相关论文: Material synthesis through simulations guided by m…

Probabilistic mixture models have been widely used for different machine learning and pattern recognition tasks such as clustering, dimensionality reduction, and classification. In this paper, we focus on trying to solve the most common…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…

Software reuse has long been recognized as a critical and widely studied topic in software engineering, offering substantial benefits in reducing development costs, improving software quality, and enhancing operational efficiency. This…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…

Applied machine learning (ML) has rapidly spread throughout the physical sciences; in fact, ML-based data analysis and experimental decision-making has become commonplace. We suggest a shift in the conversation from proving that ML can be…

In this paper, we propose a new mathematical optimization approach to make decisions on the optimal design of a logistic system to produce biogas from waste. We provide an integrated model that allows decision makers to optimally determine…

Advanced engineering materials design involves the exploration of massive multidimensional feature spaces, the correlation of materials properties and the processing parameters derived from disparate sources. The search for alternative…

Accurate waste disposal, at the point of disposal, is crucial to fighting climate change. When materials that could be recycled or composted get diverted into landfills, they cause the emission of potent greenhouse gases such as methane.…

With the recent growth in data availability and complexity, and the associated outburst of elaborate modelling approaches, model selection tools have become a lifeline, providing objective criteria to deal with this increasingly challenging…

Despite enormous efforts over the last decades to establish the relationship between concrete proportioning and strength, a robust knowledge-based model for accurate concrete strength predictions is still lacking. As an alternative to…

Machine learning-based inverse materials discovery has attracted enormous attention recently due to its flexibility in dealing with black box models. Yet, many metaheuristic algorithms are not as widely applied to materials discovery…

Machine learning offers attractive solutions to challenging image processing tasks. Tedious development and parametrization of algorithmic solutions can be replaced by training a convolutional neural network or a random forest with a high…

The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…

Advanced manufacturing with new bio-derived materials can be achieved faster and more economically with first-principle-based artificial intelligence and machine learning (AI/ML)-derived models and process optimization. Not only is this…

We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…

Numerical optimization of complex systems benefits from the technological development of computing platforms in the last twenty years. Unfortunately, this is still not enough, and a large computational time is still necessary when…

The increasing number of product reviews posted online is a gold mine for designers to know better about the products they develop, by capturing the voice of customers, and to improve these products accordingly. In the meantime, product…

Laser material processing has emerged as a versatile and indispensable tool in various industries, including manufacturing, healthcare, and materials science. However, the interaction of a lasers with surfaces is highly dependent on a large…