pwc-archive/papers-with-abstracts huggingface dataset:
Cross-Modality Clustering-based Self-Labeling for Multimodal Data Classification
Authors: Paweł Zyblewski, Leandro L. Minku
Date: 2024-08-05 00:00:00
Tasks: Clustering

Technological advances facilitate the ability to acquire multimodal data, posing a challenge for recognition systems while also providing an opportunity to use the heterogeneous nature of the information to increase the generalization capability of models. An often overlooked issue is the cost of the labeling process, which is typically high due to the need for a significant investment in time and money associated with human experts. Existing semi-supervised learning methods often focus on operating in the feature space created by the fusion of available modalities, neglecting the potential for cross-utilizing complementary information available in each modality. To address this problem, we propose Cross-Modality Clustering-based Self-Labeling (CMCSL). Based on a small set of pre-labeled data, CMCSL groups instances belonging to each modality in the deep feature space and then propagates known labels within the resulting clusters. Next, information about the instances' class membership in each modality is exchanged based on the Euclidean distance to ensure more accurate labeling. Experimental evaluation conducted on 20 datasets derived from the MM-IMDb dataset indicates that cross-propagation of labels between modalities -- especially when the number of pre-labeled instances is small -- can allow for more reliable labeling and thus increase the classification performance in each modality.
Operational range bounding of spectroscopy models with anomaly detection
Authors: Luís F. Simões, Pierluigi Casale, Marília Felismino, Kai Hou Yip, Ingo P. Waldmann, Giovanna Tinetti, Theresa Lueftinger
Date: 2024-08-05 00:00:00
Tasks: Anomaly Detection

Safe operation of machine learning models requires architectures that explicitly delimit their operational ranges. We evaluate the ability of anomaly detection algorithms to provide indicators correlated with degraded model performance. By placing acceptance thresholds over such indicators, hard boundaries are formed that define the model's coverage. As a use case, we consider the extraction of exoplanetary spectra from transit light curves, specifically within the context of ESA's upcoming Ariel mission. Isolation Forests are shown to effectively identify contexts where prediction models are likely to fail. Coverage/error trade-offs are evaluated under conditions of data and concept drift. The best performance is seen when Isolation Forests model projections of the prediction model's explainability SHAP values.
AI-Driven Strategies for Reducing Student Withdrawal -- A Study of EMU Student Stopout
Authors: Yan Zhao, Amy Otteson
Date: 2024-08-05 00:00:00

Not everyone who enrolls in college will leave with a certificate or degree, but the number of people who drop out or take a break is much higher than experts previously believed. In December 2013, there were 29 million people with some college education but no degree. That number jumped to 36 million by December of 2018, according to a new report from the National Student Clearinghouse Research Center[1]. It is imperative to understand the underlying factors contributing to student withdrawal and to assist decision-makers to identify effective strategies to prevent it. By analyzing the characteristics and educational pathways of the stopout student population, our aim is to provide actionable insights that can benefit institutions facing similar challenges. Eastern Michigan University (EMU) faces significant challenges in student retention, with approximately 55% of its undergraduate students not completing their degrees within six years. As an institution committed to student success, EMU conducted a comprehensive study of student withdrawals to understand the influencing factors. And the paper revealed a high correlation between certain factors and withdrawals, even in the early stages of university attendance. Based on these findings, we developed a predictive model that employs artificial intelligence techniques to assess the potential risk that students abandon their studies. These models enable universities to implement early intervention strategies, support at-risk students, and improve overall higher education success.
On Using Quasirandom Sequences in Machine Learning for Model Weight Initialization
Authors: Andriy Miranskyy, Adam Sorrenti, Viral Thakar
Date: 2024-08-05 00:00:00

The effectiveness of training neural networks directly impacts computational costs, resource allocation, and model development timelines in machine learning applications. An optimizer's ability to train the model adequately (in terms of trained model performance) depends on the model's initial weights. Model weight initialization schemes use pseudorandom number generators (PRNGs) as a source of randomness. We investigate whether substituting PRNGs for low-discrepancy quasirandom number generators (QRNGs) -- namely Sobol' sequences -- as a source of randomness for initializers can improve model performance. We examine Multi-Layer Perceptrons (MLP), Convolutional Neural Networks (CNN), Long Short-Term Memory (LSTM), and Transformer architectures trained on MNIST, CIFAR-10, and IMDB datasets using SGD and Adam optimizers. Our analysis uses ten initialization schemes: Glorot, He, Lecun (both Uniform and Normal); Orthogonal, Random Normal, Truncated Normal, and Random Uniform. Models with weights set using PRNG- and QRNG-based initializers are compared pairwise for each combination of dataset, architecture, optimizer, and initialization scheme. Our findings indicate that QRNG-based neural network initializers either reach a higher accuracy or achieve the same accuracy more quickly than PRNG-based initializers in 60% of the 120 experiments conducted. Thus, using QRNG-based initializers instead of PRNG-based initializers can speed up and improve model training.
MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction
Authors: Jun-Hyung Park, Yeachan Kim, Mingyu Lee, Hyuntae Park, SangKeun Lee
Date: 2024-07-09 00:00:00
Tasks: Molecular Property Prediction, Property Prediction, Representation Learning

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning, which involves pre-training Transformers on SMILES sequences -- textual descriptors of molecules. Despite its success in molecular property prediction, current practices often lead to overfitting and limited scalability due to early convergence. In this paper, we introduce a novel chemical language representation learning framework, called MolTRES, to address these issues. MolTRES incorporates generator-discriminator training, allowing the model to learn from more challenging examples that require structural understanding. In addition, we enrich molecular representations by transferring knowledge from scientific literature by integrating external materials embedding. Experimental results show that our model outperforms existing state-of-the-art models on popular molecular property prediction tasks.
An Agile Adaptation Method for Multi-mode Vehicle Communication Networks
Authors: Shiwen He, Kanghong Chen, Shiyue Huang, Wei Huang, Zhenyu An
Date: 2024-07-18 00:00:00
Tasks: Q-Learning, reinforcement-learning, Reinforcement Learning

This paper focuses on discovering the impact of communication mode allocation on communication efficiency in the vehicle communication networks. To be specific, Markov decision process and reinforcement learning are applied to establish an agile adaptation mechanism for multi-mode communication devices according to the driving scenarios and business requirements. Then, Q-learning is used to train the agile adaptation reinforcement learning model and output the trained model. By learning the best actions to take in different states to maximize the cumulative reward, and avoiding the problem of poor adaptation effect caused by inaccurate delay measurement in unstable communication scenarios. The experiments show that the proposed scheme can quickly adapt to dynamic vehicle networking environment, while achieving high concurrency and communication efficiency.
MiranDa: Mimicking the Learning Processes of Human Doctors to Achieve Causal Inference for Medication Recommendation
Authors: Ziheng Wang, Xinhe Li, Haruki Momma, Ryoichi Nagatomi
Date: 2024-07-23 00:00:00
Tasks: Causal Inference, counterfactual

To enhance therapeutic outcomes from a pharmacological perspective, we propose MiranDa, designed for medication recommendation, which is the first actionable model capable of providing the estimated length of stay in hospitals (ELOS) as counterfactual outcomes that guide clinical practice and model training. In detail, MiranDa emulates the educational trajectory of doctors through two gradient-scaling phases shifted by ELOS: an Evidence-based Training Phase that utilizes supervised learning and a Therapeutic Optimization Phase grounds in reinforcement learning within the gradient space, explores optimal medications by perturbations from ELOS. Evaluation of the Medical Information Mart for Intensive Care III dataset and IV dataset, showcased the superior results of our model across five metrics, particularly in reducing the ELOS. Surprisingly, our model provides structural attributes of medication combinations proved in hyperbolic space and advocated "procedure-specific" medication combinations. These findings posit that MiranDa enhanced medication efficacy. Notably, our paradigm can be applied to nearly all medical tasks and those with information to evaluate predicted outcomes. The source code of the MiranDa model is available at https://github.com/azusakou/MiranDa.
Estimating Environmental Cost Throughout Model's Adaptive Life Cycle
Authors: Vishwesh Sangarya, Richard Bradford, Jung-eun Kim
Date: 2024-07-23 00:00:00

With the rapid increase in the research, development, and application of neural networks in the current era, there is a proportional increase in the energy needed to train and use models. Crucially, this is accompanied by the increase in carbon emissions into the environment. A sustainable and socially beneficial approach to reducing the carbon footprint and rising energy demands associated with the modern age of AI/deep learning is the adaptive and continuous reuse of models with regard to changes in the environment of model deployment or variations/changes in the input data. In this paper, we propose PreIndex, a predictive index to estimate the environmental and compute resources associated with model retraining to distributional shifts in data. PreIndex can be used to estimate environmental costs such as carbon emissions and energy usage when retraining from current data distribution to new data distribution. It also correlates with and can be used to estimate other resource indicators associated with deep learning, such as epochs, gradient norm, and magnitude of model parameter change. PreIndex requires only one forward pass of the data, following which it provides a single concise value to estimate resources associated with retraining to the new distribution shifted data. We show that PreIndex can be reliably used across various datasets, model architectures, different types, and intensities of distribution shifts. Thus, PreIndex enables users to make informed decisions for retraining to different distribution shifts and determine the most cost-effective and sustainable option, allowing for the reuse of a model with a much smaller footprint in the environment. The code for this work is available here: https://github.com/JEKimLab/AIES2024PreIndex
Building a Domain-specific Guardrail Model in Production
Authors: Mohammad Niknazar, Paul V Haley, Latha Ramanan, Sang T. Truong, Yedendra Shrinivasan, Ayan Kumar Bhowmick, Prasenjit Dey, Ashish Jagmohan, Hema Maheshwari, Shom Ponoth, Robert Smith, Aditya Vempaty, Nick Haber, Sanmi Koyejo, Sharad Sundararajan
Date: 2024-07-24 00:00:00
Tasks: Benchmarking, Language Modelling, model

Generative AI holds the promise of enabling a range of sought-after capabilities and revolutionizing workflows in various consumer and enterprise verticals. However, putting a model in production involves much more than just generating an output. It involves ensuring the model is reliable, safe, performant and also adheres to the policy of operation in a particular domain. Guardrails as a necessity for models has evolved around the need to enforce appropriate behavior of models, especially when they are in production. In this paper, we use education as a use case, given its stringent requirements of the appropriateness of content in the domain, to demonstrate how a guardrail model can be trained and deployed in production. Specifically, we describe our experience in building a production-grade guardrail model for a K-12 educational platform. We begin by formulating the requirements for deployment to this sensitive domain. We then describe the training and benchmarking of our domain-specific guardrail model, which outperforms competing open- and closed- instruction-tuned models of similar and larger size, on proprietary education-related benchmarks and public benchmarks related to general aspects of safety. Finally, we detail the choices we made on architecture and the optimizations for deploying this service in production; these range across the stack from the hardware infrastructure to the serving layer to language model inference optimizations. We hope this paper will be instructive to other practitioners looking to create production-grade domain-specific services based on generative AI and large language models.
Ontology of Belief Diversity: A Community-Based Epistemological Approach
Authors: Tyler Fischella, Erin Van Liemt, Qiuyi, Zhang
Date: 2024-07-25 00:00:00
Tasks: Diversity, Fairness, Sentiment Analysis

AI applications across classification, fairness, and human interaction often implicitly require ontologies of social concepts. Constructing these well, especially when there are many relevant categories, is a controversial task but is crucial for achieving meaningful inclusivity. Here, we focus on developing a pragmatic ontology of belief systems, which is a complex and often controversial space. By iterating on our community-based design until mutual agreement is reached, we found that epistemological methods were best for categorizing the fundamental ways beliefs differ, maximally respecting our principles of inclusivity and brevity. We demonstrate our methodology's utility and interpretability via user studies in term annotation and sentiment analysis experiments for belief fairness in language models.
Faculty Perspectives on the Potential of RAG in Computer Science Higher Education
Authors: Sagnik Dakshit
Date: 2024-07-28 00:00:00
Tasks: RAG, Retrieval-augmented Generation

The emergence of Large Language Models (LLMs) has significantly impacted the field of Natural Language Processing and has transformed conversational tasks across various domains because of their widespread integration in applications and public access. The discussion surrounding the application of LLMs in education has raised ethical concerns, particularly concerning plagiarism and policy compliance. Despite the prowess of LLMs in conversational tasks, the limitations of reliability and hallucinations exacerbate the need to guardrail conversations, motivating our investigation of RAG in computer science higher education. We developed Retrieval Augmented Generation (RAG) applications for the two tasks of virtual teaching assistants and teaching aids. In our study, we collected the ratings and opinions of faculty members in undergraduate and graduate computer science university courses at various levels, using our personalized RAG systems for each course. This study is the first to gather faculty feedback on the application of LLM-based RAG in education. The investigation revealed that while faculty members acknowledge the potential of RAG systems as virtual teaching assistants and teaching aids, certain barriers and features are suggested for their full-scale deployment. These findings contribute to the ongoing discussion on the integration of advanced language models in educational settings, highlighting the need for careful consideration of ethical implications and the development of appropriate safeguards to ensure responsible and effective implementation.
Using a CNN Model to Assess Paintings' Creativity
Authors: Zhehan Zhang, Meihua Qian, Li Luo, Qianyi Gao, Xianyong Wang, Ripon Saha, Xinxin Song
Date: 2024-08-02 00:00:00
Tasks: model

Assessing artistic creativity has long challenged researchers, with traditional methods proving time-consuming. Recent studies have applied machine learning to evaluate creativity in drawings, but not paintings. Our research addresses this gap by developing a CNN model to automatically assess the creativity of human paintings. Using a dataset of six hundred paintings by professionals and children, our model achieved 90% accuracy and faster evaluation times than human raters. This approach demonstrates the potential of machine learning in advancing artistic creativity assessment, offering a more efficient alternative to traditional methods.
NeuralFactors: A Novel Factor Learning Approach to Generative Modeling of Equities
Authors: Achintya Gopal
Date: 2024-08-02 00:00:00
Tasks: Computational Efficiency, Portfolio Optimization

The use of machine learning for statistical modeling (and thus, generative modeling) has grown in popularity with the proliferation of time series models, text-to-image models, and especially large language models. Fundamentally, the goal of classical factor modeling is statistical modeling of stock returns, and in this work, we explore using deep generative modeling to enhance classical factor models. Prior work has explored the use of deep generative models in order to model hundreds of stocks, leading to accurate risk forecasting and alpha portfolio construction; however, that specific model does not allow for easy factor modeling interpretation in that the factor exposures cannot be deduced. In this work, we introduce NeuralFactors, a novel machine-learning based approach to factor analysis where a neural network outputs factor exposures and factor returns, trained using the same methodology as variational autoencoders. We show that this model outperforms prior approaches both in terms of log-likelihood performance and computational efficiency. Further, we show that this method is competitive to prior work in generating realistic synthetic data, covariance estimation, risk analysis (e.g., value at risk, or VaR, of portfolios), and portfolio optimization. Finally, due to the connection to classical factor analysis, we analyze how the factors our model learns cluster together and show that the factor exposures could be used for embedding stocks.
Adaptive Planning with Generative Models under Uncertainty
Authors: Pascal Jutras-Dubé, Ruqi Zhang, Aniket Bera
Date: 2024-08-02 00:00:00
Tasks: Autonomous Navigation, Decision Making, OpenAI Gym

Planning with generative models has emerged as an effective decision-making paradigm across a wide range of domains, including reinforcement learning and autonomous navigation. While continuous replanning at each timestep might seem intuitive because it allows decisions to be made based on the most recent environmental observations, it results in substantial computational challenges, primarily due to the complexity of the generative model's underlying deep learning architecture. Our work addresses this challenge by introducing a simple adaptive planning policy that leverages the generative model's ability to predict long-horizon state trajectories, enabling the execution of multiple actions consecutively without the need for immediate replanning. We propose to use the predictive uncertainty derived from a Deep Ensemble of inverse dynamics models to dynamically adjust the intervals between planning sessions. In our experiments conducted on locomotion tasks within the OpenAI Gym framework, we demonstrate that our adaptive planning policy allows for a reduction in replanning frequency to only about 10% of the steps without compromising the performance. Our results underscore the potential of generative modeling as an efficient and effective tool for decision-making.
Can multivariate Granger causality detect directed connectivity of a multistable and dynamic biological decision network model?
Authors: Abdoreza Asadpour, KongFatt Wong-Lin
Date: 2024-08-02 00:00:00

Extracting causal connections can advance interpretable AI and machine learning. Granger causality (GC) is a robust statistical method for estimating directed influences (DC) between signals. While GC has been widely applied to analysing neuronal signals in biological neural networks and other domains, its application to complex, nonlinear, and multistable neural networks is less explored. In this study, we applied time-domain multi-variate Granger causality (MVGC) to the time series neural activity of all nodes in a trained multistable biologically based decision neural network model with real-time decision uncertainty monitoring. Our analysis demonstrated that challenging two-choice decisions, where input signals could be closely matched, and the appropriate application of fine-grained sliding time windows, could readily reveal the original model's DC. Furthermore, the identified DC varied based on whether the network had correct or error decisions. Integrating the identified DC from different decision outcomes recovered most of the original model's architecture, despite some spurious and missing connectivity. This approach could be used as an initial exploration to enhance the interpretability and transparency of dynamic multistable and nonlinear biological or AI systems by revealing causal connections throughout different phases of neural network dynamics and outcomes.
A Structured Framework for Predicting Sustainable Aviation Fuel Properties using Liquid-Phase FTIR and Machine Learning
Authors: Ana E. Comesana, Sharon S. Chen, Kyle E. Niemeyer, Vi H. Rapp
Date: 2024-08-02 00:00:00
Tasks: Property Prediction, Specificity

Sustainable aviation fuels have the potential for reducing emissions and environmental impact. To help identify viable sustainable aviation fuels and accelerate research, several machine learning models have been developed to predict relevant physiochemical properties. However, many of the models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that have limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid-phase FTIR spectra measurements can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 mL of sample. The method first decomposes FTIR spectra into fundamental building blocks using Non-negative Matrix Factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15C, and kinematic viscosity at -20C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict properties while enabling interpretation of relationships between compositional elements of a fuel, such as functional groups or chemical classes, and its properties. To support sustainable aviation fuel research and development, the models and data are available on an interactive web tool.