Machine Learning In Materials Science Research Articles

Prediction and Elucidation of Physical Properties of Polycrystalline Materials Using Multichannel Machine Learning of Electron Backscattering Diffraction

AbstractThe application of machine learning in materials science has yielded several benefits, including the prediction of physical properties and the improvement of experimental efficiency. However, with complex models, such as convolutional neural networks (CNN), learning has become a black box, from which no universal physical knowledge can be obtained. In this study, a highly accurate prediction of the electrical properties of polycrystalline semiconductor thin films is achieved by learning multichannel CNN models from electron backscattering diffraction (EBSD) data, that is band contrasts, grain boundaries, and inverse pole figures. In addition, it examines how the CNN model learned the correlation between the crystallinity, grain boundaries, crystallographic orientation, and carrier mobility by polarizing certain EBSD data and checking the predicted changes in carrier mobility. Physical parameters affecting carrier mobility can be extracted, which is challenging via human image recognition. The methods proposed in this study will not only enable the prediction of electrical properties from EBSD data for all materials but also will contribute to the discovery of complex physical phenomena beyond the limits of human analysis.

Autonomous generation of single photon emitting materials.

The utilization of machine learning in Materials Science underscores the critical importance of the quality and quantity of data in training models effectively. Unlike fields such as image processing and natural language processing, there is limited availability of atomistic datasets, leading to biases in training data. Particularly in the domain of materials discovery, there exists an issue of continuity in atomistic datasets. Experimental data sourced from literature and patents is usually only available for favorable data, resulting in bias in the training dataset. This study focuses on developing a SMILES-based model for generating synthetic datasets of quantum materials using a variational autoencoder. This study centers on the generation of a synthetic dataset of quantum materials specifically for quantum sensing applications, with a focus on two-level quantum molecules that exhibit a dipole blockade. The proposed technique offers an improved sampling algorithm by incorporating newly generated data into the sampling algorithm to create a more normally distributed dataset. Through this technique, the study was able to generate over 1 000 000 candidate quantum materials from a small dataset of only 8000 materials. The generated dataset identified several iodine-containing molecules as promising single photon emitting materials for potential quantum sensing applications.

Exploring the role of machine learning in materials science and engineering

Exploring the role of machine learning in materials science and engineering In this paper, Professor Dane Morgan and Research Scientist Ryan Jacobs, from the University of Wisconsin, Madison, discuss their adventures in the field of machine learning in the areas of materials science and engineering. This paper gives a very brief and inevitably biased overview of machine learning (ML) in Materials Science and Engineering (MS&E), with examples taken from our own work with collaborators. We hope it conveys our excitement about the extraordinary potential of this new area of research. MS&E focuses on developing materials with desired properties. It has led to materials innovations that underlie much of modern society, from the transistors in computers to the batteries in cars and smartphones. In recent decades, major advances in algorithms, computing power, and data access have made ML tools extremely powerful.

Explanatory Machine Learning Accelerates the Design of Graphene-Reinforced Aluminium Matrix Composites with Superior Performance

Addressing the exceptional properties of aluminium alloy composites reinforced with graphene, this study presents an interpretable machine learning approach to aid in the rapid and efficient design of such materials. Initially, data on these composites were gathered and optimised in order to create a dataset of composition/process-property. Several machine learning algorithms were used to train various models. The SHAP method was used to interpret and select the best performing model, which happened to be the CatBoost model. The model achieved accurate predictions of hardness and tensile strength, with coefficients of determination of 0.9597 and 0.9882, respectively, and average relative errors of 6.02% and 5.01%, respectively. The results obtained from the SHAP method unveiled the correlation between the composition, process and properties of aluminium alloy composites reinforced with graphene. By comparing the predicted and experimental data in this study, all machine learning models exhibited prediction errors within 10%, confirming their ability to generalise. This study offers valuable insights and support for designing high-performance aluminium matrix composites reinforced with graphene and showcases the implementation of machine learning in materials science.

(Invited) Machine Learning for Solid-State Batteries – Progress Versus Hype

Machine learning in materials science and solid-state batteries are two topics that have captured the imagination of researchers in recent years. Therefore, it is unsurprising that many researchers have attempted to apply the advances in ML to the discovery and study of materials for solid-state batteries. In this talk, I will discuss the importance of going back to fundamentals in the application of ML to materials for solid-state batteries, in particular, the critical solid electrolyte component and its interfaces. I will highlight areas where ML has had a transformative impact on our understanding and discovery of solid electrolytes, and what are some of the remaining challenges that remain to be surmounted.

Foundry-ML: a Platform for FAIR Machine Learning in Materials Science.

Foundry-ML: a Platform for FAIR Machine Learning in Materials Science.

Data quantity governance for machine learning in materials science.

Data-driven machine learning (ML) is widely employed in the analysis of materials structure-activity relationships, performance optimization and materials design due to its superior ability to reveal latent data patterns and make accurate prediction. However, because of the laborious process of materials data acquisition, ML models encounter the issue of the mismatch between a high dimension of feature space and a small sample size (for traditional ML models) or the mismatch between model parameters and sample size (for deep-learning models), usually resulting in terrible performance. Here, we review the efforts for tackling this issue via feature reduction, sample augmentation and specific ML approaches, and show that the balance between the number of samples and features or model parameters should attract great attention during data quantity governance. Following this, we propose a synergistic data quantity governance flow with the incorporation of materials domain knowledge. After summarizing the approaches to incorporating materials domain knowledge into the process of ML, we provide examples of incorporating domain knowledge into governance schemes to demonstrate the advantages of the approach and applications. The work paves the way for obtaining the required high-quality data to accelerate materials design and discovery based on ML.

Machine learning for materials science: Barriers to broader adoption

Machine learning is on a bit of a tear right now, with advances that are infiltrating nearly every aspect of our lives. In the domain of materials science, this wave seems to be growing into a tsunami. Yet, there are still real hurdles that we face to maximize its benefit. This Matter of Opinion, crafted as a result of a workshop hosted by researchers at Sandia National Laboratories and attended by a cadre of luminaries, briefly summarizes our perspective on these barriers. By recognizing these problems in a community forum, we can share the burden of their resolution together with a common purpose and coordinated effort. Machine learning is on a bit of a tear right now, with advances that are infiltrating nearly every aspect of our lives. In the domain of materials science, this wave seems to be growing into a tsunami. Yet, there are still real hurdles that we face to maximize its benefit. This Matter of Opinion, crafted as a result of a workshop hosted by researchers at Sandia National Laboratories and attended by a cadre of luminaries, briefly summarizes our perspective on these barriers. By recognizing these problems in a community forum, we can share the burden of their resolution together with a common purpose and coordinated effort.

News Article

Possible impacts of Large Language Models on X-ray spectroscopy (March 17, 2023). Recent announcement of releasing OpenAI's Generative Pretrained Transformer 4 (GPT-4) could mark the beginning of a new era of the practical application of artificial intelligence. Compared with the previous versions of OpenAI's Large Language Models (LLM), its function in handling the images even in the text-based chat system is surprising. In the presentation, which has been archived as a Youtube video (https://www.youtube.com/live/outcGtbnMuQ?feature=share), the chat system can handle a screenshot image of a handwriting note with some sketch, and can instantly transform it into an html code. Then one can create a new Web page. In addition, the reasoning ability has been upgraded considerably from the previous version, which had not been very good; previous ChatGPT seems to give the correct answer only to 26% of the junior high school level mathematics problems (see, for example, Simon Frieder et al., “Mathematical Capabilities of ChatGPT”, https://arxiv.org/abs/2301.13867). The new version seems to be much better and is now quite good at the tax calculation and the bar exam problem. Generally, the ability of text-based job has become further better than ever. The number of characters that can be handled has increased, and overall processing has become higher quality. One of the recent interesting discussions on the application of artificial intelligence to spectroscopy has been described in the article, by Jerome Workman, Jr., and Howard Mark, “Artificial Intelligence in Analytical Spectroscopy, Part I: Basic Concepts and Discussion”, Spectroscopy, 38, (2), 13–22 (2023). https://doi.org/10.56530/spectroscopy.og4284z8. Some of the related contents have been also discussed in the podcast, Analytically Speaking Podcast Episode 9, “Automating Advanced Chemometric Methods for Data Processing” (https://www.spectroscopyonline.com/view/ep-9-automating-advanced-chemometric-methods-for-data-processing). As the present artificial intelligence is more powerful in handling billions of images, for a while, image-based scientific applications could be preceding (see, for example, Lei Zhang and Shaofeng Shao, “Image-based machine learning for materials science”, Journal of Applied Physics 132, 100701 (2022). https://doi.org/10.1063/5.0087381; Samantha Phan and Christine K. Luscombe, “Recent trends in marine microplastic modeling and machine learning tools: Potential for long-term microplastic monitoring”, Journal of Applied Physics 133, 020701 (2023). https://doi.org/10.1063/5.0126358). On the same day of the announcement of GPT-4, Anthropic Inc, which is a rival company founded by former Open AI employees, released Claude. It has been tested in private systems on systems such as Notion, Quora, and DuckDuckGo, and has been very well received. The LLM and its application such as chatbots will be used more frequently than before. On the other hand, the system is like a black box, and therefore we will need to be careful when considering some real use (see, for example, Noah Giansiracusa, “Three Easy Ways to Make AI Chatbots Safer”, Scientific American, March 17, 2023, https://www.scientificamerican.com/article/three-easy-ways-to-make-ai-chatbots-safer/).

Machine Learning Enabled Image Analysis of Time-Temperature Sensing Colloidal Arrays.

Smart, responsive materials are required in various advanced applications ranging from anti-counterfeiting to autonomous sensing. Colloidal crystals are a versatile material class for optically based sensing applications owing to their photonic stopband. A careful combination of materials synthesis and colloidal mesostructure rendered such systems helpful in responding to stimuli such as gases, humidity, or temperature. Here, an approach is demonstrated to simultaneously and independently measure the time and temperature solely based on the inherent material properties of complex colloidal crystal mixtures. An array of colloidal crystals, each featuring unique film formation kinetics, is fabricated. Combined with machine learning-enabled image analysis, the colloidal crystal arrays can autonomously record isothermal heating events - readout proceeds by acquiring photographs of the applied sensor using a standard smartphone camera. The concept shows how the progressing use of machine learning in materials science has the potential to allow non-classical forms of data acquisition and evaluation. This can provide novel insights into multiparameter systems and simplify applications of novelmaterials.

Machine learning accelerates the materials discovery

As the big data generated by the development of modern experiments and computing technology becomes more and more accessible, the material design method based on machine learning (ML) has opened a new paradigm for materials science research. With its ability to automatically solve complex tasks, machine learning is being used as a new method to help discover the relevance of materials, understand materials' properties, and accelerate the discovery of materials. This paper first introduces the general process of machine learning in materials science. Secondly, the applications of machine learning in material properties prediction, classification and identification, auxiliary micro-scale characterization, phase transformation research and phase diagram construction, process optimization, service behavior evaluation, accelerating the development of computational simulation technology, multi-objective optimization and inverse design of materials are reviewed. Finally, we discuss the main challenges and possible solutions in machine learning, and predict the potential research directions.

Functional Output Regression for Machine Learning in Materials Science.

In recent years, there has been a rapid growth in the use of machine learning in material science. Conventionally, a trained predictive model describes a scalar output variable, such as thermodynamic, electronic, or mechanical properties, as a function of input descriptors that vectorize the compositional or structural features of any given material, such as molecules, chemical compositions, or crystalline systems. In machine learning of material data, on the other hand, the output variable is often given as a function. For example, when predicting the optical absorption spectrum of a molecule, the output variable is a spectral function defined in the wavelength domain. Alternatively, in predicting the microstructure of a polymer nanocomposite, the output variable is given as an image from an electron microscope, which can be represented as a two- or three-dimensional function in the image coordinate system. In this study, we consider two unified frameworks to handle such multidimensional or functional output regressions, which are applicable to a wide range of predictive analyses in material science. The first approach employs generative adversarial networks, which are known to exhibit outstanding performance in various computer vision tasks such as image generation, style transfer, and video generation. We also present another type of statistical modeling inspired by a statistical methodology referred to as functional data analysis. This is an extension of kernel regression to deal with functional outputs, and its simple mathematical structure makes it effective in modeling even with small amounts of data. We demonstrate the proposed methods through several case studies in materials science.

Image-based machine learning for materials science

Materials research studies are dealing with a large number of images, which can now be facilitated via image-based machine learning techniques. In this article, we review recent progress of machine learning-driven image recognition and analysis for the materials and chemical domains. First, the image-based machine learning that facilitates the property prediction of chemicals or materials is discussed. Second, the analysis of nanoscale images including those from a scanning electron microscope and a transmission electron microscope is discussed, which is followed by the discussion about the identification of molecular structures via image recognition. Subsequently, the image-based machine learning works to identify and classify various practical materials such as metal, ceramics, and polymers are provided, and the image recognition for a range of real-scenario device applications such as solar cells is provided in detail. Finally, suggestions and future outlook for image-based machine learning for classification and prediction tasks in the materials and chemical science are presented. This article highlights the importance of the integration of the image-based machine learning method into materials and chemical science and calls for a large-scale deployment of image-based machine learning methods for prediction and classification of images in materials and chemical science.

A Review of Performance Prediction Based on Machine Learning in Materials Science.

With increasing demand in many areas, materials are constantly evolving. However, they still have numerous practical constraints. The rational design and discovery of new materials can create a huge technological and social impact. However, such rational design and discovery require a holistic, multi-stage design process, including the design of the material composition, material structure, material properties as well as process design and engineering. Such a complex exploration using traditional scientific methods is not only blind but also a huge waste of time and resources. Machine learning (ML), which is used across data to find correlations in material properties and understand the chemical properties of materials, is being considered a new way to explore the materials field. This paper reviews some of the major recent advances and applications of ML in the field of properties prediction of materials and discusses the key challenges and opportunities in this cross-cutting area.

Interpretable and Explainable Machine Learning for Materials Science and Chemistry

ConspectusMachine learning has become a common and powerful tool in materials research. As more data become available, with the use of high-performance computing and high-throughput experimentation, machine learning has proven potential to accelerate scientific research and technology development. Though the uptake of data-driven approaches for materials science is at an exciting, early stage, to realize the true potential of machine learning models for successful scientific discovery, they must have qualities beyond purely predictive power. The predictions and inner workings of models should provide a certain degree of explainability by human experts, permitting the identification of potential model issues or limitations, building trust in model predictions, and unveiling unexpected correlations that may lead to scientific insights. In this work, we summarize applications of interpretability and explainability techniques for materials science and chemistry and discuss how these techniques can improve the outcome of scientific studies. We start by defining the fundamental concepts of interpretability and explainability in machine learning and making them less abstract by providing examples in the field. We show how interpretability in scientific machine learning has additional constraints compared to general applications. Building upon formal definitions in machine learning, we formulate the basic trade-offs among the explainability, completeness, and scientific validity of model explanations in scientific problems. In the context of these trade-offs, we discuss how interpretable models can be constructed, what insights they provide, and what drawbacks they have. We present numerous examples of the application of interpretable machine learning in a variety of experimental and simulation studies, encompassing first-principles calculations, physicochemical characterization, materials development, and integration into complex systems. We discuss the varied impacts and uses of interpretabiltiy in these cases according to the nature and constraints of the scientific study of interest. We discuss various challenges for interpretable machine learning in materials science and, more broadly, in scientific settings. In particular, we emphasize the risks of inferring causation or reaching generalization by purely interpreting machine learning models and the need for uncertainty estimates for model explanations. Finally, we showcase a number of exciting developments in other fields that could benefit interpretability in material science problems. Adding interpretability to a machine learning model often requires no more technical know-how than building the model itself. By providing concrete examples of studies (many with associated open source code and data), we hope that this Account will encourage all practitioners of machine learning in materials science to look deeper into their models.

Machine learning in energy storage materials

AbstractWith its extremely strong capability of data analysis, machine learning has shown versatile potential in the revolution of the materials research paradigm. Here, taking dielectric capacitors and lithium‐ion batteries as two representative examples, we review substantial advances of machine learning in the research and development of energy storage materials. First, a thorough discussion of the machine learning framework in materials science is presented. Then, we summarize the applications of machine learning from three aspects, including discovering and designing novel materials, enriching theoretical simulations, and assisting experimentation and characterization. Finally, a brief outlook is highlighted to spark more insights on the innovative implementation of machine learning in materials science.

Advancement of machine learning in materials science

Our national economy is based on materials, and the discovery of novel materials is critical to the advancement of modern science and technological innovation. Due to the disadvantages of high cost, longer time, and high contingency, old experimental methods are no longer appropriate for the research of new materials. Machine learning has gotten a lot of attention recently, thanks to the rapid development of the data-driven method that has a lot of potentials. Machine learning considerably increases precision and efficiency in material science research and creates chances for the production of new materials and the study of basic theory. Machine learning applications in material science research have grown exponentially in the last decade, particularly in the synthesis and design of new materials, property prediction, microstructure characterization, and the enhancement of material computation and simulation methods. This paper describes the ideas, workflows, and common algorithms of machine learning, as well as the research focus and application progress of machine learning technology in the field of materials science.

Machine Learning-Driven Biomaterials Evolution.

Biomaterials is an exciting and dynamic field, which uses a collection of diverse materials to achieve desired biological responses. While there is constant evolution and innovation in materials with time, biomaterials research has been hampered by the relatively long development period required. In recent years, driven by the need to accelerate materials development, the applications of machine learning in materials science has progressed in leaps and bounds. The combination of machine learning with high-throughput theoretical predictions and high-throughput experiments (HTE) has shifted the traditional Edisonian (trial and error) paradigm to a data-driven paradigm. In this review, each type of biomaterial and their key properties and use cases are systematically discussed, followed by how machine learning can be applied in the development and design process. The discussions are classified according to various types of materials used including polymers, metals, ceramics, and nanomaterials, and implants using additive manufacturing. Last, the current gaps and potential of machine learning to further aid biomaterials discovery and application are also discussed.

Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet

As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials Optimal Descriptor Network (MODNet) method and architecture against the recently released MatBench v0.1, a curated test suite of materials datasets. MODNet is shown to outperform current leaders on 6 of the 13 tasks, while closely matching the current leaders on a further 2 tasks; MODNet performs particularly well when the number of samples is below 10 000. Attention is paid to two topics of concern when benchmarking models. First, we encourage the reporting of a more diverse set of metrics as it leads to a more comprehensive and holistic comparison of model performance. Second, an equally important task is the uncertainty assessment of a model towards a target domain. Significant variations in validation errors can be observed, depending on the imbalance and bias in the training set (i.e., similarity between training and application space). By using an ensemble MODNet model, confidence intervals can be built and the uncertainty on individual predictions can be quantified. Imbalance and bias issues are often overlooked, and yet are important for successful real-world applications of machine learning in materials science and condensed matter.

Catalyze Materials Science with Machine Learning

Discovering and understanding new materials with desired properties are at the heart of materials science research, and machine learning (ML) has recently offered special shortcuts to the ultimate goal. Thanks to the nourishment of computer hardware and computational chemistry, the development of calculated scientific data repositories could fuel the ML models to investigate the vast materials space. At this moment, understanding this revolutionary paradigm is urgent, and this Review aims to deliver comprehensive information about the collaboration of ML with materials science. This Review summarizes recent achievements in catalysts design, which can be benefitted from ML because of the complex nature of catalytic reactions and vast candidate materials space. ML models for catalyst design could be transferred to applications in other domains and vice versa. The basic concepts of ML algorithms and practical guides to materials scientists are also demonstrated. Moreover, challenges and strategies of applying ML are discussed, which should be addressed collaboratively between materials scientists and ML communities. Ultimate integrations of ML in materials science are expected to accelerate the design, discovery, optimization, and interpretation of materials in both industry and academia, and this Review hopes to be the informative base camp for that journey.