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 (r2) between ML-predicted materials property values and their known values. A tempting assumption is that models with low error should be effective at guiding materials discovery, […]
Data-driven models are central to scientific discovery. In efforts to achieve state-of-the-art model accuracy, researchers are employing increasingly complex machine learning algorithms that often outperform simple regressions in interpolative settings (e.g. random k-fold cross-validation) but suffer from poor extrapolation performance, portability, and human interpretability, which limits their potential for facilitating novel scientific insight. Here we […]
Accurate uncertainty estimates can significantly improve the performance of iterative design of experiments, as in sequential and reinforcement learning. For many such problems in engineering and the physical sciences, the design task depends on multiple correlated model outputs as objectives and/or constraints. To better solve these problems, we propose a recalibrated bootstrap method to generate […]
The development of transformative technologies for mitigating our global environmental and technological challenges will require significant innovation in the design, development, and manufacturing of advanced materials and chemicals. To achieve this innovation faster than what is possible by traditional human intuition-guided scientific methods, we must transition to a materials informatics-centered paradigm, in which synergies between […]
Machine learning techniques are seeing increased usage for predicting new materials with targeted properties. However, widespread adoption of these techniques is hindered by the relatively greater experimental efforts required to test the predictions. Furthermore, because failed synthesis pathways are rarely communicated, it is difficult to find prior datasets that are sufficient for modeling. This work […]
Over the past several years, the field of materials informatics has grown dramatically. Applications of machine learning (ML) and artificial intelligence (AI) to materials science are now commonplace. As materials informatics has matured from a niche area of research into an established discipline, distinct frontiers of this discipline have come into focus, and best practices […]
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and […]
Data‐driven science and technology have helped achieve meaningful technological advancements in areas such as materials/drug discovery and health care, but efforts to apply high‐end data science algorithms to the areas of glass and ceramics are still limited. Many glass and ceramic researchers are interested in enhancing their work by using more data and data analytics […]
The rapidly growing interest in machine learning (ML) for materials discovery has resulted in a large body of published work. However, only a small fraction of these publications includes confirmation of ML predictions, either via experiment or via physics-based simulations. In this review, we first identify the core components common to materials informatics discovery pipelines, […]
Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications such as printed electronics, organic solar cells, and image sensors. In order to discover new molecules that might show improved charge mobility, combined density functional theory (DFT) and molecular dynamics (MD) calculations were performed, […]
