Machine learning in energy chemistry: introduction, challenges and perspectives

Abstract

With the development of industrialization, energy has been a critical topic to scientists and engineers over centuries. Due to the complexity of energy chemistry in various aspects, such as materials...

Computational modeling guided design of metal–organic frameworks for photocatalysis – a mini review

“…1b). 1 Due to their highly porous and tunable structures and ultrahigh surface areas, MOFs have already shown great potential for various applications such as in the capture of CO 2 , 2,3 battery materials, [4][5][6][7][8][9][10] water purification, [11][12][13][14] gas sensors and separation, [15][16][17][18] and as various types of catalysts. [19][20][21][22][23] More importantly, MOFs have demonstrated excellent photocatalytic performance in photocatalytic water splitting and CO 2 reduction.…”

NestedAE: interpretable nested autoencoders for multi-scale materials characterization

“…Machine learning algorithms have been used to predict many properties of MHP materials such as formability, perovskite stability, bandgap, and PCE. [11][12][13] In this context, VAE have received a lot of attention in the past couple of years due to their ability to construct latent spaces defined by prior probability distributions which are often supervised for the material or molecule property targeted for prediction. 14 Equipped with an appropriate sampling strategy, one can begin traversing and sampling points from regions of the latent space, and then decode them back to the original feature representation space.…”

MatGPT: A Vane of Materials Informatics from Past, Present, to Future

“…Materials make up the world around us that all fields are inseparable from the application of materials, from housing construction to electronic devices, from vehicles to medical devices. [1][2][3][4] A wide variety of materials, such as metals, plastics, ceramics, and semiconductors, have their own unique physical, chemical, and mechanical properties to meet the application needs of different scenarios. Metals usually have good electronic and thermal conductivity, [5,6] plastics have light weight and plasticity, [7] ceramics have high temperature stability and corrosion resistance, [8,9] and semiconductors play a key role in electronic and photovoltaic devices due to good thermal and photosensitive properties.…”