterogeneity, we propose DeepTLF, a framework for deep tabular learning. The core idea of our method is to transform the heterogeneous input data into homogeneous data to boost the performance of DNNs considerably. For the transformation step, we develop a novel knowledge distillations approach, TreeDrivenEncoder, which exploits the structure of decision trees trained on the available heterogeneous data to map the original input vectors onto homogeneous vectors that a DNN can use to improve the predictive performance. Through extensive and challenging experiments on various real-world datasets, we demonstrate that the DeepTLF pipeline leads to higher predictive performance. On average, our framework shows 19.6\% performance improvement in comparison to DNNs. The DeepTLF code is publicly available.
A Closer Look at Deep Learning Heuristics: Learning rate restarts, Warmup and Distillation
Authors: Akhilesh Gotmare, Nitish Shirish Keskar, Caiming Xiong, Richard Socher

The convergence rate and final performance of common deep learning models have significantly benefited from recently proposed heuristics such as learning rate schedules, knowledge distillation, skip connections and normalization layers. In the absence of theoretical underpinnings, controlled experiments aimed at explaining the efficacy of these strategies can aid our understanding of deep learning landscapes and the training dynamics. Existing approaches for empirical analysis rely on tools of linear interpolation and visualizations with dimensionality reduction, each with their limitations. Instead, we revisit the empirical analysis of heuristics through the lens of recently proposed methods for loss surface and representation analysis, viz. mode connectivity and canonical correlation analysis (CCA), and hypothesize reasons why the heuristics succeed. In particular, we explore knowledge distillation and learning rate heuristics of (cosine) restarts and warmup using mode connectivity and CCA.  Our empirical analysis suggests that: (a) the reasons often quoted for the success of cosine annealing are not evidenced in practice; (b) that the effect of learning rate warmup is to prevent the deeper layers from creating training instability; and (c) that the latent knowledge shared by the teacher is primarily disbursed in the deeper layers.
On Detecting Adversarial Perturbations
Authors: Jan Hendrik Metzen, Tim Genewein, Volker Fischer, Bastian Bischoff

Machine learning and  deep learning in particular has advanced tremendously on perceptual tasks in recent years. However, it remains vulnerable against adversarial perturbations of the input that have been crafted specifically to fool the system while being quasi-imperceptible to a human. In this work, we propose to augment deep neural networks with a small ``detector'' subnetwork which is trained on the binary classification task of distinguishing genuine data from data containing adversarial perturbations. Our method is orthogonal to prior work on addressing adversarial perturbations, which has mostly focused on making the classification network itself more robust.  We show empirically that adversarial perturbations can be detected surprisingly well even though they are quasi-imperceptible to humans. Moreover, while the detectors have been trained to detect only a specific adversary, they generalize to similar and weaker adversaries. In addition, we propose an adversarial attack that fools both the classifier and the detector and a novel training procedure for the detector that counteracts this attack.
Daylight: Assessing Generalization Skills of Deep Reinforcement Learning Agents
Authors: Ezgi Korkmaz

Deep reinforcement learning algorithms have recently achieved significant success in learning high-performing policies from purely visual observations. The ability to perform end-to-end learning from raw high dimensional input alone has led to deep reinforcement learning algorithms being deployed in a variety of fields. Thus, understanding and improving the ability of deep reinforcement learning agents to generalize to unseen data distributions is of critical importance. Much recent work has focused on assessing the generalization of deep reinforcement learning agents by introducing specifically crafted adversarial perturbations to their inputs. In this paper, we propose another approach that we call daylight: a framework to assess the generalization skills of trained deep reinforcement learning agents. Rather than focusing on worst-case analysis of distribution shift, our approach is based on black-box perturbations that correspond to semantically meaningful changes to the environment or the agent's visual observation system ranging from brightness to compression artifacts. We demonstrate that even the smallest changes in the environment cause the performance of the agents to degrade significantly in various games from the Atari environment despite having orders of magnitude lower perceptual similarity distance compared to state-of-the-art adversarial attacks. We show that our framework captures a diverse set of bands in the Fourier spectrum, giving a better overall understanding of the agent's generalization capabilities. We believe our work can be crucial towards building resilient and generalizable deep reinforcement learning agents.
Gradient-based Meta-solving and Its Applications to Iterative Methods for Solving Differential Equations
Authors: Sohei Arisaka, Qianxiao Li

In science and engineering applications, it is often required to solve similar computational problems repeatedly. In such cases, we can utilize the data from previously solved problem instances to improve efficiency of finding subsequent solutions. This offers a unique opportunity to combine machine learning (in particular, meta-learning) and scientific computing. To date, a variety of such domain-specific methods have been proposed in the literature, but a generic approach for designing these methods remains under-explored. In this paper, we tackle this issue by formulating a general framework to describe these problems, and propose a gradient-based algorithm to solve them in a unified way. As an illustration of this approach, we study the adaptive generation of initial guesses for iterative solvers to speed up the solution of differential equations. We demonstrate the performance and versatility of our method through theoretical analysis and numerical experiments.