pwc-archive/papers-with-abstracts huggingface dataset:
Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates
Authors: Muhammad R. Hasyim, Clay H. Batton, Kranthi K. Mandadapu
Date: 2021-07-28 00:00:00

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory (TPT), recent work [1] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. In this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or the finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.
The Reasonable Crowd: Towards evidence-based and interpretable models of driving behavior
Authors: Bassam Helou, Aditya Dusi, Anne Collin, Noushin Mehdipour, Zhiliang Chen, Cristhian Lizarazo, Calin Belta, Tichakorn Wongpiromsarn, Radboud Duintjer Tebbens, Oscar Beijbom
Date: 2021-07-28 00:00:00
Tasks: Autonomous Vehicles, Interpretable Machine Learning

Autonomous vehicles must balance a complex set of objectives. There is no consensus on how they should do so, nor on a model for specifying a desired driving behavior. We created a dataset to help address some of these questions in a limited operating domain. The data consists of 92 traffic scenarios, with multiple ways of traversing each scenario. Multiple annotators expressed their preference between pairs of scenario traversals. We used the data to compare an instance of a rulebook, carefully hand-crafted independently of the dataset, with several interpretable machine learning models such as Bayesian networks, decision trees, and logistic regression trained on the dataset. To compare driving behavior, these models use scores indicating by how much different scenario traversals violate each of 14 driving rules. The rules are interpretable and designed by subject-matter experts. First, we found that these rules were enough for these models to achieve a high classification accuracy on the dataset. Second, we found that the rulebook provides high interpretability without excessively sacrificing performance. Third, the data pointed to possible improvements in the rulebook and the rules, and to potential new rules. Fourth, we explored the interpretability vs performance trade-off by also training non-interpretable models such as a random forest. Finally, we make the dataset publicly available to encourage a discussion from the wider community on behavior specification for AVs. Please find it at github.com/bassam-motional/Reasonable-Crowd.
Deep Recurrent Semi-Supervised EEG Representation Learning for Emotion Recognition
Authors: Guangyi Zhang, Ali Etemad
Date: 2021-07-28 00:00:00
Tasks: Deep Attention, EEG, Electroencephalogram (EEG), Emotion Recognition, Representation Learning

EEG-based emotion recognition often requires sufficient labeled training samples to build an effective computational model. Labeling EEG data, on the other hand, is often expensive and time-consuming. To tackle this problem and reduce the need for output labels in the context of EEG-based emotion recognition, we propose a semi-supervised pipeline to jointly exploit both unlabeled and labeled data for learning EEG representations. Our semi-supervised framework consists of both unsupervised and supervised components. The unsupervised part maximizes the consistency between original and reconstructed input data using an autoencoder, while simultaneously the supervised part minimizes the cross-entropy between the input and output labels. We evaluate our framework using both a stacked autoencoder and an attention-based recurrent autoencoder. We test our framework on the large-scale SEED EEG dataset and compare our results with several other popular semi-supervised methods. Our semi-supervised framework with a deep attention-based recurrent autoencoder consistently outperforms the benchmark methods, even when small sub-sets (3\%, 5\% and 10\%) of the output labels are available during training, achieving a new state-of-the-art semi-supervised performance.
Models of Computational Profiles to Study the Likelihood of DNN Metamorphic Test Cases
Authors: Ettore Merlo, Mira Marhaba, Foutse khomh, Houssem Ben Braiek, Giuliano Antoniol
Date: 2021-07-28 00:00:00

Neural network test cases are meant to exercise different reasoning paths in an architecture and used to validate the prediction outcomes. In this paper, we introduce "computational profiles" as vectors of neuron activation levels. We investigate the distribution of computational profile likelihood of metamorphic test cases with respect to the likelihood distributions of training, test and error control cases. We estimate the non-parametric probability densities of neuron activation levels for each distinct output class. Probabilities are inferred using training cases only, without any additional knowledge about metamorphic test cases. Experiments are performed by training a network on the MNIST Fashion library of images and comparing prediction likelihoods with those obtained from error control-data and from metamorphic test cases. Experimental results show that the distributions of computational profile likelihood for training and test cases are somehow similar, while the distribution of the random-noise control-data is always remarkably lower than the observed one for the training and testing sets. In contrast, metamorphic test cases show a prediction likelihood that lies in an extended range with respect to training, tests, and random noise. Moreover, the presented approach allows the independent assessment of different training classes and experiments to show that some of the classes are more sensitive to misclassifying metamorphic test cases than other classes. In conclusion, metamorphic test cases represent very aggressive tests for neural network architectures. Furthermore, since metamorphic test cases force a network to misclassify those inputs whose likelihood is similar to that of training cases, they could also be considered as adversarial attacks that evade defenses based on computational profile likelihood evaluation.
Satisfiability and Synthesis Modulo Oracles
Authors: Elizabeth Polgreen, Andrew Reynolds, Sanjit A. Seshia
Date: 2021-07-28 00:00:00
Tasks: Program Synthesis

In classic program synthesis algorithms, such as counterexample-guided inductive synthesis (CEGIS), the algorithms alternate between a synthesis phase and an oracle (verification) phase. Many synthesis algorithms use a white-box oracle based on satisfiability modulo theory (SMT) solvers to provide counterexamples. But what if a white-box oracle is either not available or not easy to work with? We present a framework for solving a general class of oracle-guided synthesis problems which we term synthesis modulo oracles. In this setting, oracles may be black boxes with a query-response interface defined by the synthesis problem. As a necessary component of this framework, we also formalize the problem of satisfiability modulo theories and oracles, and present an algorithm for solving this problem. We implement a prototype solver for satisfiability and synthesis modulo oracles and demonstrate that, by using oracles that execute functions not easily modeled in SMT-constraints, such as recursive functions or oracles that incorporate compilation and execution of code, SMTO and SyMO are able to solve problems beyond the abilities of standard SMT and synthesis solvers.
The Portiloop: a deep learning-based open science tool for closed-loop brain stimulation
Authors: Nicolas Valenchon, Yann Bouteiller, Hugo R. Jourde, Xavier L'Heureux, Milo Sobral, Emily B. J. Coffey, Giovanni Beltrame
Date: 2021-07-28 00:00:00
Tasks: EEG, Electroencephalogram (EEG), Spindle Detection

Closed-loop brain stimulation refers to capturing neurophysiological measures such as electroencephalography (EEG), quickly identifying neural events of interest, and producing auditory, magnetic or electrical stimulation so as to interact with brain processes precisely. It is a promising new method for fundamental neuroscience and perhaps for clinical applications such as restoring degraded memory function; however, existing tools are expensive, cumbersome, and offer limited experimental flexibility. In this article, we propose the Portiloop, a deep learning-based, portable and low-cost closed-loop stimulation system able to target specific brain oscillations. We first document open-hardware implementations that can be constructed from commercially available components. We also provide a fast, lightweight neural network model and an exploration algorithm that automatically optimizes the model hyperparameters to the desired brain oscillation. Finally, we validate the technology on a challenging test case of real-time sleep spindle detection, with results comparable to off-line expert performance on the Massive Online Data Annotation spindle dataset (MODA; group consensus). Software and plans are available to the community as an open science initiative to encourage further development and advance closed-loop neuroscience research.
Reenvisioning Collaborative Filtering vs Matrix Factorization
Authors: Vito Walter Anelli, Alejandro Bellogín, Tommaso Di Noia, Claudio Pomo
Date: 2021-07-28 00:00:00
Tasks: Collaborative Filtering, Diversity

Collaborative filtering models based on matrix factorization and learned similarities using Artificial Neural Networks (ANNs) have gained significant attention in recent years. This is, in part, because ANNs have demonstrated good results in a wide variety of recommendation tasks. The introduction of ANNs within the recommendation ecosystem has been recently questioned, raising several comparisons in terms of efficiency and effectiveness. One aspect most of these comparisons have in common is their focus on accuracy, neglecting other evaluation dimensions important for the recommendation, such as novelty, diversity, or accounting for biases. We replicate experiments from three papers that compare Neural Collaborative Filtering (NCF) and Matrix Factorization (MF), to extend the analysis to other evaluation dimensions. Our contribution shows that the experiments are entirely reproducible, and we extend the study including other accuracy metrics and two statistical hypothesis tests. We investigated the Diversity and Novelty of the recommendations, showing that MF provides a better accuracy also on the long tail, although NCF provides a better item coverage and more diversified recommendations. We discuss the bias effect generated by the tested methods. They show a relatively small bias, but other recommendation baselines, with competitive accuracy performance, consistently show to be less affected by this issue. This is the first work, to the best of our knowledge, where several evaluation dimensions have been explored for an array of SOTA algorithms covering recent adaptations of ANNs and MF. Hence, we show the potential these techniques may have on beyond-accuracy evaluation while analyzing the effect on reproducibility these complementary dimensions may spark. Available at github.com/sisinflab/Reenvisioning-the-comparison-between-Neural-Collaborative-Filtering-and-Matrix-Factorization
Self-learning Emulators and Eigenvector Continuation
Authors: Avik Sarkar, Dean Lee
Date: 2021-07-28 00:00:00
Tasks: Active Learning, Self-Learning

Emulators that can bypass computationally expensive scientific calculations with high accuracy and speed can enable new studies of fundamental science as well as more potential applications. In this work we discuss solving a system of constraint equations efficiently using a self-learning emulator. A self-learning emulator is an active learning protocol that can be used with any emulator that faithfully reproduces the exact solution at selected training points. The key ingredient is a fast estimate of the emulator error that becomes progressively more accurate as the emulator is improved, and the accuracy of the error estimate can be corrected using machine learning. We illustrate with three examples. The first uses cubic spline interpolation to find the solution of a transcendental equation with variable coefficients. The second example compares a spline emulator and a reduced basis method emulator to find solutions of a parameterized differential equation. The third example uses eigenvector continuation to find the eigenvectors and eigenvalues of a large Hamiltonian matrix that depends on several control parameters.
Functorial String Diagrams for Reverse-Mode Automatic Differentiation
Authors: Mario Alvarez-Picallo, Dan R. Ghica, David Sprunger, Fabio Zanasi
Date: 2021-07-28 00:00:00

We enhance the calculus of string diagrams for monoidal categories with hierarchical features in order to capture closed monoidal (and cartesian closed) structure. Using this new syntax we formulate an automatic differentiation algorithm for (applied) simply typed lambda calculus in the style of [Pearlmutter and Siskind 2008] and we prove for the first time its soundness. To give an efficient yet principled implementation of the AD algorithm we define a sound and complete representation of hierarchical string diagrams as a class of hierarchical hypergraphs we call hypernets.
Unstructured Handwashing Recognition using Smartwatch to Reduce Contact Transmission of Pathogens
Authors: Emanuele Lattanzi, Lorenzo Calisti, Valerio Freschi
Date: 2021-07-28 00:00:00
Tasks: BIG-bench Machine Learning

Current guidelines from the World Health Organization indicate that the SARS-CoV-2 coronavirus, which results in the novel coronavirus disease (COVID-19), is transmitted through respiratory droplets or by contact. Contact transmission occurs when contaminated hands touch the mucous membrane of the mouth, nose, or eyes so hands hygiene is extremely important to prevent the spread of the SARSCoV-2 as well as of other pathogens. The vast proliferation of wearable devices, such as smartwatches, containing acceleration, rotation, magnetic field sensors, etc., together with the modern technologies of artificial intelligence, such as machine learning and more recently deep-learning, allow the development of accurate applications for recognition and classification of human activities such as: walking, climbing stairs, running, clapping, sitting, sleeping, etc. In this work, we evaluate the feasibility of a machine learning based system which, starting from inertial signals collected from wearable devices such as current smartwatches, recognizes when a subject is washing or rubbing its hands. Preliminary results, obtained over two different datasets, show a classification accuracy of about 95% and of about 94% for respectively deep and standard learning techniques.
XFL: Naming Functions in Binaries with Extreme Multi-label Learning
Authors: James Patrick-Evans, Moritz Dannehl, Johannes Kinder
Date: 2021-07-28 00:00:00
Tasks: Multi-Label Learning

Reverse engineers benefit from the presence of identifiers such as function names in a binary, but usually these are removed for release. Training a machine learning model to predict function names automatically is promising but fundamentally hard: unlike words in natural language, most function names occur only once. In this paper, we address this problem by introducing eXtreme Function Labeling (XFL), an extreme multi-label learning approach to selecting appropriate labels for binary functions. XFL splits function names into tokens, treating each as an informative label akin to the problem of tagging texts in natural language. We relate the semantics of binary code to labels through DEXTER, a novel function embedding that combines static analysis-based features with local context from the call graph and global context from the entire binary. We demonstrate that XFL/DEXTER outperforms the state of the art in function labeling on a dataset of 10,047 binaries from the Debian project, achieving a precision of 83.5%. We also study combinations of XFL with alternative binary embeddings from the literature and show that DEXTER consistently performs best for this task. As a result, we demonstrate that binary function labeling can be effectively phrased in terms of multi-label learning, and that binary function embeddings benefit from including explicit semantic features.
Snippet Policy Network for Multi-class Varied-length ECG Early Classification
Authors: Yu Huang, Gary G. Yen, Vincent S. Tseng
Date: 2021-07-28 00:00:00
Tasks: Arrhythmia Detection, Classification, Deep Reinforcement Learning, Early  Classification, Time Series, Time Series Analysis, Time Series Classification

Arrhythmia detection from ECG is an important research subject in the prevention and diagnosis of cardiovascular diseases. The prevailing studies formulate arrhythmia detection from ECG as a time series classification problem. Meanwhile, early detection of arrhythmia presents a real-world demand for early prevention and diagnosis. In this paper, we address a problem of cardiovascular disease early classification, which is a varied-length and long-length time series early classification problem as well. For solving this problem, we propose a deep reinforcement learning-based framework, namely Snippet Policy Network (SPN), consisting of four modules, snippet generator, backbone network, controlling agent, and discriminator. Comparing to the existing approaches, the proposed framework features flexible input length, solves the dual-optimization solution of the earliness and accuracy goals. Experimental results demonstrate that SPN achieves an excellent performance of over 80\% in terms of accuracy. Compared to the state-of-the-art methods, at least 7% improvement on different metrics, including the precision, recall, F1-score, and harmonic mean, is delivered by the proposed SPN. To the best of our knowledge, this is the first work focusing on solving the cardiovascular early classification problem based on varied-length ECG data. Based on these excellent features from SPN, it offers a good exemplification for addressing all kinds of varied-length time series early classification problems.
Doing Great at Estimating CATE? On the Neglected Assumptions in Benchmark Comparisons of Treatment Effect Estimators
Authors: Alicia Curth, Mihaela van der Schaar
Date: 2021-07-28 00:00:00
Tasks: BIG-bench Machine Learning

The machine learning toolbox for estimation of heterogeneous treatment effects from observational data is expanding rapidly, yet many of its algorithms have been evaluated only on a very limited set of semi-synthetic benchmark datasets. In this paper, we show that even in arguably the simplest setting -- estimation under ignorability assumptions -- the results of such empirical evaluations can be misleading if (i) the assumptions underlying the data-generating mechanisms in benchmark datasets and (ii) their interplay with baseline algorithms are inadequately discussed. We consider two popular machine learning benchmark datasets for evaluation of heterogeneous treatment effect estimators -- the IHDP and ACIC2016 datasets -- in detail. We identify problems with their current use and highlight that the inherent characteristics of the benchmark datasets favor some algorithms over others -- a fact that is rarely acknowledged but of immense relevance for interpretation of empirical results. We close by discussing implications and possible next steps.
Chance constrained conic-segmentation support vector machine with uncertain data
Authors: Shen Peng, Gianpiero Canessa, Zhihua Allen-Zhao
Date: 2021-07-28 00:00:00

Support vector machines (SVM) is one of the well known supervised classes of learning algorithms. Furthermore, the conic-segmentation SVM (CS-SVM) is a natural multiclass analogue of the standard binary SVM, as CS-SVM models are dealing with the situation where the exact values of the data points are known. This paper studies CS-SVM when the data points are uncertain or mislabelled. With some properties known for the distributions, a chance-constrained CS-SVM approach is used to ensure the small probability of misclassification for the uncertain data. The geometric interpretation is presented to show how CS-SVM works. Finally, we present experimental results to investigate the chance constrained CS-SVM's performance.
Effective Eigendecomposition based Graph Adaptation for Heterophilic Networks
Authors: Vijay Lingam, Rahul Ragesh, Arun Iyer, Sundararajan Sellamanickam
Date: 2021-07-28 00:00:00

Graph Neural Networks (GNNs) exhibit excellent performance when graphs have strong homophily property, i.e. connected nodes have the same labels. However, they perform poorly on heterophilic graphs. Several approaches address the issue of heterophily by proposing models that adapt the graph by optimizing task-specific loss function using labelled data. These adaptations are made either via attention or by attenuating or enhancing various low-frequency/high-frequency signals, as needed for the task at hand. More recent approaches adapt the eigenvalues of the graph. One important interpretation of this adaptation is that these models select/weigh the eigenvectors of the graph. Based on this interpretation, we present an eigendecomposition based approach and propose EigenNetwork models that improve the performance of GNNs on heterophilic graphs. Performance improvement is achieved by learning flexible graph adaptation functions that modulate the eigenvalues of the graph. Regularization of these functions via parameter sharing helps to improve the performance even more. Our approach achieves up to 11% improvement in performance over the state-of-the-art methods on heterophilic graphs.
Bayesian Autoencoders: Analysing and Fixing the Bernoulli likelihood for Out-of-Distribution Detection
Authors: Bang Xiang Yong, Tim Pearce, Alexandra Brintrup
Date: 2021-07-28 00:00:00
Tasks: Out-of-Distribution Detection

After an autoencoder (AE) has learnt to reconstruct one dataset, it might be expected that the likelihood on an out-of-distribution (OOD) input would be low. This has been studied as an approach to detect OOD inputs. Recent work showed this intuitive approach can fail for the dataset pairs FashionMNIST vs MNIST. This paper suggests this is due to the use of Bernoulli likelihood and analyses why this is the case, proposing two fixes: 1) Compute the uncertainty of likelihood estimate by using a Bayesian version of the AE. 2) Use alternative distributions to model the likelihood.