相关论文: Design of Amine-Functionalized Materials for Direc…

A question of global concern regarding the sustainable future of humankind stems from the effect due to aerosols on the global climate. The quantification of atmospheric aerosols and their relationship to climatic impacts are key to…

Mechanical cloaks are materials engineered to manipulate the elastic response around objects to make them indistinguishable from their homogeneous surroundings. Typically, methods based on material-parameter transformations are used to…

Density is one of the most commonly measured or estimated materials properties, especially for glasses and melts that are of significant interest to many fields, including metallurgy, geology, materials science and sustainable cements.…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…

Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…

Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…

Leveraging unmanned aerial vehicle (UAV) is convenient to collect data from ground sensor. However, in the presence of unknown urban environment, the data collection is subject to the blockage of urban buildings. In this paper, considering…

The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…

The rise of machine learning (ML) systems has exacerbated their carbon footprint due to increased capabilities and model sizes. However, there is scarce knowledge on how the carbon footprint of ML models is actually measured, reported, and…

We present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as alternatives to traditional amine-based solvents, we…

Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…

First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…

Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Heat management is crucial for state-of-the-art applications such as passive radiative cooling, thermally adjustable wearables, and camouflage systems. Their adaptive versions, to cater to varied requirements, lean on the potential of…

Material defects (MD) represent a primary challenge affecting product performance and giving rise to safety issues in related products. The rapid and accurate identification and localization of MD constitute crucial research endeavors in…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…