pwc-archive/papers-with-abstracts huggingface dataset:
Biased Models Have Biased Explanations
Authors: Aditya Jain, Manish Ravula, Joydeep Ghosh
Date: 2020-12-20 00:00:00
Tasks: Attribute, BIG-bench Machine Learning, Fairness

We study fairness in Machine Learning (FairML) through the lens of attribute-based explanations generated for machine learning models. Our hypothesis is: Biased Models have Biased Explanations. To establish that, we first translate existing statistical notions of group fairness and define these notions in terms of explanations given by the model. Then, we propose a novel way of detecting (un)fairness for any black box model. We further look at post-processing techniques for fairness and reason how explanations can be used to make a bias mitigation technique more individually fair. We also introduce a novel post-processing mitigation technique which increases individual fairness in recourse while maintaining group level fairness.
Post-hoc Uncertainty Calibration for Domain Drift Scenarios
Authors: Christian Tomani, Sebastian Gruber, Muhammed Ebrar Erdem, Daniel Cremers, Florian Buettner
Date: 2020-12-20 00:00:00
Proceeding: CVPR 2021 1

We address the problem of uncertainty calibration. While standard deep neural networks typically yield uncalibrated predictions, calibrated confidence scores that are representative of the true likelihood of a prediction can be achieved using post-hoc calibration methods. However, to date the focus of these approaches has been on in-domain calibration. Our contribution is two-fold. First, we show that existing post-hoc calibration methods yield highly over-confident predictions under domain shift. Second, we introduce a simple strategy where perturbations are applied to samples in the validation set before performing the post-hoc calibration step. In extensive experiments, we demonstrate that this perturbation step results in substantially better calibration under domain shift on a wide range of architectures and modelling tasks.
Voting of predictive models for clinical outcomes: consensus of algorithms for the early prediction of sepsis from clinical data and an analysis of the PhysioNet/Computing in Cardiology Challenge 2019
Authors: Matthew A. Reyna, Gari D. Clifford
Date: 2020-12-20 00:00:00

Although there has been significant research in boosting of weak learners, there has been little work in the field of boosting from strong learners. This latter paradigm is a form of weighted voting with learned weights. In this work, we consider the problem of constructing an ensemble algorithm from 70 individual algorithms for the early prediction of sepsis from clinical data. We find that this ensemble algorithm outperforms separate algorithms, especially on a hidden test set on which most algorithms failed to generalize.
Bayesian Crowdsourcing with Constraints
Authors: Panagiotis A. Traganitis, Georgios B. Giannakis
Date: 2020-12-20 00:00:00
Tasks: Variational Inference

Crowdsourcing has emerged as a powerful paradigm for efficiently labeling large datasets and performing various learning tasks, by leveraging crowds of human annotators. When additional information is available about the data, semi-supervised crowdsourcing approaches that enhance the aggregation of labels from human annotators are well motivated. This work deals with semi-supervised crowdsourced classification, under two regimes of semi-supervision: a) label constraints, that provide ground-truth labels for a subset of data; and b) potentially easier to obtain instance-level constraints, that indicate relationships between pairs of data. Bayesian algorithms based on variational inference are developed for each regime, and their quantifiably improved performance, compared to unsupervised crowdsourcing, is analytically and empirically validated on several crowdsourcing datasets.
A Bayesian methodology for localising acoustic emission sources in complex structures
Authors: Matthew R. Jones, Tim J. Rogers, Keith Worden, Elizabeth J. Cross
Date: 2020-12-21 00:00:00
Tasks: Structural Health Monitoring

In the field of structural health monitoring (SHM), the acquisition of acoustic emissions to localise damage sources has emerged as a popular approach. Despite recent advances, the task of locating damage within composite materials and structures that contain non-trivial geometrical features, still poses a significant challenge. Within this paper, a Bayesian source localisation strategy that is robust to these complexities is presented. Under this new framework, a Gaussian process is first used to learn the relationship between source locations and the corresponding difference-in-time-of-arrival values for a number of sensor pairings. As an acoustic emission event with an unknown origin is observed, a mapping is then generated that quantifies the likelihood of the emission location across the surface of the structure. The new probabilistic mapping offers multiple benefits, leading to a localisation strategy that is more informative than deterministic predictions or single-point estimates with an associated confidence bound. The performance of the approach is investigated on a structure with numerous complex geometrical features and demonstrates a favourable performance in comparison to other similar localisation methods.
Fairness, Welfare, and Equity in Personalized Pricing
Authors: Nathan Kallus, Angela Zhou
Date: 2020-12-21 00:00:00
Tasks: Fairness

We study the interplay of fairness, welfare, and equity considerations in personalized pricing based on customer features. Sellers are increasingly able to conduct price personalization based on predictive modeling of demand conditional on covariates: setting customized interest rates, targeted discounts of consumer goods, and personalized subsidies of scarce resources with positive externalities like vaccines and bed nets. These different application areas may lead to different concerns around fairness, welfare, and equity on different objectives: price burdens on consumers, price envy, firm revenue, access to a good, equal access, and distributional consequences when the good in question further impacts downstream outcomes of interest. We conduct a comprehensive literature review in order to disentangle these different normative considerations and propose a taxonomy of different objectives with mathematical definitions. We focus on observational metrics that do not assume access to an underlying valuation distribution which is either unobserved due to binary feedback or ill-defined due to overriding behavioral concerns regarding interpreting revealed preferences. In the setting of personalized pricing for the provision of goods with positive benefits, we discuss how price optimization may provide unambiguous benefit by achieving a "triple bottom line": personalized pricing enables expanding access, which in turn may lead to gains in welfare due to heterogeneous utility, and improve revenue or budget utilization. We empirically demonstrate the potential benefits of personalized pricing in two settings: pricing subsidies for an elective vaccine, and the effects of personalized interest rates on downstream outcomes in microcredit.
On Relating 'Why?' and 'Why Not?' Explanations
Authors: Alexey Ignatiev, Nina Narodytska, Nicholas Asher, Joao Marques-Silva
Date: 2020-12-21 00:00:00

Explanations of Machine Learning (ML) models often address a 'Why?' question. Such explanations can be related with selecting feature-value pairs which are sufficient for the prediction. Recent work has investigated explanations that address a 'Why Not?' question, i.e. finding a change of feature values that guarantee a change of prediction. Given their goals, these two forms of explaining predictions of ML models appear to be mostly unrelated. However, this paper demonstrates otherwise, and establishes a rigorous formal relationship between 'Why?' and 'Why Not?' explanations. Concretely, the paper proves that, for any given instance, 'Why?' explanations are minimal hitting sets of 'Why Not?' explanations and vice-versa. Furthermore, the paper devises novel algorithms for extracting and enumerating both forms of explanations.
Regularization in network optimization via trimmed stochastic gradient descent with noisy label
Authors: Kensuke Nakamura, Bong-Soo Sohn, Kyoung-Jae Won, Byung-Woo Hong
Date: 2020-12-21 00:00:00

Regularization is essential for avoiding over-fitting to training data in network optimization, leading to better generalization of the trained networks. The label noise provides a strong implicit regularization by replacing the target ground truth labels of training examples by uniform random labels. However, it can cause undesirable misleading gradients due to the large loss associated with incorrect labels. We propose a first-order optimization method (Label-Noised Trim-SGD) that uses the label noise with the example trimming in order to remove the outliers based on the loss. The proposed algorithm is simple yet enables us to impose a large label-noise and obtain a better regularization effect than the original methods. The quantitative analysis is performed by comparing the behavior of the label noise, the example trimming, and the proposed algorithm. We also present empirical results that demonstrate the effectiveness of our algorithm using the major benchmarks and the fundamental networks, where our method has successfully outperformed the state-of-the-art optimization methods.
A Note on Graph-Based Nearest Neighbor Search
Authors: Hongya Wang, Zhizheng Wang, Wei Wang, Yingyuan Xiao, Zeng Zhao, Kaixiang Yang
Date: 2020-12-21 00:00:00
Tasks: Clustering

Nearest neighbor search has found numerous applications in machine learning, data mining and massive data processing systems. The past few years have witnessed the popularity of the graph-based nearest neighbor search paradigm because of its superiority over the space-partitioning algorithms. While a lot of empirical studies demonstrate the efficiency of graph-based algorithms, not much attention has been paid to a more fundamental question: why graph-based algorithms work so well in practice? And which data property affects the efficiency and how? In this paper, we try to answer these questions. Our insight is that "the probability that the neighbors of a point o tends to be neighbors in the KNN graph" is a crucial data property for query efficiency. For a given dataset, such a property can be qualitatively measured by clustering coefficient of the KNN graph. To show how clustering coefficient affects the performance, we identify that, instead of the global connectivity, the local connectivity around some given query q has more direct impact on recall. Specifically, we observed that high clustering coefficient makes most of the k nearest neighbors of q sit in a maximum strongly connected component (SCC) in the graph. From the algorithmic point of view, we show that the search procedure is actually composed of two phases - the one outside the maximum SCC and the other one in it, which is different from the widely accepted single or multiple paths search models. We proved that the commonly used graph-based search algorithm is guaranteed to traverse the maximum SCC once visiting any point in it. Our analysis reveals that high clustering coefficient leads to large size of the maximum SCC, and thus provides good answer quality with the help of the two-phase search procedure. Extensive empirical results over a comprehensive collection of datasets validate our findings.
LQF: Linear Quadratic Fine-Tuning
Authors: Alessandro Achille, Aditya Golatkar, Avinash Ravichandran, Marzia Polito, Stefano Soatto
Date: 2020-12-21 00:00:00
Proceeding: CVPR 2021 1
Tasks: image-classification, Image Classification

Classifiers that are linear in their parameters, and trained by optimizing a convex loss function, have predictable behavior with respect to changes in the training data, initial conditions, and optimization. Such desirable properties are absent in deep neural networks (DNNs), typically trained by non-linear fine-tuning of a pre-trained model. Previous attempts to linearize DNNs have led to interesting theoretical insights, but have not impacted the practice due to the substantial performance gap compared to standard non-linear optimization. We present the first method for linearizing a pre-trained model that achieves comparable performance to non-linear fine-tuning on most of real-world image classification tasks tested, thus enjoying the interpretability of linear models without incurring punishing losses in performance. LQF consists of simple modifications to the architecture, loss function and optimization typically used for classification: Leaky-ReLU instead of ReLU, mean squared loss instead of cross-entropy, and pre-conditioning using Kronecker factorization. None of these changes in isolation is sufficient to approach the performance of non-linear fine-tuning. When used in combination, they allow us to reach comparable performance, and even superior in the low-data regime, while enjoying the simplicity, robustness and interpretability of linear-quadratic optimization.
Hop-Hop Relation-aware Graph Neural Networks
Authors: Li Zhang, Yan Ge, Haiping Lu
Date: 2020-12-21 00:00:00
Tasks: Graph Embedding, Graph Neural Network, Graph Representation Learning, Knowledge Graph Embedding, Relation, Representation Learning

Graph Neural Networks (GNNs) are widely used in graph representation learning. However, most GNN methods are designed for either homogeneous or heterogeneous graphs. In this paper, we propose a new model, Hop-Hop Relation-aware Graph Neural Network (HHR-GNN), to unify representation learning for these two types of graphs. HHR-GNN learns a personalized receptive field for each node by leveraging knowledge graph embedding to learn relation scores between the central node's representations at different hops. In neighborhood aggregation, our model simultaneously allows for hop-aware projection and aggregation. This mechanism enables the central node to learn a hop-wise neighborhood mixing that can be applied to both homogeneous and heterogeneous graphs. Experimental results on five benchmarks show the competitive performance of our model compared to state-of-the-art GNNs, e.g., up to 13K faster in terms of time cost per training epoch on large heterogeneous graphs.
Learn molecular representations from large-scale unlabeled molecules for drug discovery
Authors: Pengyong Li, Jun Wang, Yixuan Qiao, Hao Chen, Yihuan Yu, Xiaojun Yao, Peng Gao, Guotong Xie, Sen Song
Date: 2020-12-21 00:00:00
Tasks: Drug Discovery, Graph Neural Network

How to produce expressive molecular representations is a fundamental challenge in AI-driven drug discovery. Graph neural network (GNN) has emerged as a powerful technique for modeling molecular data. However, previous supervised approaches usually suffer from the scarcity of labeled data and have poor generalization capability. Here, we proposed a novel Molecular Pre-training Graph-based deep learning framework, named MPG, that leans molecular representations from large-scale unlabeled molecules. In MPG, we proposed a powerful MolGNet model and an effective self-supervised strategy for pre-training the model at both the node and graph-level. After pre-training on 11 million unlabeled molecules, we revealed that MolGNet can capture valuable chemistry insights to produce interpretable representation. The pre-trained MolGNet can be fine-tuned with just one additional output layer to create state-of-the-art models for a wide range of drug discovery tasks, including molecular properties prediction, drug-drug interaction, and drug-target interaction, involving 13 benchmark datasets. Our work demonstrates that MPG is promising to become a novel approach in the drug discovery pipeline.
Personalized fall detection monitoring system based on learning from the user movements
Authors: Pranesh Vallabh, Nazanin Malekian, Reza Malekian, Ting-Mei Li
Date: 2020-12-21 00:00:00
Tasks: feature selection

Personalized fall detection system is shown to provide added and more benefits compare to the current fall detection system. The personalized model can also be applied to anything where one class of data is hard to gather. The results show that adapting to the user needs, improve the overall accuracy of the system. Future work includes detection of the smartphone on the user so that the user can place the system anywhere on the body and make sure it detects. Even though the accuracy is not 100% the proof of concept of personalization can be used to achieve greater accuracy. The concept of personalization used in this paper can also be extended to other research in the medical field or where data is hard to come by for a particular class. More research into the feature extraction and feature selection module should be investigated. For the feature selection module, more research into selecting features based on one class data.
On Success and Simplicity: A Second Look at Transferable Targeted Attacks
Authors: Zhengyu Zhao, Zhuoran Liu, Martha Larson
Date: 2020-12-21 00:00:00
Proceeding: NeurIPS 2021 12

Achieving transferability of targeted attacks is reputed to be remarkably difficult. Currently, state-of-the-art approaches are resource-intensive because they necessitate training model(s) for each target class with additional data. In our investigation, we find, however, that simple transferable attacks which require neither additional data nor model training can achieve surprisingly high targeted transferability. This insight has been overlooked until now, mainly due to the widespread practice of unreasonably restricting attack optimization to a limited number of iterations. In particular, we, for the first time, identify that a simple logit loss can yield competitive results with the state of the arts. Our analysis spans a variety of transfer settings, especially including three new, realistic settings: an ensemble transfer setting with little model similarity, a worse-case setting with low-ranked target classes, and also a real-world attack against the Google Cloud Vision API. Results in these new settings demonstrate that the commonly adopted, easy settings cannot fully reveal the actual properties of different attacks and may cause misleading comparisons. We also show the usefulness of the simple logit loss for generating targeted universal adversarial perturbations in a data-free and training-free manner. Overall, the aim of our analysis is to inspire a more meaningful evaluation on targeted transferability. Code is available at https://github.com/ZhengyuZhao/Targeted-Tansfer
Deep Feature Space Trojan Attack of Neural Networks by Controlled Detoxification
Authors: Siyuan Cheng, Yingqi Liu, Shiqing Ma, Xiangyu Zhang
Date: 2020-12-21 00:00:00
Tasks: Adversarial Attack, Backdoor Attack

Trojan (backdoor) attack is a form of adversarial attack on deep neural networks where the attacker provides victims with a model trained/retrained on malicious data. The backdoor can be activated when a normal input is stamped with a certain pattern called trigger, causing misclassification. Many existing trojan attacks have their triggers being input space patches/objects (e.g., a polygon with solid color) or simple input transformations such as Instagram filters. These simple triggers are susceptible to recent backdoor detection algorithms. We propose a novel deep feature space trojan attack with five characteristics: effectiveness, stealthiness, controllability, robustness and reliance on deep features. We conduct extensive experiments on 9 image classifiers on various datasets including ImageNet to demonstrate these properties and show that our attack can evade state-of-the-art defense.
Alternating linear scheme in a Bayesian framework for low-rank tensor approximation
Authors: Clara Menzen, Manon Kok, Kim Batselier
Date: 2020-12-21 00:00:00
Tasks: Bayesian Inference, Tensor Decomposition, Uncertainty Quantification

Multiway data often naturally occurs in a tensorial format which can be approximately represented by a low-rank tensor decomposition. This is useful because complexity can be significantly reduced and the treatment of large-scale data sets can be facilitated. In this paper, we find a low-rank representation for a given tensor by solving a Bayesian inference problem. This is achieved by dividing the overall inference problem into sub-problems where we sequentially infer the posterior distribution of one tensor decomposition component at a time. This leads to a probabilistic interpretation of the well-known iterative algorithm alternating linear scheme (ALS). In this way, the consideration of measurement noise is enabled, as well as the incorporation of application-specific prior knowledge and the uncertainty quantification of the low-rank tensor estimate. To compute the low-rank tensor estimate from the posterior distributions of the tensor decomposition components, we present an algorithm that performs the unscented transform in tensor train format.
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning
Authors: Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alan Aspuru-Guzik
Date: 2020-12-17 00:00:00
Tasks: Efficient Exploration, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Computer-aided design of molecules has the potential to disrupt the field of drug and material discovery. Machine learning, and deep learning, in particular, have been topics where the field has been developing at a rapid pace. Reinforcement learning is a particularly promising approach since it allows for molecular design without prior knowledge. However, the search space is vast and efficient exploration is desirable when using reinforcement learning agents. In this study, we propose an algorithm to aid efficient exploration. The algorithm is inspired by a concept known in the literature as curiosity. We show on three benchmarks that a curious agent finds better performing molecules. This indicates an exciting new research direction for reinforcement learning agents that can explore the chemical space out of their own motivation. This has the potential to eventually lead to unexpected new molecules that no human has thought about so far.
Deep Learning-based Prediction of Key Performance Indicators for Electrical Machine
Authors: Vivek Parekh, Dominik Flore, Sebastian Schöps
Date: 2020-12-16 00:00:00

The design of an electrical machine can be quantified and evaluated by Key Performance Indicators (KPIs) such as maximum torque, critical field strength, costs of active parts, sound power, etc. Generally, cross-domain tool-chains are used to optimize all the KPIs from different domains (multi-objective optimization) by varying the given input parameters in the largest possible design space. This optimization process involves magneto-static finite element simulation to obtain these decisive KPIs. It makes the whole process a vehemently time-consuming computational task that counts on the availability of resources with the involvement of high computational cost. In this paper, a data-aided, deep learning-based meta-model is employed to predict the KPIs of an electrical machine quickly and with high accuracy to accelerate the full optimization process and reduce its computational costs. The focus is on analyzing various forms of input data that serve as a geometry representation of the machine. Namely, these are the cross-section image of the electrical machine that allows a very general description of the geometry relating to different topologies and the classical way with scalar parametrization of geometry. The impact of the resolution of the image is studied in detail. The results show a high prediction accuracy and proof that the validity of a deep learning-based meta-model to minimize the optimization time. The results also indicate that the prediction quality of an image-based approach can be made comparable to the classical way based on scalar parameters.