pwc-archive/papers-with-abstracts huggingface dataset:
On the Limitations of General Purpose Domain Generalisation Methods
Authors: Henry Gouk, Ondrej Bohdal, Da Li, Timothy Hospedales
Date: 2022-02-01 00:00:00
Tasks: Domain Generalization

We investigate the fundamental performance limitations of learning algorithms in several Domain Generalisation (DG) settings. Motivated by the difficulty with which previously proposed methods have in reliably outperforming Empirical Risk Minimisation (ERM), we derive upper bounds on the excess risk of ERM, and lower bounds on the minimax excess risk. Our findings show that in all the DG settings we consider, it is not possible to significantly outperform ERM. Our conclusions are limited not only to the standard covariate shift setting, but also two other settings with additional restrictions on how domains can differ. The first constrains all domains to have a non-trivial bound on pairwise distances, as measured by a broad class of integral probability metrics. The second alternate setting considers a restricted class of DG problems where all domains have the same underlying support. Our analysis also suggests how different strategies can be used to optimise the performance of ERM in each of these DG setting. We also experimentally explore hypotheses suggested by our theoretical analysis.
Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks
Authors: Zhaoning Yu, Hongyang Gao
Date: 2022-02-01 00:00:00
Tasks: graph construction, Graph Neural Network, Graph Representation Learning, molecular representation, Multi-Task Learning, Representation Learning

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs individually while neglecting their connections, such as motif-level relationships. We propose a novel molecular graph representation learning method by constructing a heterogeneous motif graph to address this issue. In particular, we build a heterogeneous motif graph that contains motif nodes and molecular nodes. Each motif node corresponds to a motif extracted from molecules. Then, we propose a Heterogeneous Motif Graph Neural Network (HM-GNN) to learn feature representations for each node in the heterogeneous motif graph. Our heterogeneous motif graph also enables effective multi-task learning, especially for small molecular datasets. To address the potential efficiency issue, we propose to use an edge sampler, which can significantly reduce computational resources usage. The experimental results show that our model consistently outperforms previous state-of-the-art models. Under multi-task settings, the promising performances of our methods on combined datasets shed light on a new learning paradigm for small molecular datasets. Finally, we show that our model achieves similar performances with significantly less computational resources by using our edge sampler.
Examining Scaling and Transfer of Language Model Architectures for Machine Translation
Authors: Biao Zhang, Behrooz Ghorbani, Ankur Bapna, Yong Cheng, Xavier Garcia, Jonathan Shen, Orhan Firat
Date: 2022-02-01 00:00:00
Tasks: Decoder, Language Modeling, Language Modelling, Machine Translation, Natural Language Understanding, Translation

Natural language understanding and generation models follow one of the two dominant architectural paradigms: language models (LMs) that process concatenated sequences in a single stack of layers, and encoder-decoder models (EncDec) that utilize separate layer stacks for input and output processing. In machine translation, EncDec has long been the favoured approach, but with few studies investigating the performance of LMs. In this work, we thoroughly examine the role of several architectural design choices on the performance of LMs on bilingual, (massively) multilingual and zero-shot translation tasks, under systematic variations of data conditions and model sizes. Our results show that: (i) Different LMs have different scaling properties, where architectural differences often have a significant impact on model performance at small scales, but the performance gap narrows as the number of parameters increases, (ii) Several design choices, including causal masking and language-modeling objectives for the source sequence, have detrimental effects on translation quality, and (iii) When paired with full-visible masking for source sequences, LMs could perform on par with EncDec on supervised bilingual and multilingual translation tasks, and improve greatly on zero-shot directions by facilitating the reduction of off-target translations.
MotifExplainer: a Motif-based Graph Neural Network Explainer
Authors: Zhaoning Yu, Hongyang Gao
Date: 2022-02-01 00:00:00
Tasks: Graph Neural Network

We consider the explanation problem of Graph Neural Networks (GNNs). Most existing GNN explanation methods identify the most important edges or nodes but fail to consider substructures, which are more important for graph data. The only method that considers subgraphs tries to search all possible subgraphs and identify the most significant subgraphs. However, the subgraphs identified may not be recurrent or statistically important. In this work, we propose a novel method, known as MotifExplainer, to explain GNNs by identifying important motifs, recurrent and statistically significant patterns in graphs. Our proposed motif-based methods can provide better human-understandable explanations than methods based on nodes, edges, and regular subgraphs. Given an input graph and a pre-trained GNN model, our method first extracts motifs in the graph using well-designed motif extraction rules. Then we generate motif embedding by feeding motifs into the pre-trained GNN. Finally, we employ an attention-based method to identify the most influential motifs as explanations for the final prediction results. The empirical studies on both synthetic and real-world datasets demonstrate the effectiveness of our method.
Decentralized Stochastic Variance Reduced Extragradient Method
Authors: Luo Luo, Haishan Ye
Date: 2022-02-01 00:00:00

This paper studies decentralized convex-concave minimax optimization problems of the form $\min_x\max_y f(x,y) \triangleq\frac{1}{m}\sum_{i=1}^m f_i(x,y)$, where $m$ is the number of agents and each local function can be written as $f_i(x,y)=\frac{1}{n}\sum_{j=1}^n f_{i,j}(x,y)$. We propose a novel decentralized optimization algorithm, called multi-consensus stochastic variance reduced extragradient, which achieves the best known stochastic first-order oracle (SFO) complexity for this problem. Specifically, each agent requires $\mathcal O((n+\kappa\sqrt{n})\log(1/\varepsilon))$ SFO calls for strongly-convex-strongly-concave problem and $\mathcal O((n+\sqrt{n}L/\varepsilon)\log(1/\varepsilon))$ SFO call for general convex-concave problem to achieve $\varepsilon$-accurate solution in expectation, where $\kappa$ is the condition number and $L$ is the smoothness parameter. The numerical experiments show the proposed method performs better than baselines.
Fine-grained differentiable physics: a yarn-level model for fabrics
Authors: Deshan Gong, Zhanxing Zhu, Andrew J. Bulpitt, He Wang
Date: 2022-02-01 00:00:00
Proceeding: ICLR 2022 4

Differentiable physics modeling combines physics models with gradient-based learning to provide model explicability and data efficiency. It has been used to learn dynamics, solve inverse problems and facilitate design, and is at its inception of impact. Current successes have concentrated on general physics models such as rigid bodies, deformable sheets, etc., assuming relatively simple structures and forces. Their granularity is intrinsically coarse and therefore incapable of modelling complex physical phenomena. Fine-grained models are still to be developed to incorporate sophisticated material structures and force interactions with gradient-based learning. Following this motivation, we propose a new differentiable fabrics model for composite materials such as cloths, where we dive into the granularity of yarns and model individual yarn physics and yarn-to-yarn interactions. To this end, we propose several differentiable forces, whose counterparts in empirical physics are indifferentiable, to facilitate gradient-based learning. These forces, albeit applied to cloths, are ubiquitous in various physical systems. Through comprehensive evaluation and comparison, we demonstrate our model's explicability in learning meaningful physical parameters, versatility in incorporating complex physical structures and heterogeneous materials, data-efficiency in learning, and high-fidelity in capturing subtle dynamics.
Machine Intelligence-Driven Classification of Cancer Patients-Derived Extracellular Vesicles using Fluorescence Correlation Spectroscopy: Results from a Pilot Study
Authors: Abicumaran Uthamacumaran, Mohamed Abdouh, Kinshuk Sengupta, Zu-hua Gao, Stefano Forte, Thupten Tsering, Julia V Burnier, Goffredo Arena
Date: 2022-02-01 00:00:00
Tasks: Sensitivity, Specificity

Patient-derived extracellular vesicles (EVs) that contains a complex biological cargo is a valuable source of liquid biopsy diagnostics to aid in early detection, cancer screening, and precision nanotherapeutics. In this study, we predicted that coupling cancer patient blood-derived EVs to time-resolved spectroscopy and artificial intelligence (AI) could provide a robust cancer screening and follow-up tools. Methods: Fluorescence correlation spectroscopy (FCS) measurements were performed on 24 blood samples-derived EVs. Blood samples were obtained from 15 cancer patients (presenting 5 different types of cancers), and 9 healthy controls (including patients with benign lesions). The obtained FCS autocorrelation spectra were processed into power spectra using the Fast-Fourier Transform algorithm and subjected to various machine learning algorithms to distinguish cancer spectra from healthy control spectra. Results and Applications: The performance of AdaBoost Random Forest (RF) classifier, support vector machine, and multilayer perceptron, were tested on selected frequencies in the N=118 power spectra. The RF classifier exhibited a 90% classification accuracy and high sensitivity and specificity in distinguishing the FCS power spectra of cancer patients from those of healthy controls. Further, an image convolutional neural network (CNN), ResNet network, and a quantum CNN were assessed on the power spectral images as additional validation tools. All image-based CNNs exhibited a nearly equal classification performance with an accuracy of roughly 82% and reasonably high sensitivity and specificity scores. Our pilot study demonstrates that AI-algorithms coupled to time-resolved FCS power spectra can accurately and differentially classify the complex patient-derived EVs from different cancer samples of distinct tissue subtypes.
Safe Screening for Logistic Regression with $\ell_0$-$\ell_2$ Regularization
Authors: Anna Deza, Alper Atamturk
Date: 2022-02-01 00:00:00
Tasks: regression

In logistic regression, it is often desirable to utilize regularization to promote sparse solutions, particularly for problems with a large number of features compared to available labels. In this paper, we present screening rules that safely remove features from logistic regression with $\ell_0-\ell_2$ regularization before solving the problem. The proposed safe screening rules are based on lower bounds from the Fenchel dual of strong conic relaxations of the logistic regression problem. Numerical experiments with real and synthetic data suggest that a high percentage of the features can be effectively and safely removed apriori, leading to substantial speed-up in the computations.
Machine learning to assess relatedness: the advantage of using firm-level data
Authors: Giambattista Albora, Andrea Zaccaria
Date: 2022-02-01 00:00:00
Tasks: BIG-bench Machine Learning, Community Detection

The relatedness between a country or a firm and a product is a measure of the feasibility of that economic activity. As such, it is a driver for investments at a private and institutional level. Traditionally, relatedness is measured using networks derived by country-level co-occurrences of product pairs, that is counting how many countries export both. In this work, we compare networks and machine learning algorithms trained not only on country-level data, but also on firms, that is something not much studied due to the low availability of firm-level data. We quantitatively compare the different measures of relatedness, by using them to forecast the exports at the country and firm-level, assuming that more related products have a higher likelihood to be exported in the future. Our results show that relatedness is scale-dependent: the best assessments are obtained by using machine learning on the same typology of data one wants to predict. Moreover, we found that while relatedness measures based on country data are not suitable for firms, firm-level data are very informative also for the development of countries. In this sense, models built on firm data provide a better assessment of relatedness. We also discuss the effect of using parameter optimization and community detection algorithms to identify clusters of related companies and products, finding that a partition into a higher number of blocks decreases the computational time while maintaining a prediction performance well above the network-based benchmarks.
Approximation of Images via Generalized Higher Order Singular Value Decomposition over Finite-dimensional Commutative Semisimple Algebra
Authors: Liang Liao, Sen Lin, Lun Li, Xiuwei Zhang, Song Zhao, Yan Wang, Xinqiang Wang, Qi Gao, Jingyu Wang
Date: 2022-02-01 00:00:00

Low-rank approximation of images via singular value decomposition is well-received in the era of big data. However, singular value decomposition (SVD) is only for order-two data, i.e., matrices. It is necessary to flatten a higher order input into a matrix or break it into a series of order-two slices to tackle higher order data such as multispectral images and videos with the SVD. Higher order singular value decomposition (HOSVD) extends the SVD and can approximate higher order data using sums of a few rank-one components. We consider the problem of generalizing HOSVD over a finite dimensional commutative algebra. This algebra, referred to as a t-algebra, generalizes the field of complex numbers. The elements of the algebra, called t-scalars, are fix-sized arrays of complex numbers. One can generalize matrices and tensors over t-scalars and then extend many canonical matrix and tensor algorithms, including HOSVD, to obtain higher-performance versions. The generalization of HOSVD is called THOSVD. Its performance of approximating multi-way data can be further improved by an alternating algorithm. THOSVD also unifies a wide range of principal component analysis algorithms. To exploit the potential of generalized algorithms using t-scalars for approximating images, we use a pixel neighborhood strategy to convert each pixel to "deeper-order" t-scalar. Experiments on publicly available images show that the generalized algorithm over t-scalars, namely THOSVD, compares favorably with its canonical counterparts.
Improving Parametric Neural Networks for High-Energy Physics (and Beyond)
Authors: Luca Anzalone, Tommaso Diotalevi, Daniele Bonacorsi
Date: 2022-02-01 00:00:00
Tasks: Vocal Bursts Intensity Prediction

Signal-background classification is a central problem in High-Energy Physics (HEP), that plays a major role for the discovery of new fundamental particles. A recent method -- the Parametric Neural Network (pNN) -- leverages multiple signal mass hypotheses as an additional input feature to effectively replace a whole set of individual classifiers, each providing (in principle) the best response for the corresponding mass hypothesis. In this work we aim at deepening the understanding of pNNs in light of real-world usage. We discovered several peculiarities of parametric networks, providing intuition, metrics, and guidelines to them. We further propose an alternative parametrization scheme, resulting in a new parametrized neural network architecture: the AffinePNN; along with many other generally applicable improvements, like the balanced training procedure. Finally, we extensively and empirically evaluate our models on the HEPMASS dataset, along its imbalanced version (called HEPMASS-IMB) we provide here for the first time, to further validate our approach. Provided results are in terms of the impact of the proposed design decisions, classification performance, and interpolation capability, as well.
Dimensionality Reduction Meets Message Passing for Graph Node Embeddings
Authors: Krzysztof Sadowski, Michał Szarmach, Eddie Mattia
Date: 2022-02-01 00:00:00
Tasks: Dimensionality Reduction, Node Classification, Node Property Prediction

Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they can struggle to learn long-range dependencies in the data due to over-smoothing and over-squashing tendencies. To alleviate this challenge, we propose PCAPass, a method which combines Principal Component Analysis (PCA) and message passing for generating node embeddings in an unsupervised manner and leverages gradient boosted decision trees for classification tasks. We show empirically that this approach provides competitive performance compared to popular GNNs on node classification benchmarks, while gathering information from longer distance neighborhoods. Our research demonstrates that applying dimensionality reduction with message passing and skip connections is a promising mechanism for aggregating long-range dependencies in graph structured data.
Negativity Spreads Faster: A Large-Scale Multilingual Twitter Analysis on the Role of Sentiment in Political Communication
Authors: Dimosthenis Antypas, Alun Preece, Jose Camacho-Collados
Date: 2022-02-01 00:00:00
Tasks: Sentiment Analysis

Social media has become extremely influential when it comes to policy making in modern societies, especially in the western world, where platforms such as Twitter allow users to follow politicians, thus making citizens more involved in political discussion. In the same vein, politicians use Twitter to express their opinions, debate among others on current topics and promote their political agendas aiming to influence voter behaviour. In this paper, we attempt to analyse tweets of politicians from three European countries and explore the virality of their tweets. Previous studies have shown that tweets conveying negative sentiment are likely to be retweeted more frequently. By utilising state-of-the-art pre-trained language models, we performed sentiment analysis on hundreds of thousands of tweets collected from members of parliament in Greece, Spain and the United Kingdom, including devolved administrations. We achieved this by systematically exploring and analysing the differences between influential and less popular tweets. Our analysis indicates that politicians' negatively charged tweets spread more widely, especially in more recent times, and highlights interesting differences between political parties as well as between politicians and the general population.
Is the Performance of My Deep Network Too Good to Be True? A Direct Approach to Estimating the Bayes Error in Binary Classification
Authors: Takashi Ishida, Ikko Yamane, Nontawat Charoenphakdee, Gang Niu, Masashi Sugiyama
Date: 2022-02-01 00:00:00
Tasks: Articles, Binary Classification

There is a fundamental limitation in the prediction performance that a machine learning model can achieve due to the inevitable uncertainty of the prediction target. In classification problems, this can be characterized by the Bayes error, which is the best achievable error with any classifier. The Bayes error can be used as a criterion to evaluate classifiers with state-of-the-art performance and can be used to detect test set overfitting. We propose a simple and direct Bayes error estimator, where we just take the mean of the labels that show \emph{uncertainty} of the class assignments. Our flexible approach enables us to perform Bayes error estimation even for weakly supervised data. In contrast to others, our method is model-free and even instance-free. Moreover, it has no hyperparameters and gives a more accurate estimate of the Bayes error than several baselines empirically. Experiments using our method suggest that recently proposed deep networks such as the Vision Transformer may have reached, or is about to reach, the Bayes error for benchmark datasets. Finally, we discuss how we can study the inherent difficulty of the acceptance/rejection decision for scientific articles, by estimating the Bayes error of the ICLR papers from 2017 to 2023.
Right for the Right Latent Factors: Debiasing Generative Models via Disentanglement
Authors: Xiaoting Shao, Karl Stelzner, Kristian Kersting
Date: 2022-02-01 00:00:00
Tasks: BIG-bench Machine Learning, Disentanglement

A key assumption of most statistical machine learning methods is that they have access to independent samples from the distribution of data they encounter at test time. As such, these methods often perform poorly in the face of biased data, which breaks this assumption. In particular, machine learning models have been shown to exhibit Clever-Hans-like behaviour, meaning that spurious correlations in the training set are inadvertently learnt. A number of works have been proposed to revise deep classifiers to learn the right correlations. However, generative models have been overlooked so far. We observe that generative models are also prone to Clever-Hans-like behaviour. To counteract this issue, we propose to debias generative models by disentangling their internal representations, which is achieved via human feedback. Our experiments show that this is effective at removing bias even when human feedback covers only a small fraction of the desired distribution. In addition, we achieve strong disentanglement results in a quantitative comparison with recent methods.
Machine-learning-enhanced quantum sensors for accurate magnetic field imaging
Authors: Moeta Tsukamoto, Shuji Ito, Kensuke Ogawa, Yuto Ashida, Kento Sasaki, Kensuke Kobayashi
Date: 2022-02-01 00:00:00
Tasks: BIG-bench Machine Learning

Local detection of magnetic fields is crucial for characterizing nano- and micro-materials and has been implemented using various scanning techniques or even diamond quantum sensors. Diamond nanoparticles (nanodiamonds) offer an attractive opportunity to chieve high spatial resolution because they can easily be close to the target within a few 10 nm simply by attaching them to its surface. A physical model for such a randomly oriented nanodiamond ensemble (NDE) is available, but the complexity of actual experimental conditions still limits the accuracy of deducing magnetic fields. Here, we demonstrate magnetic field imaging with high accuracy of 1.8 $\mu$T combining NDE and machine learning without any physical models. We also discover the field direction dependence of the NDE signal, suggesting the potential application for vector magnetometry and improvement of the existing model. Our method further enriches the performance of NDE to achieve the accuracy to visualize mesoscopic current and magnetism in atomic-layer materials and to expand the applicability in arbitrarily shaped materials, including living organisms. This achievement will bridge machine learning and quantum sensing for accurate measurements.