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Applications of Machine Learning with White-Boxing

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Computing and Artificial Intelligence".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 1408

Special Issue Editor


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Guest Editor
Department of Resorts, Gaming & Golf Management, University of Nevada, Las Vegas, NV 89154, USA
Interests: AI

Special Issue Information

Dear Colleagues,

AI is used to build devices and machines that can learn and mimic cognitive the functions of humans. ML is the discipline that develops and investigates methods for predicting a response variable Y based on data collected on Y and potential predictors or features X1, X2, ..., Xp. If the response Y is binary or categorical with only a few labels, the ML method is called a classifier. If data have no Y or labels, the ML method is referred to as an unsupervised learning method. If the response Y is continuous, the ML methods behave like linear or non-linear regression methods. ML provides the predictions that are needed by AI.

ML prediction methods are called Black-Box routines since they only provide a predicted value, with no explanation or interpretation of results. White-Boxing, another ML method, provides some explanation of how the outputs are related to the features.

This Special Issue aims to explore the cutting-edge applications of White-Box machine learning models in AI systems. It provides a platform for researchers, practitioners, and experts to share their innovative research, methodologies, and insights on the application and implications of White-Box approaches in machine learning.

Dr. Ashok K. Singh
Guest Editor

Manuscript Submission Information

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Keywords

  • machine learning
  • artificial intelligence
  • white-box models
  • interpretability
  • prediction

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Published Papers (1 paper)

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Research

16 pages, 3729 KiB  
Article
Understanding Polymers Through Transfer Learning and Explainable AI
by Luis A. Miccio
Appl. Sci. 2024, 14(22), 10413; https://doi.org/10.3390/app142210413 - 12 Nov 2024
Cited by 1 | Viewed by 1064
Abstract
In this work we study the use of artificial intelligence models, particularly focusing on transfer learning and interpretability, to predict polymer properties. Given the challenges imposed by data scarcity in polymer science, transfer learning offers a promising solution by using learnt features of [...] Read more.
In this work we study the use of artificial intelligence models, particularly focusing on transfer learning and interpretability, to predict polymer properties. Given the challenges imposed by data scarcity in polymer science, transfer learning offers a promising solution by using learnt features of models pre-trained on other datasets. We conducted a comparative analysis of direct modelling and transfer learning-based approaches using a polyacrylates’ glass transitions dataset as a proof-of-concept study. The AI models utilized tokenized SMILES strings to represent polymer structures, with convolutional neural networks processing these representations to predict Tg. To enhance model interpretability, Shapley value analysis was employed to assess the contribution of specific chemical groups to the predictions. The results indicate that while transfer learning provides robust predictive capabilities, direct modelling on polymer-specific data offers superior performance, particularly in capturing the complex interactions influencing Tg. This work highlights the importance of model interpretability and the limitations of applying molecular-level models to polymer systems. Full article
(This article belongs to the Special Issue Applications of Machine Learning with White-Boxing)
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