Results 61 to 70 of about 3,170,537 (296)

SG-ATT: A Sequence Graph Cross-Attention Representation Architecture for Molecular Property Prediction

Molecules
Existing formats based on the simplified molecular input line entry system (SMILES) encoding and molecular graph structure are designed to encode the complete semantic and structural information of molecules.
Yajie Hao, Xing Chen, Ailu Fei, Qifeng Jia, Yu Chen, Jinsong Shao, Sanjeevi Pandiyan, Li Wang   +7 more
doaj   +1 more source

Uniform design-embedded predictions of (tetra-)peptide physicochemical properties

Bioinformatics
Abstract Motivation Short peptides hold significant promise in drug discovery and materials science due to their biocompatibility, multifunctionality, ease of synthesis, etc. However, accurately predicting their physicochemical properties, a prerequisite for application development, remains a ...
Zhihui Zhu, Huapeng Liu, Xuechen Li, Haojin Zhou, Jiaqi Wang   +4 more
openaire   +3 more sources

FastNano Liquid: An Automated Platform for Small‐Angle X‐ray Scattering‐Based Materials Discovery

Advanced Engineering Materials, EarlyView.
We present FastNano Liquid, an automated small‐ and wide‐angle X‐ray scattering platform for the combined synthesis and characterization of (nano)materials. The platform is coupled to varied reactor workflows for both in situ studies of reaction kinetics and ex situ screening of synthesis conditions to support machine learning‐guided exploration ...
Pierre‐Baptiste Flandrin, Émeline Cournède, Jens Krarup, Michael Lesa, Foyzul Hasan, Amandine Séné, Arnaud Lahouati, David Benhaiem, Jérémie‐Luc Sanchez, Simon Delacroix, Thierry Gacoin, Fabienne Testard, Damien Faivre, David Carriere, Corinne Chevallard, Olivier Taché, Mark A. Levenstein   +16 more
wiley   +1 more source

Machine learning-guided synthesis of prospective organic molecular materials: An algorithm with latent variables for understanding and predicting experimentally unobservable reactions

Artificial Intelligence Chemistry
Chemists have traditionally relied on heuristic approaches to qualitatively assess chemical structure–property relationships and interpret experimental outcomes.
Kazuhiro Takeda, Naoya Ohtsuka, Toshiyasu Suzuki, Norie Momiyama   +3 more
doaj   +1 more source

Prediction for Membrane Protein Types Based on Effective Fusion Representation and MIC-GA Feature Selection

IEEE Access, 2018
Membrane proteins occupy an important position in the life activities of humans and other species. The elucidation of membrane protein types provides clues for understanding the structure and function of proteins.
Lei Guo, Shunfang Wang, Zhenfeng Lei, Xueren Wang   +3 more
doaj   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

Evaluating Antimycobacterial Screening Schemes Using Chemical Global Positioning System-Natural Product Analysis

Molecules, 2020
Most of the targeted discoveries in tuberculosis research have covered previously explored chemical structures but neglected physiochemical properties. Until now, no efficient prediction tools have been developed to discriminate the novelty of screened ...
Muaaz Mutaz Alajlani, Anders Backlund
doaj   +1 more source

Bacterial Cellulose‐Based Bilayer Passive Cooler for High‐Performance Radiative/Evaporative Cooling

Advanced Functional Materials, EarlyView.
A sustainable bilayer passive cooler based on bacterial cellulose integrates radiative and evaporative cooling for efficient zero‐energy temperature reduction. The scalable, low‐carbon material shows strong potential for food preservation, low‐temperature storage, and cold‐chain logistics.
Yibing Zhang, Da‐Wen Sun, Liang Xu, You Tian, Libin Sun, Rui Hu, Shiwei Zheng   +6 more
wiley   +1 more source

Programming Nanoscale Reaction Environments via Peptide Localization for Gold Nanoparticle Growth in Liposomal Nanoreactors

Advanced Functional Materials, EarlyView.
The liposome nanoreactor method enables uniform metal nanoparticle synthesis using the interior as a reaction environment. We demonstrate that peptide sequences and lipid compositions act as a functional molecular switch to control reaction environments in liposome nanoreactors.
Yuya Abe, Joseph Fox, Zabeada Aslam, Kevin Critchley, Stephen D. Evans, Mina Okochi, Masayoshi Tanaka   +6 more
wiley   +1 more source

Regression Models for Predicting Physicochemical Properties of Biochar

Chemical Engineering Transactions
This study evaluates the effectiveness of various regression models in predicting the physicochemical properties of biochar, essential for sustainable agriculture and environmental remediation. A comprehensive review of recent literature compared the predictive accuracies of linear, non-linear regression (NLR), quadratic, and multiple linear regression
Chiew Chiaw Hui, Lim Li Yee, Ong Pei Ying, Li Chunjie, Fan Yee Van   +4 more
openaire   +2 more sources