pwc-archive/papers-with-abstracts huggingface dataset:
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Authors: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni de Fabritiis, Thomas E. Markland
Date: 2022-09-21 00:00:00

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potentials relevant to simulating drug-like small molecules interacting with proteins. It contains over 1.1 million conformations for a diverse set of small molecules, dimers, dipeptides, and solvated amino acids. It includes 15 elements, charged and uncharged molecules, and a wide range of covalent and non-covalent interactions. It provides both forces and energies calculated at the {\omega}B97M-D3(BJ)/def2-TZVPPD level of theory, along with other useful quantities such as multipole moments and bond orders. We train a set of machine learning potentials on it and demonstrate that they can achieve chemical accuracy across a broad region of chemical space. It can serve as a valuable resource for the creation of transferable, ready to use potential functions for use in molecular simulations.
Modeling Perceptual Loudness of Piano Tone: Theory and Applications
Authors: Yang Qu, Yutian Qin, Lecheng Chao, Hangkai Qian, Ziyu Wang, Gus Xia
Date: 2022-09-21 00:00:00

The relationship between perceptual loudness and physical attributes of sound is an important subject in both computer music and psychoacoustics. Early studies of "equal-loudness contour" can trace back to the 1920s and the measured loudness with respect to intensity and frequency has been revised many times since then. However, most studies merely focus on synthesized sound, and the induced theories on natural tones with complex timbre have rarely been justified. To this end, we investigate both theory and applications of natural-tone loudness perception in this paper via modeling piano tone. The theory part contains: 1) an accurate measurement of piano-tone equal-loudness contour of pitches, and 2) a machine-learning model capable of inferring loudness purely based on spectral features trained on human subject measurements. As for the application, we apply our theory to piano control transfer, in which we adjust the MIDI velocities on two different player pianos (in different acoustic environments) to achieve the same perceptual effect. Experiments show that both our theoretical loudness modeling and the corresponding performance control transfer algorithm significantly outperform their baselines.
Modelling the Frequency of Home Deliveries: An Induced Travel Demand Contribution of Aggrandized E-shopping in Toronto during COVID-19 Pandemics
Authors: Yicong Liu, Kaili Wang, Patrick Loa, Khandker Nurul Habib
Date: 2022-09-21 00:00:00

The COVID-19 pandemic dramatically catalyzed the proliferation of e-shopping. The dramatic growth of e-shopping will undoubtedly cause significant impacts on travel demand. As a result, transportation modeller's ability to model e-shopping demand is becoming increasingly important. This study developed models to predict household' weekly home delivery frequencies. We used both classical econometric and machine learning techniques to obtain the best model. It is found that socioeconomic factors such as having an online grocery membership, household members' average age, the percentage of male household members, the number of workers in the household and various land use factors influence home delivery demand. This study also compared the interpretations and performances of the machine learning models and the classical econometric model. Agreement is found in the variable's effects identified through the machine learning and econometric models. However, with similar recall accuracy, the ordered probit model, a classical econometric model, can accurately predict the aggregate distribution of household delivery demand. In contrast, both machine learning models failed to match the observed distribution.
Contrastive Learning for Time Series on Dynamic Graphs
Authors: Yitian Zhang, Florence Regol, Antonios Valkanas, Mark Coates
Date: 2022-09-21 00:00:00
Tasks: Activity Recognition, Anomaly Detection, Contrastive Learning, Time Series, Time Series Analysis

There have been several recent efforts towards developing representations for multivariate time-series in an unsupervised learning framework. Such representations can prove beneficial in tasks such as activity recognition, health monitoring, and anomaly detection. In this paper, we consider a setting where we observe time-series at each node in a dynamic graph. We propose a framework called GraphTNC for unsupervised learning of joint representations of the graph and the time-series. Our approach employs a contrastive learning strategy. Based on an assumption that the time-series and graph evolution dynamics are piecewise smooth, we identify local windows of time where the signals exhibit approximate stationarity. We then train an encoding that allows the distribution of signals within a neighborhood to be distinguished from the distribution of non-neighboring signals. We first demonstrate the performance of our proposed framework using synthetic data, and subsequently we show that it can prove beneficial for the classification task with real-world datasets.
Explaining Anomalies using Denoising Autoencoders for Financial Tabular Data
Authors: Timur Sattarov, Dayananda Herurkar, Jörn Hees
Date: 2022-09-21 00:00:00
Tasks: Decision Making, Denoising, Explainable Artificial Intelligence (XAI), Management

Recent advances in Explainable AI (XAI) increased the demand for deployment of safe and interpretable AI models in various industry sectors. Despite the latest success of deep neural networks in a variety of domains, understanding the decision-making process of such complex models still remains a challenging task for domain experts. Especially in the financial domain, merely pointing to an anomaly composed of often hundreds of mixed type columns, has limited value for experts. Hence, in this paper, we propose a framework for explaining anomalies using denoising autoencoders designed for mixed type tabular data. We specifically focus our technique on anomalies that are erroneous observations. This is achieved by localizing individual sample columns (cells) with potential errors and assigning corresponding confidence scores. In addition, the model provides the expected cell value estimates to fix the errors. We evaluate our approach based on three standard public tabular datasets (Credit Default, Adult, IEEE Fraud) and one proprietary dataset (Holdings). We find that denoising autoencoders applied to this task already outperform other approaches in the cell error detection rates as well as in the expected value rates. Additionally, we analyze how a specialized loss designed for cell error detection can further improve these metrics. Our framework is designed for a domain expert to understand abnormal characteristics of an anomaly, as well as to improve in-house data quality management processes.
Mega: Moving Average Equipped Gated Attention
Authors: Xuezhe Ma, Chunting Zhou, Xiang Kong, Junxian He, Liangke Gui, Graham Neubig, Jonathan May, Luke Zettlemoyer
Date: 2022-09-21 00:00:00
Tasks: Image Classification, Inductive Bias, Language Modeling, Language Modelling, ListOps, Long-range modeling, Machine Translation, Position, State Space Models

The design choices in the Transformer attention mechanism, including weak inductive bias and quadratic computational complexity, have limited its application for modeling long sequences. In this paper, we introduce Mega, a simple, theoretically grounded, single-head gated attention mechanism equipped with (exponential) moving average to incorporate inductive bias of position-aware local dependencies into the position-agnostic attention mechanism. We further propose a variant of Mega that offers linear time and space complexity yet yields only minimal quality loss, by efficiently splitting the whole sequence into multiple chunks with fixed length. Extensive experiments on a wide range of sequence modeling benchmarks, including the Long Range Arena, neural machine translation, auto-regressive language modeling, and image and speech classification, show that Mega achieves significant improvements over other sequence models, including variants of Transformers and recent state space models.
Toy Models of Superposition
Authors: Nelson Elhage, Tristan Hume, Catherine Olsson, Nicholas Schiefer, Tom Henighan, Shauna Kravec, Zac Hatfield-Dodds, Robert Lasenby, Dawn Drain, Carol Chen, Roger Grosse, Sam McCandlish, Jared Kaplan, Dario Amodei, Martin Wattenberg, Christopher Olah
Date: 2022-09-21 00:00:00

Neural networks often pack many unrelated concepts into a single neuron - a puzzling phenomenon known as 'polysemanticity' which makes interpretability much more challenging. This paper provides a toy model where polysemanticity can be fully understood, arising as a result of models storing additional sparse features in "superposition." We demonstrate the existence of a phase change, a surprising connection to the geometry of uniform polytopes, and evidence of a link to adversarial examples. We also discuss potential implications for mechanistic interpretability.
Benchmarking Apache Spark and Hadoop MapReduce on Big Data Classification
Authors: Taha Tekdogan, Ali Cakmak
Date: 2022-09-21 00:00:00
Tasks: Benchmarking, Management

Most of the popular Big Data analytics tools evolved to adapt their working environment to extract valuable information from a vast amount of unstructured data. The ability of data mining techniques to filter this helpful information from Big Data led to the term Big Data Mining. Shifting the scope of data from small-size, structured, and stable data to huge volume, unstructured, and quickly changing data brings many data management challenges. Different tools cope with these challenges in their own way due to their architectural limitations. There are numerous parameters to take into consideration when choosing the right data management framework based on the task at hand. In this paper, we present a comprehensive benchmark for two widely used Big Data analytics tools, namely Apache Spark and Hadoop MapReduce, on a common data mining task, i.e., classification. We employ several evaluation metrics to compare the performance of the benchmarked frameworks, such as execution time, accuracy, and scalability. These metrics are specialized to measure the performance for classification task. To the best of our knowledge, there is no previous study in the literature that employs all these metrics while taking into consideration task-specific concerns. We show that Spark is 5 times faster than MapReduce on training the model. Nevertheless, the performance of Spark degrades when the input workload gets larger. Scaling the environment by additional clusters significantly improves the performance of Spark. However, similar enhancement is not observed in Hadoop. Machine learning utility of MapReduce tend to have better accuracy scores than that of Spark, like around 3%, even in small size data sets.
Neural Generalized Ordinary Differential Equations with Layer-varying Parameters
Authors: Duo Yu, Hongyu Miao, Hulin Wu
Date: 2022-09-21 00:00:00
Tasks: Computational Efficiency

Deep residual networks (ResNets) have shown state-of-the-art performance in various real-world applications. Recently, the ResNets model was reparameterized and interpreted as solutions to a continuous ordinary differential equation or Neural-ODE model. In this study, we propose a neural generalized ordinary differential equation (Neural-GODE) model with layer-varying parameters to further extend the Neural-ODE to approximate the discrete ResNets. Specifically, we use nonparametric B-spline functions to parameterize the Neural-GODE so that the trade-off between the model complexity and computational efficiency can be easily balanced. It is demonstrated that ResNets and Neural-ODE models are special cases of the proposed Neural-GODE model. Based on two benchmark datasets, MNIST and CIFAR-10, we show that the layer-varying Neural-GODE is more flexible and general than the standard Neural-ODE. Furthermore, the Neural-GODE enjoys the computational and memory benefits while performing comparably to ResNets in prediction accuracy.
Seen to Unseen: When Fuzzy Inference System Predicts IoT Device Positioning Labels That Had Not Appeared in Training Phase
Authors: Han Xu, Zheming Zuo, Jie Li, Victor Chang
Date: 2022-09-21 00:00:00
Tasks: feature selection

Situating at the core of Artificial Intelligence (AI), Machine Learning (ML), and more specifically, Deep Learning (DL) have embraced great success in the past two decades. However, unseen class label prediction is far less explored due to missing classes being invisible in training ML or DL models. In this work, we propose a fuzzy inference system to cope with such a challenge by adopting TSK+ fuzzy inference engine in conjunction with the Curvature-based Feature Selection (CFS) method. The practical feasibility of our system has been evaluated by predicting the positioning labels of networking devices within the realm of the Internet of Things (IoT). Competitive prediction performance confirms the efficiency and efficacy of our system, especially when a large number of continuous class labels are unseen during the model training stage.
DeepGraphONet: A Deep Graph Operator Network to Learn and Zero-shot Transfer the Dynamic Response of Networked Systems
Authors: Yixuan Sun, Christian Moya, Guang Lin, Meng Yue
Date: 2022-09-21 00:00:00
Tasks: Zero-Shot Learning

This paper develops a Deep Graph Operator Network (DeepGraphONet) framework that learns to approximate the dynamics of a complex system (e.g. the power grid or traffic) with an underlying sub-graph structure. We build our DeepGraphONet by fusing the ability of (i) Graph Neural Networks (GNN) to exploit spatially correlated graph information and (ii) Deep Operator Networks~(DeepONet) to approximate the solution operator of dynamical systems. The resulting DeepGraphONet can then predict the dynamics within a given short/medium-term time horizon by observing a finite history of the graph state information. Furthermore, we design our DeepGraphONet to be resolution-independent. That is, we do not require the finite history to be collected at the exact/same resolution. In addition, to disseminate the results from a trained DeepGraphONet, we design a zero-shot learning strategy that enables using it on a different sub-graph. Finally, empirical results on the (i) transient stability prediction problem of power grids and (ii) traffic flow forecasting problem of a vehicular system illustrate the effectiveness of the proposed DeepGraphONet.
Learning-Augmented Algorithms for Online Linear and Semidefinite Programming
Authors: Elena Grigorescu, Young-San Lin, Sandeep Silwal, Maoyuan Song, Samson Zhou
Date: 2022-09-21 00:00:00

Semidefinite programming (SDP) is a unifying framework that generalizes both linear programming and quadratically-constrained quadratic programming, while also yielding efficient solvers, both in theory and in practice. However, there exist known impossibility results for approximating the optimal solution when constraints for covering SDPs arrive in an online fashion. In this paper, we study online covering linear and semidefinite programs in which the algorithm is augmented with advice from a possibly erroneous predictor. We show that if the predictor is accurate, we can efficiently bypass these impossibility results and achieve a constant-factor approximation to the optimal solution, i.e., consistency. On the other hand, if the predictor is inaccurate, under some technical conditions, we achieve results that match both the classical optimal upper bounds and the tight lower bounds up to constant factors, i.e., robustness. More broadly, we introduce a framework that extends both (1) the online set cover problem augmented with machine-learning predictors, studied by Bamas, Maggiori, and Svensson (NeurIPS 2020), and (2) the online covering SDP problem, initiated by Elad, Kale, and Naor (ICALP 2016). Specifically, we obtain general online learning-augmented algorithms for covering linear programs with fractional advice and constraints, and initiate the study of learning-augmented algorithms for covering SDP problems. Our techniques are based on the primal-dual framework of Buchbinder and Naor (Mathematics of Operations Research, 34, 2009) and can be further adjusted to handle constraints where the variables lie in a bounded region, i.e., box constraints.
Assessing ASR Model Quality on Disordered Speech using BERTScore
Authors: Jimmy Tobin, Qisheng Li, Subhashini Venugopalan, Katie Seaver, Richard Cave, Katrin Tomanek
Date: 2022-09-21 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), speech-recognition, Speech Recognition, Text Generation

Word Error Rate (WER) is the primary metric used to assess automatic speech recognition (ASR) model quality. It has been shown that ASR models tend to have much higher WER on speakers with speech impairments than typical English speakers. It is hard to determine if models can be be useful at such high error rates. This study investigates the use of BERTScore, an evaluation metric for text generation, to provide a more informative measure of ASR model quality and usefulness. Both BERTScore and WER were compared to prediction errors manually annotated by Speech Language Pathologists for error type and assessment. BERTScore was found to be more correlated with human assessment of error type and assessment. BERTScore was specifically more robust to orthographic changes (contraction and normalization errors) where meaning was preserved. Furthermore, BERTScore was a better fit of error assessment than WER, as measured using an ordinal logistic regression and the Akaike's Information Criterion (AIC). Overall, our findings suggest that BERTScore can complement WER when assessing ASR model performance from a practical perspective, especially for accessibility applications where models are useful even at lower accuracy than for typical speech.
Grape Cold Hardiness Prediction via Multi-Task Learning
Authors: Aseem Saxena, Paola Pesantez-Cabrera, Rohan Ballapragada, Kin-Ho Lam, Markus Keller, Alan Fern
Date: 2022-09-21 00:00:00
Tasks: Multi-Task Learning, Prediction

Cold temperatures during fall and spring have the potential to cause frost damage to grapevines and other fruit plants, which can significantly decrease harvest yields. To help prevent these losses, farmers deploy expensive frost mitigation measures such as sprinklers, heaters, and wind machines when they judge that damage may occur. This judgment, however, is challenging because the cold hardiness of plants changes throughout the dormancy period and it is difficult to directly measure. This has led scientists to develop cold hardiness prediction models that can be tuned to different grape cultivars based on laborious field measurement data. In this paper, we study whether deep learning models can improve cold hardiness prediction for grapes based on data that has been collected over a 30-year time period. A key challenge is that the amount of data per cultivar is highly variable, with some cultivars having only a small amount. For this purpose, we investigate the use of multi-task learning to leverage data across cultivars in order to improve prediction performance for individual cultivars. We evaluate a number of multi-task learning approaches and show that the highest performing approach is able to significantly improve over learning for single cultivars and outperforms the current state-of-the-art scientific model for most cultivars.
SGC: A semi-supervised pipeline for gene clustering using self-training approach in gene co-expression networks
Authors: Niloofar Aghaieabiane, Ioannis Koutis
Date: 2022-09-21 00:00:00
Tasks: Clustering

A widely used approach for extracting information from gene expression data employ the construction of a gene co-expression network and the subsequent application of algorithms that discover network structure. In particular, a common goal is the computational discovery of gene clusters, commonly called modules. When applied on a novel gene expression dataset, the quality of the computed modules can be evaluated automatically, using Gene Ontology enrichment, a method that measures the frequencies of Gene Ontology terms in the computed modules and evaluates their statistical likelihood. In this work we propose SGC a novel pipeline for gene clustering based on relatively recent seminal work in the mathematics of spectral network theory. SGC consists of multiple novel steps that enable the computation of highly enriched modules in an unsupervised manner. But unlike all existing frameworks, it further incorporates a novel step that leverages Gene Ontology information in a semi-supervised clustering method that further improves the quality of the computed modules. Comparing with already well-known existing frameworks, we show that SGC results in higher enrichment in real data. In particular, in 12 real gene expression datasets, SGC outperforms in all except one.
A Tent Lévy Flying Sparrow Search Algorithm for Feature Selection: A COVID-19 Case Study
Authors: Qinwen Yang, Yuelin Gao, Yanjie Song
Date: 2022-09-20 00:00:00
Tasks: Classification, feature selection

The "Curse of Dimensionality" induced by the rapid development of information science, might have a negative impact when dealing with big datasets. In this paper, we propose a variant of the sparrow search algorithm (SSA), called Tent L\'evy flying sparrow search algorithm (TFSSA), and use it to select the best subset of features in the packing pattern for classification purposes. SSA is a recently proposed algorithm that has not been systematically applied to feature selection problems. After verification by the CEC2020 benchmark function, TFSSA is used to select the best feature combination to maximize classification accuracy and minimize the number of selected features. The proposed TFSSA is compared with nine algorithms in the literature. Nine evaluation metrics are used to properly evaluate and compare the performance of these algorithms on twenty-one datasets from the UCI repository. Furthermore, the approach is applied to the coronavirus disease (COVID-19) dataset, yielding the best average classification accuracy and the average number of feature selections, respectively, of 93.47% and 2.1. Experimental results confirm the advantages of the proposed algorithm in improving classification accuracy and reducing the number of selected features compared to other wrapper-based algorithms.
Learning Interpretable Latent Dialogue Actions With Less Supervision
Authors: Vojtěch Hudeček, Ondřej Dušek
Date: 2022-09-22 00:00:00

We present a novel architecture for explainable modeling of task-oriented dialogues with discrete latent variables to represent dialogue actions. Our model is based on variational recurrent neural networks (VRNN) and requires no explicit annotation of semantic information. Unlike previous works, our approach models the system and user turns separately and performs database query modeling, which makes the model applicable to task-oriented dialogues while producing easily interpretable action latent variables. We show that our model outperforms previous approaches with less supervision in terms of perplexity and BLEU on three datasets, and we propose a way to measure dialogue success without the need for expert annotation. Finally, we propose a novel way to explain semantics of the latent variables with respect to system actions.