nils-herrmann/clean_scirepeval huggingface dataset:
Shapley explainability on the data manifold
Authors: Christopher Frye, Damien de Mijolla, Tom Begley, Laurence Cowton, Megan Stanley, Ilya Feige

Explainability in AI is crucial for model development, compliance with regulation, and providing operational nuance to predictions. The Shapley framework for explainability attributes a model’s predictions to its input features in a mathematically principled and model-agnostic way. However, general implementations of Shapley explainability make an untenable assumption: that the model’s features are uncorrelated. In this work, we demonstrate unambiguous drawbacks of this assumption and develop two solutions to Shapley explainability that respect the data manifold. One solution, based on generative modelling, provides flexible access to data imputations; the other directly learns the Shapley value-function, providing performance and stability at the cost of flexibility. While “off-manifold” Shapley values can (i) give rise to incorrect explanations, (ii) hide implicit model dependence on sensitive attributes, and (iii) lead to unintelligible explanations in higher-dimensional data, on-manifold explainability overcomes these problems.
On Stochastic Sign Descent Methods
Authors: Mher Safaryan, Peter Richtárik

Various gradient compression schemes have been proposed to mitigate the communication cost in distributed training of large scale machine learning models. Sign-based methods, such as signSGD (Bernstein et al., 2018), have recently been gaining popularity because of their simple compression rule and connection to adaptive gradient methods, like ADAM. In this paper, we perform a general analysis of sign-based methods for non-convex optimization. Our analysis is built on intuitive bounds on success probabilities and does not rely on special noise distributions nor on the boundedness of the variance of stochastic gradients. Extending the theory to distributed setting within a parameter server framework, we assure exponentially fast variance reduction with respect to number of nodes, maintaining 1-bit compression in both directions and using small mini-batch sizes. We validate our theoretical findings experimentally.
Filling the Soap Bubbles: Efficient Black-Box Adversarial Certification with Non-Gaussian Smoothing
Authors: Dinghuai Zhang*, Mao Ye*, Chengyue Gong*, Zhanxing Zhu, Qiang Liu

Randomized classifiers have been shown to provide a promising approach for achieving certified robustness against adversarial attacks in deep learning. However, most existing methods only leverage Gaussian smoothing noise and only work for $\ell_2$ perturbation. We propose a general framework of adversarial certification with non-Gaussian noise and for more general types of attacks, from a unified functional optimization perspective. Our new framework allows us to identify a key trade-off between accuracy and robustness via designing smoothing distributions, helping to design two new families of non-Gaussian smoothing distributions that work more efficiently for $\ell_2$ and $\ell_\infty$ attacks, respectively. Our proposed methods achieve better results than previous works and provide a new perspective on randomized smoothing certification.
Constraining Linear-chain CRFs to Regular Languages
Authors: Sean Papay, Roman Klinger, Sebastian Pado

A major challenge in structured prediction is to represent the interdependencies within output structures.  When outputs are structured as sequences, linear-chain conditional random fields (CRFs) are a widely used model class which can learn local dependencies in the output. However, the CRF's Markov assumption makes it impossible for CRFs to represent distributions with nonlocal dependencies, and standard CRFs are unable to respect nonlocal constraints of the data (such as global arity constraints on output labels).  We present a generalization of CRFs that can enforce a broad class of constraints, including nonlocal ones, by specifying the space of possible output structures as a regular language $\mathcal{L}$.  The resulting regular-constrained CRF (RegCCRF) has the same formal properties as a standard CRF, but assigns zero probability to all label sequences not in $\mathcal{L}$.  Notably, RegCCRFs can incorporate their constraints during training, while related models only enforce constraints during decoding.  We prove that constrained training is never worse than constrained decoding, and show empirically that it can be substantially better in practice.  Additionally, we demonstrate a practical benefit on downstream tasks by incorporating a RegCCRF into a deep neural model for semantic role labeling, exceeding state-of-the-art results on a standard dataset.
Visual Representation Learning Does Not Generalize Strongly Within the Same Domain
Authors: Lukas Schott, Julius Von Kügelgen, Frederik Träuble, Peter Vincent Gehler, Chris Russell, Matthias Bethge, Bernhard Schölkopf, Francesco Locatello, Wieland Brendel

An important component for generalization in machine learning is to uncover underlying latent factors of variation as well as the mechanism through which each factor acts in the world.
In this paper, we test whether 17 unsupervised, weakly supervised, and fully supervised representation learning approaches correctly infer the generative factors of variation in simple datasets (dSprites, Shapes3D, MPI3D) from controlled environments, and on our contributed CelebGlow dataset. 
In contrast to prior robustness work that introduces novel factors of variation during test time, such as blur or other (un)structured noise, we here recompose, interpolate, or extrapolate only existing factors of variation from the training data set (e.g., small and medium-sized objects during training and large objects during testing). Models that learn the correct mechanism should be able to generalize to this benchmark.
In total, we train and test 2000+ models and observe that all of them struggle to learn the underlying mechanism regardless of supervision signal and architectural bias. Moreover, the generalization capabilities of all tested models drop significantly as we move from artificial datasets towards more realistic real-world datasets.
Despite their inability to identify the correct mechanism, the models are quite modular as their ability to infer other in-distribution factors remains fairly stable, providing only a single factor is out-of-distribution. These results point to an important yet understudied problem of learning mechanistic models of observations that can facilitate generalization.
Towards Hierarchical Importance Attribution: Explaining Compositional Semantics for Neural Sequence Models
Authors: Xisen Jin, Zhongyu Wei, Junyi Du, Xiangyang Xue, Xiang Ren

The impressive performance of neural networks on natural language processing tasks attributes to their ability to model complicated word and phrase compositions. To explain how the model handles semantic compositions, we study hierarchical explanation of neural network predictions. We identify non-additivity and context independent importance attributions within hierarchies as two desirable properties for highlighting word and phrase compositions. We show some prior efforts on hierarchical explanations, e.g. contextual decomposition, do not satisfy the desired properties mathematically, leading to inconsistent explanation quality in different models. In this paper, we start by proposing a formal and general way to quantify the importance of each word and phrase. Following the formulation, we propose Sampling and Contextual Decomposition (SCD) algorithm and Sampling and Occlusion (SOC) algorithm. Human and metrics evaluation on both LSTM models and BERT Transformer models on multiple datasets show that our algorithms outperform prior hierarchical explanation algorithms. Our algorithms help to visualize semantic composition captured by models, extract classification rules and improve human trust of models.
Addressing Extrapolation Error in Deep Offline Reinforcement Learning
Authors: Caglar Gulcehre, Sergio Gómez Colmenarejo, ziyu wang, Jakub Sygnowski, Thomas Paine, Konrad Zolna, Yutian Chen, Matthew Hoffman, Razvan Pascanu, Nando de Freitas

Reinforcement learning (RL) encompasses both online and offline regimes.  Unlike its online counterpart, offline RL agents are trained using logged-data only, without interaction with the environment.  Therefore, offline RL is a promising direction for real-world applications, such as healthcare, where repeated interaction with environments is prohibitive.  However, since offline RL losses often involve evaluating state-action pairs not well-covered by training data, they can suffer due to the errors introduced when the function approximator attempts to extrapolate those pairs' value. These errors can be compounded by bootstrapping when the function approximator overestimates, leading the value function to *grow unbounded*, thereby crippling learning. In this paper, we introduce a three-part solution to combat extrapolation errors: (i) behavior value estimation, (ii) ranking regularization, and (iii) reparametrization of the value function.  We provide ample empirical evidence on the effectiveness of our method, showing state of the art performance on the RL Unplugged (RLU) ATARI dataset. Furthermore, we introduce new datasets for bsuite as well as partially observable DeepMind Lab environments, on which our method outperforms state of the art offline RL algorithms.
Gradient-based Training of Slow Feature Analysis by Differentiable Approximate Whitening
Authors: Merlin Schüler, Hlynur Davíð Hlynsson, Laurenz Wiskott

We propose Power Slow Feature Analysis, a gradient-based method to extract temporally slow features from a high-dimensional input stream that varies on a faster time-scale, as a variant of Slow Feature Analysis (SFA). While displaying performance comparable to hierarchical extensions to the SFA algorithm, such as Hierarchical Slow Feature Analysis, for a small number of output-features, our algorithm allows fully differentiable end-to-end training of arbitrary differentiable approximators (e.g., deep neural networks). We provide experimental evidence that PowerSFA is able to extract meaningful and informative low-dimensional features in the case of (a) synthetic low-dimensional data, (b) visual data, and also for (c) a general dataset for which symmetric non-temporal relations between points can be defined.
Evolutionary-Neural Hybrid Agents for Architecture Search
Authors: Krzysztof Maziarz, Andrey Khorlin, Quentin de Laroussilhe, Andrea Gesmundo

Neural Architecture Search has recently shown potential to automate the design of Neural Networks. The use of Neural Network agents trained with Reinforcement Learning can offer the possibility to learn complex patterns, as well as the ability to explore a vast and compositional search space. On the other hand, evolutionary algorithms offer the greediness and sample efficiency needed for such an application, as each sample requires a considerable amount of resources. We propose a class of Evolutionary-Neural hybrid agents (Evo-NAS), that retain the best qualities of the two approaches. We show that the Evo-NAS agent can outperform both Neural and Evolutionary agents, both on a synthetic task, and on architecture search for a suite of text classification datasets.
Conditional Generative Modeling for De Novo Hierarchical Multi-Label Functional Protein Design
Authors: Tim Kucera, Karsten Michael Borgwardt, Matteo Togninalli, Laetitia Papaxanthos

The availability of vast protein sequence information and rich functional annotations thereof has a large potential for protein design applications in biomedicine and synthetic biology. To this date, there exists no method for the general-purpose design of proteins without any prior knowledge about the protein of interest, such as costly and rare structure information or seed sequence fragments. However, the Gene Ontology (GO) database provides information about the hierarchical organisation of protein functions, and thus could inform generative models about the underlying complex sequence-function relationships, replacing the need for structural data. We therefore propose to use conditional generative adversarial networks (cGANs) on the task of fast de novo hierarchical multi-label protein design. We generate protein sequences exhibiting properties of a large set of molecular functions extracted from the GO database, using a single model and without any prior information. We shed light on efficient conditioning mechanisms and adapted network architectures thanks to a thorough hyperparameter selection process and analysis. We further provide statistically- and biologically-driven evaluation measures for generative models in the context of protein design to assess the quality of the generated sequences and facilitate progress in the field. We show that our proposed model, ProteoGAN, outperforms several baselines when designing proteins given a functional label and generates well-formed sequences.
Equivariant Vector Field Network for Many-body System Modeling
Authors: weitao Du, He Zhang, Yuanqi Du, Qi Meng, Wei Chen, Bin Shao, Tie-Yan Liu

Modeling many-body systems has been a long-standing challenge in science, from classical and quantum physics to computational biology. Equivariance is a critical physical symmetry for many-body dynamic systems, which enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which significantly boosts the prediction performance of down-streaming tasks. Some general equivariant models which are computationally efficient have been proposed, however, these models have no guarantee on the approximation power and may have information loss. In this paper, we leverage insights from the scalarization technique in differential geometry to model many-body systems by learning the gradient vector fields, which are SE(3) and permutation equivariant. Specifically, we propose the Equivariant Vector Field Network (EVFN), which is built on a novel tuple of equivariant basis and the associated scalarization and vectorization layers. Since our tuple equivariant basis forms a complete basis, learning the dynamics with our EVFN has no information loss. We evaluate our method on predicting trajectories of simulated Newton mechanics systems with both full and partially observed data, as well as the equilibrium state of small molecules (molecular conformation) evolving as a statistical mechanics system. Experimental results across multiple tasks demonstrate that our model achieves best or competitive performance on baseline models in various types of datasets.
Winning the L2RPN Challenge: Power Grid Management via Semi-Markov Afterstate Actor-Critic
Authors: Deunsol Yoon, Sunghoon Hong, Byung-Jun Lee, Kee-Eung Kim

Safe and reliable electricity transmission in power grids is crucial for modern society. It is thus quite natural that there has been a growing interest in the automatic management of power grids, exempliﬁed by the Learning to Run a Power Network Challenge (L2RPN), modeling the problem as a reinforcement learning (RL) task. However, it is highly challenging to manage a real-world scale power grid, mostly due to the massive scale of its state and action space. In this paper, we present an off-policy actor-critic approach that effectively tackles the unique challenges in power grid management by RL, adopting the hierarchical policy together with the afterstate representation. Our agent ranked ﬁrst in the latest challenge (L2RPN WCCI 2020), being able to avoid disastrous situations while maintaining the highest level of operational efﬁciency in every test scenarios. This paper provides a formal description of the algorithmic aspect of our approach, as well as further experimental studies on diverse power grids.
Effective Regularization Through Loss-Function Metalearning
Authors: Santiago Gonzalez, Risto Miikkulainen

Loss-function metalearning can be used to discover novel, customized loss functions for deep neural networks, resulting in improved performance, faster training, and improved data utilization.  A likely explanation is that such functions discourage overfitting, leading to effective regularization. This paper theoretically demonstrates that this is indeed the case: decomposition of learning rules makes it possible to characterize the training dynamics and show that loss functions evolved through TaylorGLO regularize both in the beginning and end of learning, and maintain an invariant in between. The invariant can be utilized to make the metalearning process more efficient in practice, and the regularization can train networks that are robust against adversarial attacks. Loss-function optimization can thus be seen as a well-founded new aspect of metalearning in neural networks.
Learning Robust Representations via Multi-View Information Bottleneck
Authors: Marco Federici, Anjan Dutta, Patrick Forré, Nate Kushman, Zeynep Akata

The information bottleneck principle provides an information-theoretic method for representation learning, by training an encoder to retain all information which is relevant for predicting the label while minimizing the amount of other, excess information in the representation. The original formulation, however, requires labeled data to identify the superfluous information.  In this work, we extend this ability to the multi-view unsupervised setting, where two views of the same underlying entity are provided but the label is unknown. This enables us to identify superfluous information as that not shared by both views. A theoretical analysis leads to the definition of a new multi-view model that produces state-of-the-art results on the Sketchy dataset and label-limited versions of the MIR-Flickr dataset.  We also extend our theory to the single-view setting by taking advantage of standard data augmentation techniques, empirically showing better generalization capabilities when compared to common unsupervised approaches for representation learning.
TRUNCATED HORIZON POLICY SEARCH: COMBINING REINFORCEMENT LEARNING & IMITATION LEARNING
Authors: Wen Sun, J. Andrew Bagnell, Byron Boots

In this paper, we propose to combine imitation and reinforcement learning via the idea of reward shaping using an oracle. We study the effectiveness of the near- optimal cost-to-go oracle on the planning horizon and demonstrate that the cost- to-go oracle shortens the learner’s planning horizon as function of its accuracy: a globally optimal oracle can shorten the planning horizon to one, leading to a one- step greedy Markov Decision Process which is much easier to optimize, while an oracle that is far away from the optimality requires planning over a longer horizon to achieve near-optimal performance. Hence our new insight bridges the gap and interpolates between imitation learning and reinforcement learning. Motivated by the above mentioned insights, we propose Truncated HORizon Policy Search (THOR), a method that focuses on searching for policies that maximize the total reshaped reward over a finite planning horizon when the oracle is sub-optimal. We experimentally demonstrate that a gradient-based implementation of THOR can achieve superior performance compared to RL baselines and IL baselines even when the oracle is sub-optimal.
Poly-encoders: Architectures and Pre-training Strategies for Fast and Accurate Multi-sentence Scoring
Authors: Samuel Humeau, Kurt Shuster, Marie-Anne Lachaux, Jason Weston

The use of deep pre-trained transformers has led to remarkable progress in a number of applications (Devlin et al., 2018). For tasks that make pairwise comparisons between sequences, matching a given input with a corresponding label, two approaches are common: Cross-encoders performing full self-attention over the pair and Bi-encoders encoding the pair separately. The former often performs better, but is too slow for practical use. In this work, we develop a new transformer architecture, the Poly-encoder, that learns global rather than token level self-attention features. We perform a detailed comparison of all three approaches, including what pre-training and fine-tuning strategies work best. We show our models achieve state-of-the-art results on four tasks; that Poly-encoders are faster than Cross-encoders and more accurate than Bi-encoders; and that the best results are obtained by pre-training on large datasets similar to the downstream tasks.
Controllable Pareto Multi-Task Learning
Authors: Xi Lin, Zhiyuan YANG, Qingfu Zhang, Sam Kwong

A multi-task learning (MTL) system aims at solving multiple related tasks at the same time.  With a fixed model capacity, the tasks would be conflicted with each other, and the system usually has to make a trade-off among learning all of them together. Multiple models with different preferences over tasks have to be trained and stored for many real-world applications where the trade-off has to be made online. This work proposes a novel controllable Pareto multi-task learning framework, to enable the system to make real-time trade-off switch among different tasks with a single model. To be specific, we formulate the MTL as a preference-conditioned multiobjective optimization problem, for which there is a parametric mapping from the preferences to the Pareto stationary solutions. A single hypernetwork-based multi-task neural network is built to learn all tasks with different trade-off preferences among them, where the hypernetwork generates the model parameters conditioned on the preference. At the inference time, MTL practitioners can easily control the model performance based on different trade-off preferences in real-time. Experiments on different applications demonstrate that the proposed model is efficient for solving various multi-task learning problems.
Exploiting Excessive Invariance caused by Norm-Bounded Adversarial Robustness
Authors: Jörn-Henrik Jacobsen, Jens Behrmann, Nicholas Carlini, Florian Tramèr, Nicolas Papernot

Adversarial examples are malicious inputs crafted to cause a model to misclassify them. In their most common instantiation, "perturbation-based" adversarial examples introduce  changes to the input that leave its true label unchanged, yet result in a different model prediction.  Conversely, "invariance-based" adversarial examples insert changes to the input that leave the model's prediction unaffected despite the underlying input's label having changed. So far, the relationship between these two notions of adversarial examples has not been studied, we close this gap.

We demonstrate that solely achieving perturbation-based robustness is insufficient for complete adversarial robustness. Worse, we find that classifiers trained to be Lp-norm robust are more vulnerable to invariance-based adversarial examples than their undefended counterparts. We construct theoretical arguments and analytical examples to justify why this is the case. We then illustrate empirically that the consequences of excessive perturbation-robustness can be exploited to craft new attacks. Finally, we show how to attack a provably robust defense --- certified on the MNIST test set to have at least 87% accuracy (with respect to the original test labels) under perturbations of Linfinity-norm below epsilon=0.4 --- and reduce its accuracy (under this threat model with respect to an ensemble of human labelers) to 60% with an automated attack, or just 12% with human-crafted adversarial examples.