nils-herrmann/clean_scirepeval huggingface dataset:
Taxonomizing local versus global structure in neural network loss landscapes
Authors: Yaoqing Yang, Liam Hodgkinson, Ryan Theisen, Joe Zou, Joseph E. Gonzalez, Kannan Ramchandran, Michael W. Mahoney

Viewing neural network models in terms of their loss landscapes has a long history in the statistical mechanics approach to learning, and in recent years it has received attention within machine learning proper. Among other things, local metrics (such as the smoothness of the loss landscape) have been shown to correlate with global properties of the model (such as good generalization performance). Here, we perform a detailed empirical analysis of the loss landscape structure of thousands of neural network models, systematically varying learning tasks, model architectures, and/or quantity/quality of data. By considering a range of metrics that attempt to capture different aspects of the loss landscape, we demonstrate that the best test accuracy is obtained when: the loss landscape is globally well-connected; ensembles of trained models are more similar to each other; and models converge to locally smooth regions. We also show that globally poorly-connected landscapes can arise when models are small or when they are trained to lower quality data; and that, if the loss landscape is globally poorly-connected, then training to zero loss can actually lead to worse test accuracy. Our detailed empirical results shed light on phases of learning (and consequent double descent behavior), fundamental versus incidental determinants of good generalization, the role of load-like and temperature-like parameters in the learning process, different influences on the loss landscape from model and data, and the relationships between local and global metrics, all topics of recent interest.
Functional Regularization for Reinforcement Learning via Learned Fourier Features
Authors: Alexander Cong Li, Deepak Pathak

We propose a simple architecture for deep reinforcement learning by embedding inputs into a learned Fourier basis and show that it improves the sample efficiency of both state-based and image-based RL. We perform infinite-width analysis of our architecture using the Neural Tangent Kernel and theoretically show that tuning the initial variance of the Fourier basis is equivalent to functional regularization of the learned deep network. That is, these learned Fourier features allow for adjusting the degree to which networks underfit or overfit different frequencies in the training data, and hence provide a controlled mechanism to improve the stability and performance of RL optimization. Empirically, this allows us to prioritize learning low-frequency functions and speed up learning by reducing networks' susceptibility to noise in the optimization process, such as during Bellman updates. Experiments on standard state-based and image-based RL benchmarks show clear benefits of our architecture over the baselines.
Learning Local-Global Contextual Adaptation for Fully End-to-End Bottom-Up Human Pose Estimation
Authors: Nan Xue, Tianfu Wu, Zhen Zhang, Gui-Song Xia

This paper presents a method of learning LOcal-GlObal Contextual Adaptation for fully end-to-end and fast bottom-up human Pose estimation, dubbed as LOGOCAP. It is built on the conceptually simple center-offset formulation that lacks inaccuracy for pose estimation. When revisiting the bottom-up human pose estimation with the thought of “thinking, fast and slow” by D. Kahneman, we introduce a “slow keypointer” to remedy the lack of sufﬁcient accuracy of the “fast keypointer”. In learning the “slow keypointer”, the proposed LOGO-CAP lifts the initial “fast” keypoints by offset predictions to keypoint expansion maps (KEMs) to counter their uncertainty in two modules. Firstly, the local KEMs (e.g. 11×11) are extracted from a low-dimensional feature map. A proposed convolutional message passing module learns to “re-focus” the local KEMs to the keypoint attraction maps (KAMs) by accounting for the structured output prediction nature of human pose estimation, which is directly supervised by the object keypoint similarity (OKS) loss in training. Secondly, the global KEMs are extracted, with a sufﬁciently large region-of-interest (e.g., 97 × 97), from the keypoint heatmaps that are computed by a direct map-to-map regression. Then, a local-global contextual adaptation module is proposed to convolve the global KEMs using the learned KAMs as the kernels. This convolution can be understood as the learnable offsets guided deformable and dynamic convolution in a pose-sensitive way. The proposed method is end-to-end trainable with near real-time inference speed, obtaining state-of-the-art performance on the COCO keypoint benchmark for bottom-up human pose estimation. With the COCO trained model, our LOGO-CAP also outperforms prior arts by a large margin on the challenging OCHuman dataset.
A 3D Generative Model for Structure-Based Drug Design
Authors: Shitong Luo, Jiaqi Guan, Jianzhu Ma, Jian Peng

We study a fundamental problem in structure-based drug design --- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are mostly string-based or graph-based. They are limited by the lack of spatial information and thus unable to be applied to structure-based design tasks. Particularly, such models have no or little knowledge of how molecules interact with their target proteins exactly in 3D space. In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site. Specifically, given a binding site as the 3D context, our model estimates the probability density of atom's occurrences in 3D space --- positions that are more likely to have atoms will be assigned higher probability. To generate 3D molecules, we propose an auto-regressive sampling scheme --- atoms are sampled sequentially from the learned distribution until there is no room for new atoms. Combined with this sampling scheme, our model can generate valid and diverse molecules, which could be applicable to various structure-based molecular design tasks such as molecule sampling and linker design. Experimental results demonstrate that molecules sampled from our model exhibit high binding affinity to specific targets and good drug properties such as drug-likeness even if the model is not explicitly optimized for them.
Beyond the Signs: Nonparametric Tensor Completion via Sign Series
Authors: Chanwoo Lee, Miaoyan Wang

We consider the problem of tensor estimation from noisy observations with possibly missing entries. A nonparametric approach to tensor completion is developed based on a new model which we coin as sign representable tensors. The model represents the signal tensor of interest using a series of structured sign tensors. Unlike earlier methods, the sign series representation effectively addresses both low- and high-rank signals, while encompassing many existing tensor models---including CP models, Tucker models, single index models, structured tensors with repeating entries---as special cases. We provably reduce the tensor estimation problem to a series of structured classification tasks, and we develop a learning reduction machinery to empower existing low-rank tensor algorithms for more challenging high-rank estimation. Excess risk bounds, estimation errors, and sample complexities are established. We demonstrate the outperformance of our approach over previous methods on two datasets, one on human brain connectivity networks and the other on topic data mining.
On the Existence of The Adversarial Bayes Classifier
Authors: Pranjal Awasthi, Natalie Frank, Mehryar Mohri

Adversarial robustness is a critical property in a variety of modern machine learning applications. While it has been the subject of several recent theoretical studies, many important questions related to adversarial robustness are still open.  In this work, we study a fundamental question regarding Bayes optimality for adversarial robustness. We provide general sufficient conditions under which the existence of a Bayes optimal classifier can be guaranteed for adversarial robustness. Our results can provide a useful tool for a subsequent study of surrogate losses in adversarial robustness and their consistency properties.
Post-Contextual-Bandit Inference
Authors: Aurelien Bibaut, Maria Dimakopoulou, Nathan Kallus, Antoine Chambaz, Mark van der Laan

Contextual bandit algorithms are increasingly replacing non-adaptive A/B tests in e-commerce, healthcare, and policymaking because they can both improve outcomes for study participants and increase the chance of identifying good or even best policies. To support credible inference on novel interventions at the end of the study, nonetheless, we still want to construct valid confidence intervals on average treatment effects, subgroup effects, or value of new policies. The adaptive nature of the data collected by contextual bandit algorithms, however, makes this difficult: standard estimators are no longer asymptotically normally distributed and classic confidence intervals fail to provide correct coverage. While this has been addressed in non-contextual settings by using stabilized estimators, variance stabilized estimators in the contextual setting pose unique challenges that we tackle for the first time in this paper. We propose the Contextual Adaptive Doubly Robust (CADR) estimator, a novel estimator for policy value that is asymptotically normal under contextual adaptive data collection. The main technical challenge in constructing CADR is designing adaptive and consistent conditional standard deviation estimators for stabilization. Extensive numerical experiments using 57 OpenML datasets demonstrate that confidence intervals based on CADR uniquely provide correct coverage.
Attention Bottlenecks for Multimodal Fusion
Authors: Arsha Nagrani, Shan Yang, Anurag Arnab, Aren Jansen, Cordelia Schmid, Chen Sun

Humans perceive the world by concurrently processing and fusing high-dimensional inputs from multiple modalities such as vision and audio.  Machine perception models, in stark contrast, are typically modality-specific and optimised for unimodal benchmarks.
A common approach for building multimodal models is to simply combine multiple of these modality-specific architectures using late-stage fusion of final representations or predictions ('late-fusion').
Instead, we introduce a novel transformer based architecture that uses 'attention bottlenecks' for modality fusion at multiple layers. Compared to traditional pairwise self-attention,  these bottlenecks force information between different modalities to pass through a small number of '`bottleneck' latent units, requiring the model to collate and condense the most relevant information in each modality and only share what is necessary. We find that such a strategy improves fusion performance, at the same time reducing computational cost. We conduct thorough ablation studies, and achieve state-of-the-art results on multiple audio-visual classification benchmarks including Audioset, Epic-Kitchens and VGGSound. All code and models will be released.
History Aware Multimodal Transformer for Vision-and-Language Navigation
Authors: Shizhe Chen, Pierre-Louis Guhur, Cordelia Schmid, Ivan Laptev

Vision-and-language navigation (VLN) aims to build autonomous visual agents that follow instructions and navigate in real scenes. To remember previously visited locations and actions taken, most approaches to VLN implement memory using recurrent states. Instead, we introduce a History Aware Multimodal Transformer (HAMT) to incorporate a long-horizon history into multimodal decision making. HAMT efficiently encodes all the past panoramic observations via a hierarchical vision transformer (ViT), which first encodes individual images with ViT, then models spatial relation between images in a panoramic observation and finally takes into account temporal relation between panoramas in the history. It, then, jointly combines text, history and current observation to predict the next action. We first train HAMT end-to-end using several proxy tasks including single step action prediction and spatial relation prediction, and then use reinforcement learning to further improve the navigation policy. HAMT achieves new state of the art on a broad range of VLN tasks, including VLN with fine-grained instructions (R2R, RxR), high-level instructions (R2R-Last, REVERIE), dialogs (CVDN) as well as long-horizon VLN (R4R, R2R-Back). We demonstrate HAMT to be particularly effective for navigation tasks with longer trajectories.
Minibatch and Momentum Model-based Methods for Stochastic Weakly Convex Optimization
Authors: Qi Deng, Wenzhi Gao

Stochastic model-based methods have received increasing attention lately due to their appealing robustness to the stepsize selection and provable efficiency guarantee. We make two important extensions for improving model-based methods on stochastic weakly convex optimization. First, we propose new minibatch model- based methods by involving a set of samples to approximate the model function in each iteration. For the first time, we show that stochastic algorithms achieve linear speedup over the batch size even for non-smooth and non-convex (particularly, weakly convex) problems. To this end, we develop a novel sensitivity analysis of the proximal mapping involved in each algorithm iteration. Our analysis appears to be of independent interests in more general settings. Second, motivated by the success of momentum stochastic gradient descent, we propose a new stochastic extrapolated model-based method, greatly extending the classic Polyak momentum technique to a wider class of stochastic algorithms for weakly convex optimization. The rate of convergence to some natural stationarity condition is established over a fairly flexible range of extrapolation terms.

While mainly focusing on weakly convex optimization, we also extend our work to convex optimization. We apply the minibatch and extrapolated model-based methods to stochastic convex optimization, for which we provide a new complexity bound and promising linear speedup in batch size. Moreover, an accelerated model-based method based on Nesterov’s momentum is presented, for which we establish an optimal complexity bound for reaching optimality.
On the Explanatory Power of Decision Trees
Authors: Gilles AUDEMARD, Steve Bellart, Louenas Bounia, Frédéric Koriche, Jean-Marie Lagniez, Pierre Marquis

Decision trees have long been recognized as models of choice in sensitive applications where interpretability is of paramount importance. In this paper, we examine the computational ability of Boolean decision trees in deriving, minimizing, and counting sufficient reasons and contrastive explanations. We prove that the set of all sufficient reasons of minimal size for an instance given a decision tree can be exponentially larger than the size of the input (the instance and the decision tree). Therefore, generating the full set of sufficient reasons can be out of reach. In addition, computing a single sufficient reason does not prove enough in general; indeed, two sufficient reasons for the same instance may differ on many features. To deal with this issue and generate synthetic views of the set of all sufficient reasons, we introduce the notions of relevant features and of necessary features that characterize the (possibly negated) features appearing in at least one or in every sufficient reason, and we show that they can be computed in polynomial time. We also introduce the notion of explanatory importance, that indicates how frequent each (possibly negated) feature is in the set of all sufficient reasons. We show how the explanatory importance of a feature and the number of sufficient reasons can be obtained via a model counting operation, which turns out to be practical in many cases. We also explain how to enumerate sufficient reasons of minimal size. We finally show that, unlike sufficient reasons, the set of all contrastive explanations for an instance given a decision tree can be derived, minimized and counted in polynomial time.
Parameter Prediction for Unseen Deep Architectures
Authors: Boris Knyazev, Michal Drozdzal, Graham W. Taylor, Adriana Romero

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we can use deep learning to directly predict these parameters by exploiting the past knowledge of training other networks. We introduce a large-scale dataset of diverse computational graphs of neural architectures - DeepNets-1M - and use it to explore parameter prediction on CIFAR-10 and ImageNet. By leveraging advances in graph neural networks, we propose a hypernetwork that can predict performant parameters in a single forward pass taking a fraction of a second, even on a CPU. The proposed model achieves surprisingly good performance on unseen and diverse networks. For example, it is able to predict all 24 million parameters of a ResNet-50 achieving a 60% accuracy on CIFAR-10. On ImageNet, top-5 accuracy of some of our networks approaches 50%. Our task along with the model and results can potentially lead to a new, more computationally efficient paradigm of training networks. Our model also learns a strong representation of neural architectures enabling their analysis.
Grounding inductive biases in natural images: invariance stems from variations in data
Authors: Diane Bouchacourt, Mark Ibrahim, Ari S. Morcos

To perform well on unseen and potentially out-of-distribution samples, it is desirable for machine learning models to have a predictable response with respect to transformations affecting the factors of variation of the input. Here, we study the relative importance of several types of inductive biases towards such predictable behavior: the choice of data, their augmentations, and model architectures. Invariance is commonly achieved through hand-engineered data augmentation, but do standard data augmentations address transformations that explain variations in real data? While prior work has focused on synthetic data, we attempt here to characterize the factors of variation in a real dataset, ImageNet, and study the invariance of both standard residual networks and the recently proposed vision transformer with respect to changes in these factors. We show standard augmentation relies on a precise combination of translation and scale, with translation recapturing most of the performance improvement---despite the (approximate) translation invariance built in to convolutional architectures, such as residual networks. In fact, we found that scale and translation invariance was similar across residual networks and vision transformer models despite their markedly different architectural inductive biases. We show the training data itself is the main source of invariance, and that data augmentation only further increases the learned invariances. Notably, the invariances learned during training align with the ImageNet factors of variation we found. Finally, we find that the main factors of variation in ImageNet mostly relate to appearance and are specific to each class.
Encoding Robustness to Image Style via Adversarial Feature Perturbations
Authors: Manli Shu, Zuxuan Wu, Micah Goldblum, Tom Goldstein

Adversarial training is the industry standard for producing models that are robust to small adversarial perturbations.  However, machine learning practitioners need models that are robust to other kinds of changes that occur naturally, such as changes in the style or illumination of input images. Such changes in input distribution have been effectively modeled as shifts in the mean and variance of deep image features. We adapt adversarial training by directly perturbing feature statistics, rather than image pixels, to produce models that are robust to various unseen distributional shifts. We explore the relationship between these perturbations and distributional shifts by visualizing adversarial features. Our proposed method, Adversarial Batch Normalization (AdvBN), is a single network layer that generates worst-case feature perturbations during training. By fine-tuning neural networks on adversarial feature distributions, we observe improved robustness of networks to various unseen distributional shifts, including style variations and image corruptions. In addition, we show that our proposed adversarial feature perturbation can be complementary to existing image space data augmentation methods, leading to improved performance. The source code and pre-trained models are released at \url{https://github.com/azshue/AdvBN}.
DynamicViT: Efficient Vision Transformers with Dynamic Token Sparsification
Authors: Yongming Rao, Wenliang Zhao, Benlin Liu, Jiwen Lu, Jie Zhou, Cho-Jui Hsieh

Attention is sparse in vision transformers. We observe the final prediction in vision transformers is only based on a subset of most informative tokens, which is sufficient for accurate image recognition. Based on this observation, we propose a dynamic token sparsification framework to prune redundant tokens progressively and dynamically based on the input. Specifically, we devise a lightweight prediction module to estimate the importance score of each token given the current features. The module is added to different layers to prune redundant tokens hierarchically. To optimize the prediction module in an end-to-end manner, we propose an attention masking strategy to differentiably prune a token by blocking its interactions with other tokens. Benefiting from the nature of self-attention, the unstructured sparse tokens are still hardware friendly, which makes our framework easy to achieve actual speed-up. By hierarchically pruning 66% of the input tokens, our method greatly reduces 31% $\sim$ 37%  FLOPs and improves the throughput by over 40% while the drop of accuracy is within 0.5% for various vision transformers. Equipped with the dynamic token sparsification framework,  DynamicViT models can achieve very competitive complexity/accuracy trade-offs compared to state-of-the-art CNNs and vision transformers on ImageNet. Code is available at https://github.com/raoyongming/DynamicViT
Scaling up Continuous-Time Markov Chains Helps Resolve Underspecification
Authors: Alkis Gotovos, Rebekka Burkholz, John Quackenbush, Stefanie Jegelka

Modeling the time evolution of discrete sets of items (e.g., genetic mutations) is a fundamental problem in many biomedical applications. We approach this problem through the lens of continuous-time Markov chains, and show that the resulting learning task is generally underspecified in the usual setting of cross-sectional data. We explore a perhaps surprising remedy: including a number of additional independent items can help determine time order, and hence resolve underspecification. This is in sharp contrast to the common practice of limiting the analysis to a small subset of relevant items, which is followed largely due to poor scaling of existing methods. To put our theoretical insight into practice, we develop an approximate likelihood maximization method for learning continuous-time Markov chains, which can scale to hundreds of items and is orders of magnitude faster than previous methods. We demonstrate the effectiveness of our approach on synthetic and real cancer data.