Results 191 to 200 of about 1,227,058 (270)

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

Retraction: Aryl glyoxal: a prime synthetic equivalent for multicomponent reactions in the designing of oxygen heterocycles. [PDF]

RSC Adv
Sheikh AR, Arif A, Khan MM.
europepmc   +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

Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions. [PDF]

J Am Chem Soc
Krzeszewski M, Vakuliuk O, Tasior M, Wołos A, Roszak R, Molga K, Teimouri MB, Grzybowski BA, Gryko DT.   +8 more
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

Metal-organic framework catalysed multicomponent reactions towards the synthesis of Pyrans. [PDF]

Heliyon
Bhat SI, Bhat C.
europepmc   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Deuterated reagents in multicomponent reactions to afford deuterium-labeled products. [PDF]

Beilstein J Org Chem
Schofield K, Maddern S, Zhang Y, Mastin GE, Knight R, Wang W, Galligan J, Hulme C.   +7 more
europepmc   +1 more source

Prediction‐Guided Two‐Step Solid‐State Exploration of Unknown Pseudo‐Ternary Oxides

Advanced Intelligent Discovery, EarlyView.
Prediction‐guided selection combined with two‐step solid‐state exploration enables efficient search of unknown pseudo‐ternary oxides. Broad robotic slurry screening followed by manual single‐phase isolation leads to the discovery of a new oxide, Ba5SnV6O22, showing how data‐guided experiments connect unexplored composition regions to new materials ...
Hiroyuki Hayashi
wiley   +1 more source

Multicomponent reactions driving the discovery and optimization of agents targeting central nervous system pathologies. [PDF]

Beilstein J Org Chem
Campos-Prieto L, García-Rey A, Sotelo E, Mallo-Abreu A.   +3 more
europepmc   +1 more source