pwc-archive/papers-with-abstracts huggingface dataset:
Interpreting and Unifying Graph Neural Networks with An Optimization Framework
Authors: Meiqi Zhu, Xiao Wang, Chuan Shi, Houye Ji, Peng Cui
Date: 2021-01-28 00:00:00

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.
Exploiting the Hidden Tasks of GANs: Making Implicit Subproblems Explicit
Authors: Romann M. Weber
Date: 2021-01-28 00:00:00
Tasks: regression

We present an alternative perspective on the training of generative adversarial networks (GANs), showing that the training step for a GAN generator decomposes into two implicit subproblems. In the first, the discriminator provides new target data to the generator in the form of "inverse examples" produced by approximately inverting classifier labels. In the second, these examples are used as targets to update the generator via least-squares regression, regardless of the main loss specified to train the network. We experimentally validate our main theoretical result and demonstrate significant improvements over standard GAN training made possible by making these subproblems explicit.
Deep learning via LSTM models for COVID-19 infection forecasting in India
Authors: Rohitash Chandra, Ayush Jain, Divyanshu Singh Chauhan
Date: 2021-01-28 00:00:00
Tasks: Cultural Vocal Bursts Intensity Prediction, Decoder

The COVID-19 pandemic continues to have major impact to health and medical infrastructure, economy, and agriculture. Prominent computational and mathematical models have been unreliable due to the complexity of the spread of infections. Moreover, lack of data collection and reporting makes modelling attempts difficult and unreliable. Hence, we need to re-look at the situation with reliable data sources and innovative forecasting models. Deep learning models such as recurrent neural networks are well suited for modelling spatiotemporal sequences. In this paper, we apply recurrent neural networks such as long short term memory (LSTM), bidirectional LSTM, and encoder-decoder LSTM models for multi-step (short-term) COVID-19 infection forecasting. We select Indian states with COVID-19 hotpots and capture the first (2020) and second (2021) wave of infections and provide two months ahead forecast. Our model predicts that the likelihood of another wave of infections in October and November 2021 is low; however, the authorities need to be vigilant given emerging variants of the virus. The accuracy of the predictions motivate the application of the method in other countries and regions. Nevertheless, the challenges in modelling remain due to the reliability of data and difficulties in capturing factors such as population density, logistics, and social aspects such as culture and lifestyle.
Automatic design of novel potential 3CL$^{\text{pro}}$ and PL$^{\text{pro}}$ inhibitors
Authors: Timothy Atkinson, Saeed Saremi, Faustino Gomez, Jonathan Masci
Date: 2021-01-28 00:00:00

With the goal of designing novel inhibitors for SARS-CoV-1 and SARS-CoV-2, we propose the general molecule optimization framework, Molecular Neural Assay Search (MONAS), consisting of three components: a property predictor which identifies molecules with specific desirable properties, an energy model which approximates the statistical similarity of a given molecule to known training molecules, and a molecule search method. In this work, these components are instantiated with graph neural networks (GNNs), Deep Energy Estimator Networks (DEEN) and Monte Carlo tree search (MCTS), respectively. This implementation is used to identify 120K molecules (out of 40-million explored) which the GNN determined to be likely SARS-CoV-1 inhibitors, and, at the same time, are statistically close to the dataset used to train the GNN.
Self-supervised Cross-silo Federated Neural Architecture Search
Authors: Xinle Liang, Yang Liu, Jiahuan Luo, Yuanqin He, Tianjian Chen, Qiang Yang
Date: 2021-01-28 00:00:00
Tasks: Federated Learning, Neural Architecture Search, Vertical Federated Learning

Federated Learning (FL) provides both model performance and data privacy for machine learning tasks where samples or features are distributed among different parties. In the training process of FL, no party has a global view of data distributions or model architectures of other parties. Thus the manually-designed architectures may not be optimal. In the past, Neural Architecture Search (NAS) has been applied to FL to address this critical issue. However, existing Federated NAS approaches require prohibitive communication and computation effort, as well as the availability of high-quality labels. In this work, we present Self-supervised Vertical Federated Neural Architecture Search (SS-VFNAS) for automating FL where participants hold feature-partitioned data, a common cross-silo scenario called Vertical Federated Learning (VFL). In the proposed framework, each party first conducts NAS using self-supervised approach to find a local optimal architecture with its own data. Then, parties collaboratively improve the local optimal architecture in a VFL framework with supervision. We demonstrate experimentally that our approach has superior performance, communication efficiency and privacy compared to Federated NAS and is capable of generating high-performance and highly-transferable heterogeneous architectures even with insufficient overlapping samples, providing automation for those parties without deep learning expertise.
A Machine Learning Challenge for Prognostic Modelling in Head and Neck Cancer Using Multi-modal Data
Authors: Michal Kazmierski, Mattea Welch, Sejin Kim, Chris McIntosh, Princess Margaret Head, Neck Cancer Group, Katrina Rey-McIntyre, Shao Hui Huang, Tirth Patel, Tony Tadic, Michael Milosevic, Fei-Fei Liu, Andrew Hope, Scott Bratman, Benjamin Haibe-Kains
Date: 2021-01-28 00:00:00
Tasks: BIG-bench Machine Learning, Prognosis, Survival Prediction

Accurate prognosis for an individual patient is a key component of precision oncology. Recent advances in machine learning have enabled the development of models using a wider range of data, including imaging. Radiomics aims to extract quantitative predictive and prognostic biomarkers from routine medical imaging, but evidence for computed tomography radiomics for prognosis remains inconclusive. We have conducted an institutional machine learning challenge to develop an accurate model for overall survival prediction in head and neck cancer using clinical data etxracted from electronic medical records and pre-treatment radiological images, as well as to evaluate the true added benefit of radiomics for head and neck cancer prognosis. Using a large, retrospective dataset of 2,552 patients and a rigorous evaluation framework, we compared 12 different submissions using imaging and clinical data, separately or in combination. The winning approach used non-linear, multitask learning on clinical data and tumour volume, achieving high prognostic accuracy for 2-year and lifetime survival prediction and outperforming models relying on clinical data only, engineered radiomics and deep learning. Combining all submissions in an ensemble model resulted in improved accuracy, with the highest gain from a image-based deep learning model. Our results show the potential of machine learning and simple, informative prognostic factors in combination with large datasets as a tool to guide personalized cancer care.
PSpan:Mining Frequent Subnets of Petri Nets
Authors: Ruqian Lu, Shuhan Zhang
Date: 2021-01-28 00:00:00
Tasks: Graph Mining

This paper proposes for the first time an algorithm PSpan for mining frequent complete subnets from a set of Petri nets. We introduced the concept of complete subnets and the net graph representation. PSpan transforms Petri nets in net graphs and performs sub-net graph mining on them, then transforms the results back to frequent subnets. PSpan follows the pattern growth approach and has similar complexity like gSpan in graph mining. Experiments have been done to confirm PSpan's reliability and complexity. Besides C/E nets, it applies also to a set of other Petri net subclasses.
Machine learning for cloud resources management -- An overview
Authors: V. N. Tsakalidou, P. Mitsou, G. A. Papakostas
Date: 2021-01-28 00:00:00
Tasks: BIG-bench Machine Learning, Management

Nowadays, an important topic that is considered a lot is how to integrate Machine Learning(ML) to cloud resources management. In this study, our goal is to explore the most important cloud resources management issues that have been combined with ML and which present many promising results. To accomplish this, we used chronological charts based on some keywords that we considered important and tried to answer the question: is ML suitable for resources management problems in the cloud? Furthermore, a short discussion takes place on the data that are available and the open challenges on it. A big collection of researches is used to make sensible comparisons between the ML techniques that are used in the different kinds of cloud resources management fields and we propose the most suitable ML model for each field. 1
Acting in Delayed Environments with Non-Stationary Markov Policies
Authors: Esther Derman, Gal Dalal, Shie Mannor
Date: 2021-01-28 00:00:00
Proceeding: ICLR 2021 1
Tasks: Cloud Computing, Q-Learning

The standard Markov Decision Process (MDP) formulation hinges on the assumption that an action is executed immediately after it was chosen. However, assuming it is often unrealistic and can lead to catastrophic failures in applications such as robotic manipulation, cloud computing, and finance. We introduce a framework for learning and planning in MDPs where the decision-maker commits actions that are executed with a delay of $m$ steps. The brute-force state augmentation baseline where the state is concatenated to the last $m$ committed actions suffers from an exponential complexity in $m$, as we show for policy iteration. We then prove that with execution delay, deterministic Markov policies in the original state-space are sufficient for attaining maximal reward, but need to be non-stationary. As for stationary Markov policies, we show they are sub-optimal in general. Consequently, we devise a non-stationary Q-learning style model-based algorithm that solves delayed execution tasks without resorting to state-augmentation. Experiments on tabular, physical, and Atari domains reveal that it converges quickly to high performance even for substantial delays, while standard approaches that either ignore the delay or rely on state-augmentation struggle or fail due to divergence. The code is available at github.com/galdl/rl_delay_basic and github.com/galdl/rl_delay_atari.
Copula-based conformal prediction for Multi-Target Regression
Authors: Soundouss Messoudi, Sébastien Destercke, Sylvain Rousseau
Date: 2021-01-28 00:00:00
Tasks: Conformal Prediction, Multi-target regression, Multi-Task Learning, Prediction, regression, valid

There are relatively few works dealing with conformal prediction for multi-task learning issues, and this is particularly true for multi-target regression. This paper focuses on the problem of providing valid (i.e., frequency calibrated) multi-variate predictions. To do so, we propose to use copula functions applied to deep neural networks for inductive conformal prediction. We show that the proposed method ensures efficiency and validity for multi-target regression problems on various data sets.
A Fully Rigorous Proof of the Derivation of Xavier and He's Initialization for Deep ReLU Networks
Authors: Quynh Nguyen
Date: 2021-01-21 00:00:00

A fully rigorous proof of the derivation of Xavier/He's initialization for ReLU nets is given.
BENDR: using transformers and a contrastive self-supervised learning task to learn from massive amounts of EEG data
Authors: Demetres Kostas, Stephane Aroca-Ouellette, Frank Rudzicz
Date: 2021-01-28 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), Brain Computer Interface, EEG, Electroencephalogram (EEG), General Classification, Language Modelling, Self-Supervised Learning, speech-recognition, Speech Recognition

Deep neural networks (DNNs) used for brain-computer-interface (BCI) classification are commonly expected to learn general features when trained across a variety of contexts, such that these features could be fine-tuned to specific contexts. While some success is found in such an approach, we suggest that this interpretation is limited and an alternative would better leverage the newly (publicly) available massive EEG datasets. We consider how to adapt techniques and architectures used for language modelling (LM), that appear capable of ingesting awesome amounts of data, towards the development of encephalography modelling (EM) with DNNs in the same vein. We specifically adapt an approach effectively used for automatic speech recognition, which similarly (to LMs) uses a self-supervised training objective to learn compressed representations of raw data signals. After adaptation to EEG, we find that a single pre-trained model is capable of modelling completely novel raw EEG sequences recorded with differing hardware, and different subjects performing different tasks. Furthermore, both the internal representations of this model and the entire architecture can be fine-tuned to a variety of downstream BCI and EEG classification tasks, outperforming prior work in more task-specific (sleep stage classification) self-supervision.
Autoregressive Denoising Diffusion Models for Multivariate Probabilistic Time Series Forecasting
Authors: Kashif Rasul, Calvin Seward, Ingmar Schuster, Roland Vollgraf
Date: 2021-01-28 00:00:00
Tasks: Multivariate Time Series Forecasting, Probabilistic Time Series Forecasting, Time Series, Time Series Analysis, Time Series Forecasting

In this work, we propose \texttt{TimeGrad}, an autoregressive model for multivariate probabilistic time series forecasting which samples from the data distribution at each time step by estimating its gradient. To this end, we use diffusion probabilistic models, a class of latent variable models closely connected to score matching and energy-based methods. Our model learns gradients by optimizing a variational bound on the data likelihood and at inference time converts white noise into a sample of the distribution of interest through a Markov chain using Langevin sampling. We demonstrate experimentally that the proposed autoregressive denoising diffusion model is the new state-of-the-art multivariate probabilistic forecasting method on real-world data sets with thousands of correlated dimensions. We hope that this method is a useful tool for practitioners and lays the foundation for future research in this area.
Generalising via Meta-Examples for Continual Learning in the Wild
Authors: Alessia Bertugli, Stefano Vincenzi, Simone Calderara, Andrea Passerini
Date: 2021-01-28 00:00:00
Tasks: Continual Learning, Few-Shot Learning, Meta-Learning

Future deep learning systems call for techniques that can deal with the evolving nature of temporal data and scarcity of annotations when new problems occur. As a step towards this goal, we present FUSION (Few-shot UnSupervIsed cONtinual learning), a learning strategy that enables a neural network to learn quickly and continually on streams of unlabelled data and unbalanced tasks. The objective is to maximise the knowledge extracted from the unlabelled data stream (unsupervised), favor the forward transfer of previously learnt tasks and features (continual) and exploit as much as possible the supervised information when available (few-shot). The core of FUSION is MEML - Meta-Example Meta-Learning - that consolidates a meta-representation through the use of a self-attention mechanism during a single inner loop in the meta-optimisation stage. To further enhance the capability of MEML to generalise from few data, we extend it by creating various augmented surrogate tasks and by optimising over the hardest. An extensive experimental evaluation on public computer vision benchmarks shows that FUSION outperforms existing state-of-the-art solutions both in the few-shot and continual learning experimental settings.
Learning Structural Edits via Incremental Tree Transformations
Authors: Ziyu Yao, Frank F. Xu, Pengcheng Yin, Huan Sun, Graham Neubig
Date: 2021-01-28 00:00:00
Proceeding: ICLR 2021 1
Tasks: Imitation Learning

While most neural generative models generate outputs in a single pass, the human creative process is usually one of iterative building and refinement. Recent work has proposed models of editing processes, but these mostly focus on editing sequential data and/or only model a single editing pass. In this paper, we present a generic model for incremental editing of structured data (i.e., "structural edits"). Particularly, we focus on tree-structured data, taking abstract syntax trees of computer programs as our canonical example. Our editor learns to iteratively generate tree edits (e.g., deleting or adding a subtree) and applies them to the partially edited data, thereby the entire editing process can be formulated as consecutive, incremental tree transformations. To show the unique benefits of modeling tree edits directly, we further propose a novel edit encoder for learning to represent edits, as well as an imitation learning method that allows the editor to be more robust. We evaluate our proposed editor on two source code edit datasets, where results show that, with the proposed edit encoder, our editor significantly improves accuracy over previous approaches that generate the edited program directly in one pass. Finally, we demonstrate that training our editor to imitate experts and correct its mistakes dynamically can further improve its performance.
Adversarial Machine Learning Attacks on Condition-Based Maintenance Capabilities
Authors: Hamidreza Habibollahi Najaf Abadi
Date: 2021-01-28 00:00:00
Tasks: BIG-bench Machine Learning

Condition-based maintenance (CBM) strategies exploit machine learning models to assess the health status of systems based on the collected data from the physical environment, while machine learning models are vulnerable to adversarial attacks. A malicious adversary can manipulate the collected data to deceive the machine learning model and affect the CBM system's performance. Adversarial machine learning techniques introduced in the computer vision domain can be used to make stealthy attacks on CBM systems by adding perturbation to data to confuse trained models. The stealthy nature causes difficulty and delay in detection of the attacks. In this paper, adversarial machine learning in the domain of CBM is introduced. A case study shows how adversarial machine learning can be used to attack CBM capabilities. Adversarial samples are crafted using the Fast Gradient Sign method, and the performance of a CBM system under attack is investigated. The obtained results reveal that CBM systems are vulnerable to adversarial machine learning attacks and defense strategies need to be considered.
An Analysis Of Protected Health Information Leakage In Deep-Learning Based De-Identification Algorithms
Authors: Salman Seyedi, Li Xiong, Shamim Nemati, Gari D. Clifford
Date: 2021-01-28 00:00:00
Tasks: De-identification, Inference Attack, Membership Inference Attack

The increasing complexity of algorithms for analyzing medical data, including de-identification tasks, raises the possibility that complex algorithms are learning not just the general representation of the problem, but specifics of given individuals within the data. Modern legal frameworks specifically prohibit the intentional or accidental distribution of patient data, but have not addressed this potential avenue for leakage of such protected health information. Modern deep learning algorithms have the highest potential of such leakage due to complexity of the models. Recent research in the field has highlighted such issues in non-medical data, but all analysis is likely to be data and algorithm specific. We, therefore, chose to analyze a state-of-the-art free-text de-identification algorithm based on LSTM (Long Short-Term Memory) and its potential in encoding any individual in the training set. Using the i2b2 Challenge Data, we trained, then analyzed the model to assess whether the output of the LSTM, before the compression layer of the classifier, could be used to estimate the membership of the training data. Furthermore, we used different attacks including membership inference attack method to attack the model. Results indicate that the attacks could not identify whether members of the training data were distinguishable from non-members based on the model output. This indicates that the model does not provide any strong evidence into the identification of the individuals in the training data set and there is not yet empirical evidence it is unsafe to distribute the model for general use.
Increasing the Confidence of Deep Neural Networks by Coverage Analysis
Authors: Giulio Rossolini, Alessandro Biondi, Giorgio Buttazzo
Date: 2021-01-28 00:00:00

The great performance of machine learning algorithms and deep neural networks in several perception and control tasks is pushing the industry to adopt such technologies in safety-critical applications, as autonomous robots and self-driving vehicles. At present, however, several issues need to be solved to make deep learning methods more trustworthy, predictable, safe, and secure against adversarial attacks. Although several methods have been proposed to improve the trustworthiness of deep neural networks, most of them are tailored for specific classes of adversarial examples, hence failing to detect other corner cases or unsafe inputs that heavily deviate from the training samples. This paper presents a lightweight monitoring architecture based on coverage paradigms to enhance the model robustness against different unsafe inputs. In particular, four coverage analysis methods are proposed and tested in the architecture for evaluating multiple detection logics. Experimental results show that the proposed approach is effective in detecting both powerful adversarial examples and out-of-distribution inputs, introducing limited extra-execution time and memory requirements.