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We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…
Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work…
To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
The pursuit of advanced polymers for energy technologies, spanning photovoltaics, solid-state batteries, and hydrogen storage, is hindered by fragmented data ecosystems that fail to capture the hierarchical complexity of these materials.…
Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate…
We present a demonstration of the utility of NLP for aiding research into energetic materials and associated systems. The NLP method enables machine understanding of textual data, offering an automated route to knowledge discovery and…
This paper presents an active learning strategy for robotic systems that takes into account task information, enables fast learning, and allows control to be readily synthesized by taking advantage of the Koopman operator representation. We…
This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…
AI-driven materials discovery that couples automated experimentation with algorithmic decision-making requires process aware recipe to property predictors that are accurate, calibrated, and physically admissible. We approach this as a…
Artificial intelligence-based methods are becoming increasingly effective at screening libraries of polymers down to a selection that is manageable for experimental inquiry. The vast majority of presently adopted approaches for polymer…
We report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of organic molecules. The imputer is…
Discovering and optimizing commercially viable materials for clean energy applications typically takes over a decade. Self-driving laboratories that iteratively design, execute, and learn from material science experiments in a fully…
Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
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…
Product Data Management (PDM) aims to provide 'Systems' contributing in industries by electronically maintaining organizational data, improving data repository system, facilitating with easy access to CAD and providing additional…
Most of the knowledge in materials science literature is in the form of unstructured data such as text and images. Here, we present a framework employing natural language processing, which automates text and image comprehension and…
Studying materials informatics from a data mining perspective can be beneficial for manufacturing and other industrial engineering applications. Predictive data mining technique and machine learning algorithm are combined to design a…