Gaussian process regression for materials and molecules
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …
methods in computational materials science and chemistry. The focus of the present review …
Machine learning in energy storage materials
With its extremely strong capability of data analysis, machine learning has shown versatile
potential in the revolution of the materials research paradigm. Here, taking dielectric …
potential in the revolution of the materials research paradigm. Here, taking dielectric …
Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater
Z Liu, Y Lan, J Jia, Y Geng, X Dai, L Yan, T Hu… - Nature …, 2022 - nature.com
By integrating multi-scale computational simulation with photo-regulated macromolecular
synthesis, this study presents a new paradigm for smart design while customizing polymeric …
synthesis, this study presents a new paradigm for smart design while customizing polymeric …
Advancing Predictive Risk Assessment of Chemicals via Integrating Machine Learning, Computational Modeling, and Chemical/Nano‐Quantitative Structure‐Activity …
AV Singh, M Varma, M Rai… - Advanced Intelligent …, 2024 - Wiley Online Library
The escalating use of novel chemicals and nanomaterials (NMs) across diverse sectors
underscores the need for advanced risk assessment methods to safeguard human health …
underscores the need for advanced risk assessment methods to safeguard human health …
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review
LE Vivanco-Benavides, CL Martínez-González… - Computational Materials …, 2022 - Elsevier
Abstract Machine learning has proven to be technically flexible in recent years, which allows
it to be successfully implemented in problems in various areas of knowledge. Carbon …
it to be successfully implemented in problems in various areas of knowledge. Carbon …
[HTML][HTML] Understanding contact electrification at water/polymer interface
Contact electrification (CE) involves a complex interplay of physical interactions in realistic
material systems. For this reason, scientific consensus on the qualitative and quantitative …
material systems. For this reason, scientific consensus on the qualitative and quantitative …
Reversible assembly of nanoparticles: theory, strategies and computational simulations
The significant advances in synthesis and functionalization have enabled the preparation of
high-quality nanoparticles that have found a plethora of successful applications. The unique …
high-quality nanoparticles that have found a plethora of successful applications. The unique …
AI for dielectric capacitors
Dielectric capacitors, characterized by ultra-high power densities, have been widely used in
Internet of Everything terminals and vigorously developed to improve their energy storage …
Internet of Everything terminals and vigorously developed to improve their energy storage …
Upgrading carbonaceous materials: Coal, tar, pitch, and beyond
Heavy carbonaceous materials (HCMs) such as coal are mostly used for nonrenewable
power generation, while derivatives such as tar and pitch are often discarded by-products …
power generation, while derivatives such as tar and pitch are often discarded by-products …