相关论文: Interpretable Machine Learning for Materials Desig…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…

We examine the optical properties of a system of nano and micro particles of varying size, shape, and material (including metals and dielectrics, and sub-wavelength and super-wavelength regimes). Training data is generated by numerically…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

This paper reviews machine learning applications and approaches to detection, classification and control of intelligent materials and structures with embedded distributed computation elements. The purpose of this survey is to identify…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

The thermoelastic metamaterial based on a bimaterial hybrid-honeycomb structure, exhibiting simultaneously negative Poisson's ratios and negative thermal expansion coefficients is very promising for various application. This work is…

This paper presents a systematic literature review (SLR) on the explainability and interpretability of machine learning (ML) models within the context of predictive process mining, using the PRISMA framework. Given the rapid advancement of…

Advanced machine learning models have recently achieved high predictive accuracy for weather and climate prediction. However, these complex models often lack inherent transparency and interpretability, acting as "black boxes" that impede…

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution,…

This thesis designs a prediction system based on matrix factorization to predict the classification accuracy of a specific model on a particular dataset. In this thesis, we conduct comprehensive empirical research on more than fifty…

Recent efforts in Machine Learning (ML) interpretability have focused on creating methods for explaining black-box ML models. However, these methods rely on the assumption that simple approximations, such as linear models or decision-trees,…

Understanding the relationship between antibody sequence, structure and function is essential for the design of antibody-based therapeutics and research tools. Recently, machine learning (ML) models mostly based on the application of large…