A machine learning technique is proposed for quantifying uncertainty in power system dynamics with spatiotemporally correlated stochastic forcing. We learn one-dimensional linear partial differential equations for the probability density functions of real-valued quantities of interest. The method is suitable for high-dimensional systems and helps to alleviate the curse of dimensionality.
Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create novel crystal structures of materials with a set of specified functional properties to then be synthesized or isolated in the laboratory. For crystal structure generation, a key bottleneck lies in developing suitable atomic structure fingerprints or representations for the machine learning model, analogous to the graph-based or SMILES representations used in molecular generation. However, finding data-efficient representations that are invariant to translations, rotations, and permutations, while remaining invertible to the Cartesian atomic coordinates remains an ongoing challenge. Here, we propose an alternative approach to this problem by taking existing non-invertible representations with the desired invariances and developing an algorithm to reconstruct the atomic coordinates through gradient-based optimization using automatic differentiation. This can then be coupled to a generative machine learning model which generates new materials within the representation space, rather than in the data-inefficient Cartesian space. In this work, we implement this end-to-end structure generation approach using atom-centered symmetry functions as the representation and conditional variational autoencoders as the generative model. We are able to successfully generate novel and valid atomic structures of sub-nanometer Pt nanoparticles as a proof of concept. Furthermore, this method can be readily extended to any suitable structural representation, thereby providing a powerful, generalizable framework towards structure-based generation.
While directly fine-tuning (FT) large-scale, pretrained models on task-specific data is well-known to induce strong in-distribution task performance, recent works have demonstrated that different adaptation protocols, such as linear probing (LP) prior to FT, can improve out-of-distribution generalization. However, the design space of such adaptation protocols remains under-explored and the evaluation of such protocols has primarily focused on distribution shifts. Therefore, in this work, we evaluate common adaptation protocols across distributions shifts and machine learning safety metrics (e.g., anomaly detection, calibration, robustness to corruptions). We find that protocols induce disparate trade-offs that were not apparent from prior evaluation. Further, we demonstrate that appropriate pairing of data augmentation and protocol can substantially mitigate this trade-off. Finally, we hypothesize and empirically see that using hardness-promoting augmentations during LP and then FT with augmentations may be particularly effective for trade-off mitigation.
Electromagnetic (EM) imaging is widely applied in sensing for security, biomedicine, geophysics, and various industries. It is an ill-posed inverse problem whose solution is usually computationally expensive. Machine learning (ML) techniques and especially deep learning (DL) show potential in fast and accurate imaging. However, the high performance of purely data-driven approaches relies on constructing a training set that is statistically consistent with practical scenarios, which is often not possible in EM imaging tasks. Consequently, generalizability becomes a major concern. On the other hand, physical principles underlie EM phenomena and provide baselines for current imaging techniques. To benefit from prior knowledge in big data and the theoretical constraint of physical laws, physics embedded ML methods for EM imaging have become the focus of a large body of recent work. This article surveys various schemes to incorporate physics in learning-based EM imaging. We first introduce background on EM imaging and basic formulations of the inverse problem. We then focus on three types of strategies combining physics and ML for linear and nonlinear imaging and discuss their advantages and limitations. Finally, we conclude with open challenges and possible ways forward in this fast-developing field. Our aim is to facilitate the study of intelligent EM imaging methods that will be efficient, interpretable and controllable.
Plasma is defined as the fourth state of matter and non-thermal plasma can be produced at atmospheric pressure under a high electrical field. The strong and broad-spectrum antimicrobial effect of plasma-activated liquids (PALs) is now well known. The proven applicability of machine learning (ML) in the medical field is encouraging for its application in the field of plasma medicine as well. Thus, ML applications on PALs could present a new perspective to better understand the influences of various parameters on their antimicrobial effects. In this paper, comparative supervised ML models are presented by using previously obtained data to qualitatively predict the in vitro antimicrobial activity of PALs. A literature search was performed and data is collected from 33 relevant articles. After the required preprocessing steps, two supervised ML methods, namely classification, and regression are applied to data to obtain microbial inactivation (MI) predictions. For classification, MI is labeled in four categories and for regression, MI is used as a continuous variable. Two different robust cross-validation strategies are conducted for classification and regression models to evaluate the proposed method; repeated stratified k-fold cross-validation and k-fold cross-validation, respectively. We also investigate the effect of different features on models. The results demonstrated that the hyperparameter-optimized Random Forest Classifier (oRFC) and Random Forest Regressor (oRFR) provided better results than other models for the classification and regression, respectively. Finally, the best test accuracy of 82.68% for oRFC and R2 of 0.75 for the oRFR are obtained. ML techniques could contribute to a better understanding of plasma parameters that have a dominant role in the desired antimicrobial effect. Furthermore, such findings may contribute to the definition of a plasma dose in the future.
This paper gives the overview of the first shared task at FIRE 2020 on fake news detection in the Urdu language. This is a binary classification task in which the goal is to identify fake news using a dataset composed of 900 annotated news articles for training and 400 news articles for testing. The dataset contains news in five domains: (i) Health, (ii) Sports, (iii) Showbiz, (iv) Technology, and (v) Business. 42 teams from 6 different countries (India, China, Egypt, Germany, Pakistan, and the UK) registered for the task. 9 teams submitted their experimental results. The participants used various machine learning methods ranging from feature-based traditional machine learning to neural network techniques. The best performing system achieved an F-score value of 0.90, showing that the BERT-based approach outperforms other machine learning classifiers.
Using Machine Learning and Deep Learning to predict cognitive tasks from electroencephalography (EEG) signals is a rapidly advancing field in Brain-Computer Interfaces (BCI). In contrast to the fields of computer vision and natural language processing, the data amount of these trials is still rather tiny. Developing a PC-based machine learning technique to increase the participation of non-expert end-users could help solve this data collection issue. We created a novel algorithm for machine learning called Time Majority Voting (TMV). In our experiment, TMV performed better than cutting-edge algorithms. It can operate efficiently on personal computers for classification tasks involving the BCI. These interpretable data also assisted end-users and researchers in comprehending EEG tests better.
Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition state regions of chemical space. Currently, available datasets for training ML models on small molecular systems almost exclusively contain configurations at or near equilibrium. In this work, we present the dataset Transition1x containing 9.6 million Density Functional Theory (DFT) calculations of forces and energies of molecular configurations on and around reaction pathways at the wB97x/6-31G(d) level of theory. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. We train state-of-the-art equivariant graph message-passing neural network models on Transition1x and cross-validate on the popular ANI1x and QM9 datasets. We show that ML models cannot learn features in transition-state regions solely by training on hitherto popular benchmark datasets. Transition1x is a new challenging benchmark that will provide an important step towards developing next-generation ML force fields that also work far away from equilibrium configurations and reactive systems.
In this paper, we show that the process of continually learning new tasks and memorizing previous tasks introduces unknown privacy risks and challenges to bound the privacy loss. Based upon this, we introduce a formal definition of Lifelong DP, in which the participation of any data tuples in the training set of any tasks is protected, under a consistently bounded DP protection, given a growing stream of tasks. A consistently bounded DP means having only one fixed value of the DP privacy budget, regardless of the number of tasks. To preserve Lifelong DP, we propose a scalable and heterogeneous algorithm, called L2DP-ML with a streaming batch training, to efficiently train and continue releasing new versions of an L2M model, given the heterogeneity in terms of data sizes and the training order of tasks, without affecting DP protection of the private training set. An end-to-end theoretical analysis and thorough evaluations show that our mechanism is significantly better than baseline approaches in preserving Lifelong DP. The implementation of L2DP-ML is available at: https://github.com/haiphanNJIT/PrivateDeepLearning.
In this paper, we introduce a decentralized digital twin (DDT) framework for dynamical systems and discuss the prospects of the DDT modeling paradigm in computational science and engineering applications. The DDT approach is built on a federated learning concept, a branch of machine learning that encourages knowledge sharing without sharing the actual data. This approach enables clients to collaboratively learn an aggregated model while keeping all the training data on each client. We demonstrate the feasibility of the DDT framework with various dynamical systems, which are often considered prototypes for modeling complex transport phenomena in spatiotemporally extended systems. Our results indicate that federated machine learning might be a key enabler for designing highly accurate decentralized digital twins in complex nonlinear spatiotemporal systems.
Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify accurately and efficiently if bulk three-dimensional (3D) materials are formed by layers held together by a weak binding energy that, thus, can be potentially exfoliated into 2D materials. In this work, we develop a machine-learning (ML) approach that, combined with a fast preliminary geometrical screening, is able to efficiently identify potentially exfoliable materials. Starting from a combination of descriptors for crystal structures, we work out a subset of them that are crucial for accurate predictions. Our final ML model, based on a random forest classifier, has a very high recall of 98\%. Using a SHapely Additive exPlanations (SHAP) analysis, we also provide an intuitive explanation of the five most important variables of the model. Finally, we compare the performance of our best ML model with a deep neural network architecture using the same descriptors. To make our algorithms and models easily accessible, we publish an online tool on the Materials Cloud portal that only requires a bulk 3D crystal structure as input. Our tool thus provides a practical yet straightforward approach to assess whether any 3D compound can be exfoliated into 2D layers.
This overview paper describes the first shared task on fake news detection in Urdu language. The task was posed as a binary classification task, in which the goal is to differentiate between real and fake news. We provided a dataset divided into 900 annotated news articles for training and 400 news articles for testing. The dataset contained news in five domains: (i) Health, (ii) Sports, (iii) Showbiz, (iv) Technology, and (v) Business. 42 teams from 6 different countries (India, China, Egypt, Germany, Pakistan, and the UK) registered for the task. 9 teams submitted their experimental results. The participants used various machine learning methods ranging from feature-based traditional machine learning to neural networks techniques. The best performing system achieved an F-score value of 0.90, showing that the BERT-based approach outperforms other machine learning techniques
Graph machine learning has gained great attention in both academia and industry recently. Most of the graph machine learning models, such as Graph Neural Networks (GNNs), are trained over massive graph data. However, in many real-world scenarios, such as hospitalization prediction in healthcare systems, the graph data is usually stored at multiple data owners and cannot be directly accessed by any other parties due to privacy concerns and regulation restrictions. Federated Graph Machine Learning (FGML) is a promising solution to tackle this challenge by training graph machine learning models in a federated manner. In this survey, we conduct a comprehensive review of the literature in FGML. Specifically, we first provide a new taxonomy to divide the existing problems in FGML into two settings, namely, FL with structured data and structured FL. Then, we review the mainstream techniques in each setting and elaborate on how they address the challenges under FGML. In addition, we summarize the real-world applications of FGML from different domains and introduce open graph datasets and platforms adopted in FGML. Finally, we present several limitations in the existing studies with promising research directions in this field.
Today's conflicts are becoming increasingly complex, fluid and fragmented, often involving a host of national and international actors with multiple and often divergent interests. This development poses significant challenges for conflict mediation, as mediators struggle to make sense of conflict dynamics, such as the range of conflict parties and the evolution of their political positions, the distinction between relevant and less relevant actors in peace-making, or the identification of key conflict issues and their interdependence. International peace efforts appear ill-equipped to successfully address these challenges. While technology is already being experimented with and used in a range of conflict related fields, such as conflict predicting or information gathering, less attention has been given to how technology can contribute to conflict mediation. This case study contributes to emerging research on the use of state-of-the-art machine learning technologies and techniques in conflict mediation processes. Using dialogue transcripts from peace negotiations in Yemen, this study shows how machine-learning can effectively support mediating teams by providing them with tools for knowledge management, extraction and conflict analysis. Apart from illustrating the potential of machine learning tools in conflict mediation, the paper also emphasises the importance of interdisciplinary and participatory, co-creation methodology for the development of context-sensitive and targeted tools and to ensure meaningful and responsible implementation.
In most sports, especially football, most coaches and analysts search for key performance indicators using notational analysis. This method utilizes a statistical summary of events based on video footage and numerical records of goal scores. Unfortunately, this approach is now obsolete owing to the continuous evolutionary increase in technology that simplifies the analysis of more complex process variables through machine learning (ML). Machine learning, a form of artificial intelligence (AI), uses algorithms to detect meaningful patterns and define a structure based on positional data. This research investigates a new method to evaluate the value of current football players, based on establishing the machine learning models to investigate the relations among the various features of players, the salary of players, and the market value of players. The data of the football players used for this project is from several football websites. The data on the salary of football players will be the proxy for evaluating the value of players, and other features will be used to establish and train the ML model for predicting the suitable salary for the players. The motivation is to explore what are the relations between different features of football players and their salaries - how each feature affects their salaries, or which are the most important features to affect the salary? Although many standards can reflect the value of football players, the salary of the players is one of the most intuitive and crucial indexes, so this study will use the salary of players as the proxy to evaluate their value. Moreover, many features of players can affect the valuation of the football players, but the value of players is mainly decided by three types of factors: basic characteristics, performance on the court, and achievements at the club.
The COVID-19 pandemic has caused devastating economic and social disruption, straining the resources of healthcare institutions worldwide. This has led to a nationwide call for models to predict hospitalization and severe illness in patients with COVID-19 to inform distribution of limited healthcare resources. We respond to one of these calls specific to the pediatric population. To address this challenge, we study two prediction tasks for the pediatric population using electronic health records: 1) predicting which children are more likely to be hospitalized, and 2) among hospitalized children, which individuals are more likely to develop severe symptoms. We respond to the national Pediatric COVID-19 data challenge with a novel machine learning model, MedML. MedML extracts the most predictive features based on medical knowledge and propensity scores from over 6 million medical concepts and incorporates the inter-feature relationships between heterogeneous medical features via graph neural networks (GNN). We evaluate MedML across 143,605 patients for the hospitalization prediction task and 11,465 patients for the severity prediction task using data from the National Cohort Collaborative (N3C) dataset. We also report detailed group-level and individual-level feature importance analyses to evaluate the model interpretability. MedML achieves up to a 7% higher AUROC score and up to a 14% higher AUPRC score compared to the best baseline machine learning models and performs well across all nine national geographic regions and over all three-month spans since the start of the pandemic. Our cross-disciplinary research team has developed a method of incorporating clinical domain knowledge as the framework for a new type of machine learning model that is more predictive and explainable than current state-of-the-art data-driven feature selection methods.
Recent years have seen the rapid development of fairness-aware machine learning in mitigating unfairness or discrimination in decision-making in a wide range of applications. However, much less attention has been paid to the fairness-aware multi-objective optimization, which is indeed commonly seen in real life, such as fair resource allocation problems and data driven multi-objective optimization problems. This paper aims to illuminate and broaden our understanding of multi-objective optimization from the perspective of fairness. To this end, we start with a discussion of user preferences in multi-objective optimization and then explore its relationship to fairness in machine learning and multi-objective optimization. Following the above discussions, representative cases of fairness-aware multiobjective optimization are presented, further elaborating the importance of fairness in traditional multi-objective optimization, data-driven optimization and federated optimization. Finally, challenges and opportunities in fairness-aware multi-objective optimization are addressed. We hope that this article makes a small step forward towards understanding fairness in the context of optimization and promote research interest in fairness-aware multi-objective optimization.
A hallmark of human intelligence is the ability to construct self-contained chunks of knowledge and reuse them in novel combinations for solving different problems. Learning such compositional structures has been a challenge for artificial systems, due to the underlying combinatorial search. To date, research into compositional learning has largely proceeded separately from work on lifelong or continual learning. This dissertation integrated these two lines of work to present a general-purpose framework for lifelong learning of functionally compositional structures. The framework separates the learning into two stages: learning how to combine existing components to assimilate a novel problem, and learning how to adapt the existing components to accommodate the new problem. This separation explicitly handles the trade-off between stability and flexibility. This dissertation instantiated the framework into various supervised and reinforcement learning (RL) algorithms. Supervised learning evaluations found that 1) compositional models improve lifelong learning of diverse tasks, 2) the multi-stage process permits lifelong learning of compositional knowledge, and 3) the components learned by the framework represent self-contained and reusable functions. Similar RL evaluations demonstrated that 1) algorithms under the framework accelerate the discovery of high-performing policies, and 2) these algorithms retain or improve performance on previously learned tasks. The dissertation extended one lifelong compositional RL algorithm to the nonstationary setting, where the task distribution varies over time, and found that modularity permits individually tracking changes to different elements in the environment. The final contribution of this dissertation was a new benchmark for compositional RL, which exposed that existing methods struggle to discover the compositional properties of the environment.
The user persona is a communication tool for designers to generate a mental model that describes the archetype of users. Developing building occupant personas is proven to be an effective method for human-centered smart building design, which considers occupant comfort, behavior, and energy consumption. Optimization of building energy consumption also requires a deep understanding of occupants' preferences and behaviors. The current approaches to developing building occupant personas face a major obstruction of manual data processing and analysis. In this study, we propose and evaluate a machine learning-based semi-automated approach to generate building occupant personas. We investigate the 2015 Residential Energy Consumption Dataset with five machine learning techniques - Linear Discriminant Analysis, K Nearest Neighbors, Decision Tree (Random Forest), Support Vector Machine, and AdaBoost classifier - for the prediction of 16 occupant characteristics, such as age, education, and, thermal comfort. The models achieve an average accuracy of 61% and accuracy over 90% for attributes including the number of occupants in the household, their age group, and preferred usage of heating or cooling equipment. The results of the study show the feasibility of using machine learning techniques for the development of building occupant persona to minimize human effort.
Driver identification is a momentous field of modern decorated vehicles in the controller area network (CAN-BUS) perspective. Many conventional systems are used to identify the driver. One step ahead, most of the researchers use sensor data of CAN-BUS but there are some difficulties because of the variation of the protocol of different models of vehicle. Our aim is to identify the driver through supervised learning algorithms based on driving behavior analysis. To determine the driver, a driver verification technique is proposed that evaluate driving pattern using the measurement of CAN sensor data. In this paper on-board diagnostic (OBD-II) is used to capture the data from the CAN-BUS sensor and the sensors are listed under SAE J1979 statement. According to the service of OBD-II, drive identification is possible. However, we have gained two types of accuracy on a complete data set with 10 drivers and a partial data set with two drivers. The accuracy is good with less number of drivers compared to the higher number of drivers. We have achieved statistically significant results in terms of accuracy in contrast to the baseline algorithm