相关论文: MD-HIT: Machine learning for materials property pr…

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…

The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination ($r^2$) between…

Extensive efforts to gather materials data have largely overlooked potential data redundancy. In this study, we present evidence of a significant degree of redundancy across multiple large datasets for various material properties, by…

Despite successful use in a wide variety of disciplines for data analysis and prediction, machine learning (ML) methods suffer from a lack of understanding of the reliability of predictions due to the lack of transparency and black-box…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is thus a pressing question to provide an objective evaluation…

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…

Drift in machine learning refers to the phenomenon where the statistical properties of data or context, in which the model operates, change over time leading to a decrease in its performance. Therefore, maintaining a constant monitoring…

Recent advances in machine learning (ML) methods have led to substantial improvement in materials property prediction against community benchmarks, but an excellent benchmark score may not imply good generalization of performance. Here we…

Microstructure--property relationships are key to effective design of structural materials for advanced applications. Advances in computational methods enabled modeling microstructure-sensitive properties using 3D models (e.g., finite…

We present a machine learning framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of chemically-informed feature engineering and advanced…

We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development…

Software defect prediction heavily relies on the metrics collected from software projects. Earlier studies often used machine learning techniques to build, validate, and improve bug prediction models using either a set of metrics collected…

In recent years, there has been a growing interest in accelerated materials innovation in the context of the process-structure-property chain. In this regard, it is essential to take into account manufacturing processes and tailor materials…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…