[HTML][HTML] The interface of machine learning and carbon quantum dots: From coordinated innovative synthesis to practical application in water control and …

M El-Azazy, AI Osman, M Nasr, Y Ibrahim… - Coordination Chemistry …, 2024 - Elsevier
Not long ago, carbon quantum dots (CQDs) came into view as a revolutionary class of
materials, propelling advancements in water remediation and electrochemical technology …

Machine learning for analyses and automation of structural characterization of polymer materials

S Lu, A Jayaraman - Progress in Polymer Science, 2024 - Elsevier
Structural characterization of polymer materials is a major step in the process of creating
complex materials design-structural-property relationships. With growing interests in artificial …

Proton conducting neuromorphic materials and devices

Y Yuan, RK Patel, S Banik, TB Reta, RS Bisht… - Chemical …, 2024 - ACS Publications
Neuromorphic computing and artificial intelligence hardware generally aims to emulate
features found in biological neural circuit components and to enable the development of …

Experiment-driven atomistic materials modeling: a case study combining X-ray photoelectron spectroscopy and machine learning potentials to infer the structure of …

T Zarrouk, R Ibragimova, AP Bartók… - Journal of the American …, 2024 - ACS Publications
An important yet challenging aspect of atomistic materials modeling is reconciling
experimental and computational results. Conventional approaches involve generating …

2023 Roadmap on molecular modelling of electrochemical energy materials

C Zhang, J Cheng, Y Chen, MKY Chan… - Journal of Physics …, 2023 - iopscience.iop.org
New materials for electrochemical energy storage and conversion are the key to the
electrification and sustainable development of our modern societies. Molecular modelling …

Robust machine learning inference from X-ray absorption near edge spectra through featurization

Y Chen, C Chen, I Hwang, MJ Davis, W Yang… - Chemistry of …, 2024 - ACS Publications
X-ray absorption spectroscopy (XAS) is a commonly employed technique for characterizing
functional materials. In particular, X-ray absorption near edge spectra (XANES) encode local …

Why is EXAFS for complex concentrated alloys so hard? Challenges and opportunities for measuring ordering with X-ray absorption spectroscopy

H Joress, B Ravel, E Anber, J Hollenbach, D Sur… - Matter, 2023 - cell.com
Short-range order (SRO) is a critical driver of properties (eg, corrosion resistance and tensile
strength) in multicomponent alloys such as complex concentrated alloys (CCAs). Extended …

Pair-variational autoencoders for linking and cross-reconstruction of characterization data from complementary structural characterization techniques

S Lu, A Jayaraman - JACS Au, 2023 - ACS Publications
In materials research, structural characterization often requires multiple complementary
techniques to obtain a holistic morphological view of a synthesized material. Depending on …

Deep learning of crystalline defects from TEM images: A solution for the problem of 'never enough training data'

K Govind, D Oliveros, A Dlouhy… - … learning: science and …, 2024 - iopscience.iop.org
Crystalline defects, such as line-like dislocations, play an important role for the performance
and reliability of many metallic devices. Their interaction and evolution still poses a multitude …

Physics-inspired transfer learning for ML-prediction of CNT band gaps from limited data

KV Bets, PC O'Driscoll, BI Yakobson - npj Computational Materials, 2024 - nature.com
Recent years have seen a drastic increase in the scientific use of machine learning (ML)
techniques, yet their applications remain limited for many fields. Here, we demonstrate …