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Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary approach in computational chemistry and materials science,…
Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…
Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…
Essentials of the scientific discovery process have remained largely unchanged for centuries: systematic human observation of natural phenomena is used to form hypotheses that, when validated through experimentation, are generalized into…
Machine learning in materials science faces challenges due to limited experimental data, as generating synthesis data is costly and time-consuming, especially with in-house experiments. Mining data from existing literature introduces issues…
Physics-informed machine learning (PIML) has emerged as a promising new approach for simulating complex physical and biological systems that are governed by complex multiscale processes for which some data are also available. In some…
Complex numerical weather prediction models incorporate a variety of physical processes, each described by multiple alternative physical schemes with specific parameters. The selection of the physical schemes and the choice of the…
Woven fabrics play an essential role in everyday textiles for clothing/sportswear, water filtration, and retaining walls, to reinforcements in stiff composites for lightweight structures like aerospace, sporting, automotive, and marine…
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…
Concrete manufacturing projects are one of the most common ones for consulting agencies. Because of the highly non-linear dependency of input materials like ash, water, cement, superplastic, etc; with the resultant strength of concrete, it…
Currently, the growth of material data from experiments and simulations is expanding beyond processable amounts. This makes the development of new data-driven methods for the discovery of patterns among multiple lengthscales and time-scales…
Parameter estimation remains a challenging task across many areas of engineering. Because data acquisition can often be costly, limited, or prone to inaccuracies (noise, uncertainty) it is crucial to identify sensor configurations that…
Understanding thermal stress evolution in metal additive manufacturing (AM) is crucial for producing high-quality components. Recent advancements in machine learning (ML) have shown great potential for modeling complex multiphysics problems…
It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…
Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are…
Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…
Deep Material Networks (DMNs) are structure-preserving, mechanistic machine learning models that embed micromechanical principles into their architectures, enabling strong extrapolation capabilities and significant potential to accelerate…
Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…
Applications of machine learning techniques in materials science are often based on two key ingredients, a set of empirical descriptors and a database of a particular material property of interest. The advent of graph neural networks, such…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…