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Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

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Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

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Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…

Complex phenomena are generally modeled with sophisticated simulators that, depending on their accuracy, can be very demanding in terms of computational resources and simulation time. Their time-consuming nature, together with a typically…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

Materials Science · Physics 2018-05-17 Cormac Toher , Corey Oses , Stefano Curtarolo

Machine learning algorithms have been used widely in various applications and areas. To fit a machine learning model into different problems, its hyper-parameters must be tuned. Selecting the best hyper-parameter configuration for machine…

Machine Learning · Computer Science 2022-10-06 Li Yang , Abdallah Shami

Machine learning for molecular property prediction has focused largely on pure compounds, even though many practical applications depend on mixtures with intermolecular interactions. Recent work has expanded the availability of mixture…

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Data scientists seeking a good supervised learning model on a new dataset have many choices to make: they must preprocess the data, select features, possibly reduce the dimension, select an estimation algorithm, and choose hyperparameters…

Machine Learning · Computer Science 2020-06-11 Chengrun Yang , Jicong Fan , Ziyang Wu , Madeleine Udell

Additive manufacturing methods together with topology optimization have enabled the creation of multiscale structures with controlled spatially-varying material microstructure. However, topology optimization or inverse design of such…

Materials Science · Physics 2024-08-28 Harikrishnan Vijayakumaran , Jonathan B. Russ , Glaucio H. Paulino , Miguel A. Bessa

Dimensionality reduction is an effective method for learning high-dimensional data, which can provide better understanding of decision boundaries in human-readable low-dimensional subspace. Linear methods, such as principal component…

Machine Learning · Computer Science 2020-07-09 Koji Maruhashi , Heewon Park , Rui Yamaguchi , Satoru Miyano

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…

Additive manufacturing has become one of the forefront technologies in fabrication, enabling new products impossible to manufacture before. Although many materials exist for additive manufacturing, they typically suffer from performance…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Materials Science · Physics 2022-01-20 Dylan Bayerl , Christopher M. Andolina , Shyam Dwaraknath , Wissam A. Saidi

Heterogeneous but complementary sources of data provide an unprecedented opportunity for developing accurate statistical models of systems. Although the existing methods have shown promising results, they are mostly applicable to situations…

Applications · Statistics 2020-08-18 Feng Wang , Mostafa Reisi Gahrooei , Zhen Zhong , Tao Tang , Jianjun Shi

Despite the extent of recent advances in Machine Learning (ML) and Neural Networks, providing formal guarantees on the behavior of these systems is still an open problem, and a crucial requirement for their adoption in regulated or…

Machine Learning · Computer Science 2024-10-01 Matteo Francobaldi , Michele Lombardi

Machine learning methods are increasingly used to build computationally inexpensive surrogates for complex physical models. The predictive capability of these surrogates suffers when data are noisy, sparse, or time-dependent. As we are…

Machine Learning · Computer Science 2024-05-20 A. Diaw , M. McKerns , I. Sagert , L. G. Stanton , M. S. Murillo

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Computational Physics · Physics 2019-03-12 Bhavya Kailkhura , Brian Gallagher , Sookyung Kim , Anna Hiszpanski , T. Yong-Jin Han

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

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