Results 161 to 170 of about 1,414,259 (269)

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Sustainable synthesis of quinazolinones: exploring multicomponent reactions with a novel magnetic palladium catalyst. [PDF]

Front Chem
Liang X, Yang Z, Li B.
europepmc   +1 more source

Accelerating Biosensor Discovery: A Computationally‐Driven Pipeline for Microplastics Monitoring

Advanced Intelligent Discovery, EarlyView.
A computationally guided pipeline unites molecular simulation, synthetic biology, electrochemical engineering, and machine learning to accelerate biosensor discovery. A Bacillus anthracis carbohydrate‐binding module is used to develop a high‐performance micro‐ and nanoplastics sensor with greatly reduced error and variability.
Gabriel X. Pereira, Marcos de C. Leite, Pedro H. M. Zanineli, Juliana N. Y. Costa, Débora M. Cunha, Sophia P. Serra, Pedro H. Sophia, Flávio M. Shimizu, Yasmin W. Moura, Célio C. Oliveira, Gabriel R. Schleder, Gabriela F. Persinoti, Leandro Merces, Renato S. Lima   +13 more
wiley   +1 more source

Pictet–Spengler-Based Multicomponent Domino Reactions to Construct Polyheterocycles

Pharmaceutical Fronts, 2023
Jun-Duo Hu, Li-Liang Huang, Huang-Di Feng   +2 more
doaj   +1 more source

Catalytic Enantioselective Multicomponent Reactions of Sulfoxonium Ylides Enabled by a Formal Rearrangement-A Versatile Entry to Enantioenriched α-Sulfanyl Carbonyl Compounds. [PDF]

Angew Chem Int Ed Engl
Santarelli N, Pecchini P, Matera N, Pellegrini A, Fabbri R, Cubero IC, Rubio LN, Pietro CD, Mazzanti A, Fochi M, Bernardi L.   +10 more
europepmc   +1 more source

Correction to "Design and Synthesis of Ketenimine Sulfonamide Conjugates through Multicomponent Reactions; A Combined Cytotoxic Analysis and Computational Exploration". [PDF]

ACS Omega, 2023
Prabhu DJ, Ray U, Rajeev A, Joy R, George AT, George J, Raghavan SC, John F.   +7 more
europepmc   +1 more source

Self‐Driving Laboratory Optimizes the Lower Critical Solution Temperature of Thermoresponsive Polymers

Advanced Intelligent Discovery, EarlyView.
A low‐cost, self‐driving laboratory is developed to democratize autonomous materials discovery. Using this "frugal twin" hardware architecture with Bayesian optimization, the platform rapidly converges to target lower critical solution temperature (LCST) values while self‐correcting from off‐target experiments, demonstrating an accessible route to data‐
Guoyue Xu, Renzheng Zhang, Tengfei Luo
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

A First Diversity-Oriented <i>N</i>-Maleopimarimido-Isocyanide for Multicomponent Reactions: Synthesis, Application, and In Silico Evaluation. [PDF]

Int J Mol Sci
Tretyakova E, Smirnova A, Kazakova O.
europepmc   +1 more source

Autonomous AI‐Driven Design for Skin Product Formulations

Advanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang, Yongrui Xiao, Chunlin Chen, Dimitrios Tsaoulidis, Kai Yang, Tao Chen   +5 more
wiley   +1 more source