nils-herrmann/clean_scirepeval huggingface dataset:
Supervising the Transfer of Reasoning Patterns in VQA
Authors: Corentin Kervadec, Christian Wolf, Grigory Antipov, Moez Baccouche, Madiha Nadri

Methods for Visual Question Anwering (VQA) are notorious for leveraging dataset biases rather than performing reasoning, hindering generalization. It has been recently shown that better reasoning patterns emerge in attention layers of a state-of-the-art VQA model when they are trained on perfect (oracle) visual inputs. This provides evidence that deep neural networks can learn to reason when training conditions are favorable enough. However, transferring this learned knowledge to deployable models is a challenge, as much of it is lost during the transfer.
We propose a method for knowledge transfer based on a regularization term in our loss function, supervising the sequence of required reasoning operations.
We provide a theoretical analysis based on PAC-learning, showing that such program prediction can lead to decreased sample complexity under mild hypotheses. 
We also demonstrate the effectiveness of this approach experimentally on the GQA dataset and show its complementarity to BERT-like self-supervised pre-training.
Bias Out-of-the-Box: An Empirical Analysis of Intersectional Occupational Biases in Popular Generative Language Models
Authors: Hannah Rose Kirk, Yennie Jun, Filippo Volpin, Haider Iqbal, Elias Benussi, Frederic A Dreyer, Aleksandar Shtedritski, Yuki Asano

The capabilities of natural language models trained on large-scale data have increased immensely over the past few years. Open source libraries such as HuggingFace have made these models easily available and accessible. While prior research has identified biases in large language models, this paper considers biases contained in the most popular versions of these models when applied `out-of-the-box' for downstream tasks. We focus on generative language models as they are well-suited for extracting biases inherited from training data. Specifically, we conduct an in-depth analysis of GPT-2, which is the most downloaded text generation model on HuggingFace, with over half a million downloads per month. We assess biases related to occupational associations for different protected categories by intersecting gender with religion, sexuality, ethnicity, political affiliation, and continental name origin. Using a template-based data collection pipeline, we collect 396K sentence completions made by GPT-2 and find: (i) The machine-predicted jobs are less diverse and more stereotypical for women than for men, especially for intersections; (ii) Intersectional interactions are highly relevant for occupational associations, which we quantify by fitting 262 logistic models; (iii) For most occupations, GPT-2 reflects the skewed gender and ethnicity distribution found in US Labor Bureau data, and even pulls the societally-skewed distribution towards gender parity in cases where its predictions deviate from real labor market observations. This raises the normative question of what language models \textit{should} learn - whether they should reflect or correct for existing inequalities.
CoFrNets: Interpretable Neural Architecture Inspired by Continued Fractions
Authors: Isha Puri, Amit Dhurandhar, Tejaswini Pedapati, Karthikeyan Shanmugam, Dennis Wei, Kush R. Varshney

In recent years there has been a considerable amount of research on local post hoc explanations for neural networks. However, work on building interpretable neural architectures has been relatively sparse. In this paper, we present a novel neural architecture, CoFrNet, inspired by the form of continued fractions which are known to have many attractive properties in number theory, such as fast convergence of approximations to real numbers. We show that CoFrNets can be efficiently trained as well as interpreted leveraging their particular functional form. Moreover, we prove that such architectures are universal approximators based on a proof strategy that is different than the typical strategy used to prove universal approximation results for neural networks based on infinite width (or depth), which is likely to be of independent interest. We experiment on nonlinear synthetic functions and are able to accurately model as well as estimate feature attributions and even higher order terms in some cases, which is a testament to the representational power as well as interpretability of such architectures. To further showcase the power of CoFrNets, we experiment on seven real datasets spanning tabular, text and image modalities, and show that they are either comparable or significantly better than other interpretable models and multilayer perceptrons, sometimes approaching the accuracies of state-of-the-art models.
Robustness between the worst and average case
Authors: Leslie Rice, Anna Bair, Huan Zhang, J Zico Kolter

Several recent works in machine learning have focused on evaluating the test-time robustness of a classifier: how well the classifier performs not just on the target domain it was trained upon, but upon perturbed examples.  In these settings, the focus has largely been on two extremes of robustness: the robustness to perturbations drawn _at random_ from within some distribution (i.e., robustness to random perturbations), and the robustness to the _worst case_ perturbation in some set (i.e., adversarial robustness).  In this paper, we argue that a sliding scale between these two extremes provides a valuable additional metric by which to gauge robustness. Specifically, we illustrate that each of these two extremes is naturally characterized by a (functional) q-norm over perturbation space, with q=1 corresponding to robustness to random perturbations and q=\infty corresponding to adversarial perturbations.  We then present the main technical contribution of our paper: a method for efficiently estimating the value of these norms by interpreting them as the partition function of a particular distribution, then using path sampling with MCMC methods to estimate this partition function (either traditional Metropolis-Hastings for non-differentiable perturbations, or Hamiltonian Monte Carlo for differentiable perturbations).  We show that our approach provides substantially better estimates than simple random sampling of the actual “intermediate-q” robustness of both standard, data-augmented, and adversarially-trained classifiers, illustrating a clear tradeoff between classifiers that optimize different metrics. Code for reproducing experiments can be found at https://github.com/locuslab/intermediate_robustness.
No Fear of Heterogeneity: Classifier Calibration for Federated Learning with Non-IID Data
Authors: Mi Luo, Fei Chen, Dapeng Hu, Yifan Zhang, Jian Liang, Jiashi Feng

A central challenge in training classification models in the real-world federated system is learning with non-IID data. To cope with this, most of the existing works involve enforcing regularization in local optimization or improving the model aggregation scheme at the server. Other works also share public datasets or synthesized samples to supplement the training of under-represented classes or introduce a certain level of personalization. Though effective, they lack a deep understanding of how the data heterogeneity affects each layer of a deep classification model. In this paper, we bridge this gap by performing an experimental analysis of the representations learned by different layers. Our observations are surprising: (1) there exists a greater bias in the classifier than other layers, and (2) the classification performance can be significantly improved by post-calibrating the classifier after federated training. Motivated by the above findings, we propose a novel and simple algorithm called Classifier Calibration with Virtual Representations (CCVR), which adjusts the classifier using virtual representations sampled from an approximated gaussian mixture model. Experimental results demonstrate that CCVR achieves state-of-the-art performance on popular federated learning benchmarks including CIFAR-10, CIFAR-100, and CINIC-10. We hope that our simple yet effective method can shed some light on the future research of federated learning with non-IID data.
Exact Privacy Guarantees for Markov Chain Implementations of the Exponential Mechanism with Artificial Atoms
Authors: Jeremy Seeman, Matthew Reimherr, Aleksandra Slavkovic

Implementations of the exponential mechanism in differential privacy often require sampling from intractable distributions. When approximate procedures like Markov chain Monte Carlo (MCMC) are used, the end result incurs costs to both privacy and accuracy. Existing work has examined these effects asymptotically, but implementable finite sample results are needed in practice so that users can specify privacy budgets in advance and implement samplers with exact privacy guarantees. In this paper, we use tools from ergodic theory and perfect simulation to design exact finite runtime sampling algorithms for the exponential mechanism by introducing an intermediate modified target distribution using artificial atoms. We propose an additional modification of this sampling algorithm that maintains its $\epsilon$-DP guarantee and has improved runtime at the cost of some utility. We then compare these methods in scenarios where we can explicitly calculate a $\delta$ cost (as in $(\epsilon, \delta)$-DP) incurred when using standard MCMC techniques. Much as there is a well known trade-off between privacy and utility, we demonstrate that there is also a trade-off between privacy guarantees and runtime.
Stylized Dialogue Generation with Multi-Pass Dual Learning
Authors: Jinpeng Li, Yingce Xia, Rui Yan, Hongda Sun, Dongyan Zhao, Tie-Yan Liu

Stylized dialogue generation, which aims to generate a given-style response for an input context, plays a vital role in intelligent dialogue systems. Considering there is no parallel data between the contexts and the responses of target style S_1, existing works mainly use back translation to generate stylized synthetic data for training, where the data about context, target style S_1 and an intermediate style S_0 is used. However, the interaction among these texts is not fully exploited, and the pseudo contexts are not adequately modeled. To overcome the above difficulties, we propose multi-pass dual learning (MPDL), which leverages the duality among the context, response of style S_1 and response of style S_0. MPDL builds mappings among the above three domains, where the context should be reconstructed by the MPDL framework, and the reconstruction error is used as the training signal. To evaluate the quality of synthetic data, we also introduce discriminators that effectively measure how a pseudo sequence matches the specific domain, and the evaluation result is used as the weight for that data. Evaluation results indicate that our method obtains significant improvement over previous baselines.
Learning Conjoint Attentions for Graph Neural Nets
Authors: Tiantian He, Yew-Soon Ong, L Bai

In this paper, we present Conjoint Attentions (CAs), a class of novel learning-to-attend strategies for graph neural networks (GNNs). Besides considering the layer-wise node features propagated within the GNN, CAs can additionally incorporate various structural interventions, such as node cluster embedding, and higher-order structural correlations that can be learned outside of GNN, when computing attention scores. The node features that are regarded as significant by the conjoint criteria are therefore more likely to be propagated in the GNN. Given the novel Conjoint Attention strategies, we then propose Graph conjoint attention networks (CATs) that can learn representations embedded with significant latent features deemed by the Conjoint Attentions. Besides, we theoretically validate the discriminative capacity of CATs.  CATs utilizing the proposed Conjoint Attention strategies have been extensively tested in well-established benchmarking datasets and comprehensively compared with state-of-the-art baselines. The obtained notable performance demonstrates the effectiveness of the proposed Conjoint Attentions.
Relaxing Local Robustness
Authors: Klas Leino, Matt Fredrikson

Certifiable local robustness, which rigorously precludes small-norm adversarial examples, has received significant attention as a means of addressing security concerns in deep learning. However, for some classification problems, local robustness is not a natural objective, even in the presence of adversaries; for example, if an image contains two classes of subjects, the correct label for the image may be considered arbitrary between the two, and thus enforcing strict separation between them is unnecessary. In this work, we introduce two relaxed safety properties for classifiers that address this observation: (1) relaxed top-k robustness, which serves as the analogue of top-k accuracy; and (2) affinity robustness, which specifies which sets of labels must be separated by a robustness margin, and which can be $\epsilon$-close in $\ell_p$ space. We show how to construct models that can be efficiently certified against each relaxed robustness property, and trained with very little overhead relative to standard gradient descent. Finally, we demonstrate experimentally that these relaxed variants of robustness are well-suited to several significant classification problems, leading to lower rejection rates and higher certified accuracies than can be obtained when certifying "standard" local robustness.
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Authors: Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs Jensen, William Green, Tommi S. Jaakkola

Prediction of a molecule’s 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular geometry elements (e.g., torsion angles), separate optimization stages prone to error accumulation, and the need for structure fine-tuning based on approximate classical force-fields or computationally expensive methods. We propose GEOMOL --- an end-to-end, non-autoregressive, and SE(3)-invariant machine learning approach to generate distributions of low-energy molecular 3D conformers. Leveraging the power of message passing neural networks (MPNNs) to capture local and global graph information, we predict local atomic 3D structures and torsion angles, avoid- ing unnecessary over-parameterization of the geometric degrees of freedom (e.g., one angle per non-terminal bond). Such local predictions suffice both for both the training loss computation and for the full deterministic conformer assembly (at test time). We devise a non-adversarial optimal transport based loss function to promote diverse conformer generation. GEOMOL predominantly outperforms popular open-source, commercial, or state-of-the-art machine learning (ML) models, while achieving significant speed-ups. We expect such differentiable 3D structure generators to significantly impact molecular modeling and related applications.
Group Equivariant Subsampling
Authors: Jin Xu, Hyunjik Kim, Tom Rainforth, Yee Whye Teh

Subsampling is used in convolutional neural networks (CNNs) in the form of pooling or strided convolutions, to reduce the spatial dimensions of feature maps and to allow the receptive fields to grow exponentially with depth. However, it is known that such subsampling operations are not translation equivariant, unlike convolutions that are translation equivariant. Here, we first introduce translation equivariant subsampling/upsampling layers that can be used to construct exact translation equivariant CNNs. We then generalise these layers beyond translations to general groups, thus proposing group equivariant subsampling/upsampling. We use these layers to construct group equivariant autoencoders (GAEs) that allow us to learn low-dimensional equivariant representations. We empirically verify on images that the representations are indeed equivariant to input translations and rotations, and thus generalise well to unseen positions and orientations. We further use GAEs in models that learn object-centric representations on multi-object datasets, and show improved data efficiency and decomposition compared to non-equivariant baselines.
Uncertainty Quantification and Deep Ensembles
Authors: Rahul Rahaman, Alexandre H. Thiery

Deep Learning methods are known to suffer from calibration issues: they typically produce over-confident estimates. These problems are exacerbated in the low data regime. Although the calibration of probabilistic models is well studied, calibrating extremely over-parametrized models in the low-data regime presents unique challenges. We show that deep-ensembles do not necessarily lead to improved calibration properties. In fact, we show that standard ensembling methods, when used in conjunction with modern techniques such as mixup regularization, can lead to less calibrated models. This text examines the interplay between three of the most simple and commonly used approaches to leverage deep learning when data is scarce: data-augmentation, ensembling, and post-processing calibration methods. We demonstrate that, although standard ensembling techniques certainly help to boost accuracy, the calibration of deep ensembles relies on subtle trade-offs. We also find that calibration methods such as temperature scaling need to be slightly tweaked when used with deep-ensembles and, crucially, need to be executed after the averaging process. Our simulations indicate that, in the low data regime, this simple strategy can halve the Expected Calibration Error (ECE) on a range of benchmark classification problems when compared to standard deep-ensembles.
RotoGrad: Gradient Homogenization in Multi-Task Learning
Authors: Adrián Javaloy, Isabel Valera

Multi-task learning is being increasingly adopted in applications domains like computer vision and reinforcement learning. However, optimally exploiting its advantages remains a major challenge due to the effect of negative transfer. Previous works have tracked down this issue to the disparities in gradient magnitudes and directions across tasks, when optimizing the shared network parameters. While recent work has acknowledged that negative transfer is a two-fold problem, existing approaches fall short as they focus only on either homogenizing the gradient magnitude across tasks; or greedily change the gradient directions, overlooking future conflicts. In this work, we introduce RotoGrad, an algorithm that tackles negative transfer as a whole: it jointly homogenizes gradient magnitudes and directions, while ensuring training convergence. We show that RotoGrad outperforms competing methods in complex problems, including multi-label classification in CelebA and computer vision tasks in the NYUv2 dataset.
Skyformer: Remodel Self-Attention with Gaussian Kernel and Nystr\"om Method
Authors: Yifan Chen, Qi Zeng, Heng Ji, Yun Yang

Transformers are expensive to train due to the quadratic time and space complexity in the self-attention mechanism. On the other hand, although kernel machines suffer from the same computation bottleneck in pairwise dot products, several approximation schemes have been successfully incorporated to considerably reduce their computational cost without sacrificing too much accuracy. In this work, we leverage the computation methods for kernel machines to alleviate the high computational cost and introduce Skyformer, which replaces the softmax structure with a Gaussian kernel to stabilize the model training and adapts the Nyström method to a non-positive semidefinite matrix to accelerate the computation. We further conduct theoretical analysis by showing that the matrix approximation error of our proposed method is small in the spectral norm. Experiments on Long Range Arena benchmark show that the proposed method is sufficient in getting comparable or even better performance than the full self-attention while requiring fewer computation resources.
Analytical Study of Momentum-Based Acceleration Methods in Paradigmatic High-Dimensional Non-Convex Problems
Authors: Stefano Sarao Mannelli, Pierfrancesco Urbani

The optimization step in many machine learning problems rarely relies on vanilla gradient descent but it is common practice to use momentum-based accelerated methods. Despite these algorithms being widely applied to arbitrary loss functions, their behaviour in generically non-convex, high dimensional landscapes is poorly understood.
In this work, we use dynamical mean field theory techniques to describe analytically the average dynamics of these methods in a prototypical non-convex model: the (spiked) matrix-tensor model. We derive a closed set of equations that describe the behaviour of heavy-ball momentum and Nesterov acceleration in the infinite dimensional limit. By numerical integration of these equations, we observe that these methods speed up the dynamics but do not improve the algorithmic threshold with respect to gradient descent in the spiked model.
Discovering Dynamic Salient Regions for Spatio-Temporal Graph Neural Networks
Authors: Iulia Duta, Andrei Liviu Nicolicioiu, Marius Leordeanu

Graph Neural Networks are perfectly suited to capture latent interactions between various entities in the spatio-temporal domain (e.g. videos). However, when an explicit structure is not available, it is not obvious what atomic elements should be represented as nodes. Current works generally use pre-trained object detectors or fixed, predefined regions to extract graph nodes. Improving upon this, our proposed model learns nodes that dynamically attach to well-delimited salient regions, which are relevant for a higher-level task, without using any object-level supervision. Constructing these localized, adaptive nodes gives our model inductive bias towards object-centric representations and we show that it discovers regions that are well correlated with objects in the video. In extensive ablation studies and experiments on two challenging datasets, we show superior performance to previous graph neural networks models for video classification.
Storchastic: A Framework for General Stochastic Automatic Differentiation
Authors: Emile van Krieken, Jakub Mikolaj Tomczak, Annette Ten Teije

Modelers use automatic differentiation (AD) of computation graphs to implement complex Deep Learning models without defining gradient computations. Stochastic AD extends AD to stochastic computation graphs with sampling steps, which arise when modelers handle the intractable expectations common in Reinforcement Learning and Variational Inference. However, current methods for stochastic AD are limited: They are either only applicable to continuous random variables and differentiable functions, or can only use simple but high variance score-function estimators. To overcome these limitations, we introduce Storchastic, a new framework for AD of stochastic computation graphs. Storchastic allows the modeler to choose from a wide variety of gradient estimation methods at each sampling step, to optimally reduce the variance of the gradient estimates. Furthermore, Storchastic is provably unbiased for estimation of any-order gradients, and generalizes variance reduction techniques to higher-order gradient estimates. Finally, we implement Storchastic as a PyTorch library at github.com/HEmile/storchastic.