相关论文: On-the-fly Closed-loop Autonomous Materials Discov…

Imaging, scattering, and spectroscopy are fundamental in understanding and discovering new functional materials. Contemporary innovations in automation and experimental techniques have led to these measurements being performed much faster…

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…

Active learning is a practical field of machine learning that automates the process of selecting which data to label. Current methods are effective in reducing the burden of data labeling but are heavily model-reliant. This has led to the…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and…

Automated machine learning (AutoML) aims to find optimal machine learning solutions automatically given a machine learning problem. It could release the burden of data scientists from the multifarious manual tuning process and enable the…

Data scarcity remains a central challenge in materials discovery, where finding meaningful descriptors and tuning models for generalization is critical but inherently a discrete optimization problem prone to multiple local minima…

Autonomous experimentation has transformed microscopy and materials discovery by enabling closed-loop optimization including imaging and spectroscopy tuning, strucutre property relationship discovery, and exploration of combinatorial…

Autonomous science platforms which make decisions on the fly are fundamentally changing the outlook for materials development. AI-driven schemes can effectively reduce the total number of iterations needed to arrive at the best…

The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…

Deep neural networks ("deep learning") have emerged as a technology of choice to tackle problems in natural language processing, computer vision, speech recognition and gameplay, and in just a few years has led to superhuman level…

Continual Learning (CL) strives to learn incrementally across tasks while mitigating catastrophic forgetting. A key challenge in CL is balancing stability (retaining prior knowledge) and plasticity (learning new tasks). While representative…

Atomic arrangements and local sub-structures fundamentally influence emergent material functionalities. The local structures are conventionally probed using spatially resolved studies and the property correlations are usually deciphered by…

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…

Robot learning is often difficult due to the expense of gathering data. The need for large amounts of data can, and should, be tackled with effective algorithms and leveraging expert information on robot dynamics. Bayesian reinforcement…

Discovering novel materials can be greatly accelerated by iterative machine learning-informed proposal of candidates---active learning. However, standard \emph{global-scope error} metrics for model quality are not predictive of discovery…

Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery. In this…

An essential task of Automated Machine Learning (AutoML) is the problem of automatically finding the pipeline with the best generalization performance on a given dataset. This problem has been addressed with sophisticated black-box…

Machine learning applications in materials science are often hampered by shortage of experimental data. Integration with legacy data from past experiments is a viable way to solve the problem, but complex calibration is often necessary to…