Removal of the textile dyes by a resin adsorbent polymeric: Insight into optimization, kinetics and isotherms adsorption phenomenally

J Bensalah - Inorganic Chemistry Communications, 2023 - Elsevier
The aim of this study was to characterize the bioadsorbent present and how it can be used in
adsorption-based waste disposal of the toxic cationic dyes study as well, methylene blue …

Physics-informed machine learning and its structural integrity applications: state of the art

SP Zhu, L Wang, C Luo… - … of the Royal …, 2023 - royalsocietypublishing.org
The development of machine learning (ML) provides a promising solution to guarantee the
structural integrity of critical components during service period. However, considering the …

Chemical reaction networks explain gas evolution mechanisms in mg-ion batteries

EWC Spotte-Smith, SM Blau, D Barter… - Journal of the …, 2023 - ACS Publications
Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to
characterize. However, such reactions are critical for a range of technological applications …

A human-machine interface for automatic exploration of chemical reaction networks

M Steiner, M Reiher - Nature Communications, 2024 - nature.com
Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

Learning nonequilibrium statistical mechanics and dynamical phase transitions

Y Tang, J Liu, J Zhang, P Zhang - Nature Communications, 2024 - nature.com
Nonequilibrium statistical mechanics exhibit a variety of complex phenomena far from
equilibrium. It inherits challenges of equilibrium, including accurately describing the joint …

Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization

X Xia, E Sivonxay, BA Helms, SM Blau, EM Chan - Nano Letters, 2023 - ACS Publications
The photon upconverting properties of lanthanide-doped nanoparticles drive their
applications in imaging, optoelectronics, and additive manufacturing. To maximize their …

An algorithmic framework for synthetic cost-aware decision making in molecular design

JC Fromer, CW Coley - Nature Computational Science, 2024 - nature.com
Small molecules exhibiting desirable property profiles are often discovered through an
iterative process of designing, synthesizing and testing sets of molecules. The selection of …

Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry

JR Neilson, MJ McDermott, KA Persson - Journal of Materials Research, 2023 - Springer
Synthesis remains a challenge for advancing materials science. A key focus of this
challenge is how to enable selective synthesis, particularly as it pertains to metastable …

Exploring chemical reaction space with machine learning models: Representation and feature perspective

Y Ding, B Qiang, Q Chen, Y Liu… - Journal of Chemical …, 2024 - ACS Publications
Chemical reactions serve as foundational building blocks for organic chemistry and drug
design. In the era of large AI models, data-driven approaches have emerged to innovate the …

Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview

A Nicolle, S Deng, M Ihme… - Journal of Chemical …, 2024 - ACS Publications
Artificial Neural Networks (ANNs) are transforming how we understand chemical mixtures,
providing an expressive view of the chemical space and multiscale processes. Their …