Results 181 to 190 of about 5,401,847 (247)

DFRL-Mol: a dual-stage framework of reinforcement learning for multi-scenario molecule optimization. [PDF]

Brief Bioinform
Wu Z, Zhao P, Li J, Wang Q, Zhang Q, Yu H, Yu Z, Shi JY.   +7 more
europepmc   +1 more source

Low‐Temperature Imidization of Polyimides (PI) for Scalable Manufacturing of Flexible Wearable Electronics

Advanced Engineering Materials, EarlyView.
Low‐temperature imidization of PEG‐modified polyimide enables fully screen‐printed, roll‐to‐roll fabrication of flexible electrodes on PET substrates, delivering robust mechanical durability and reliable ECG/EMG signal performance for wearable electronics.
Akib Abdullah Khan, Jong‐Hoon Kim
wiley   +1 more source

Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework. [PDF]

JACS Au
Li Y, Pu Z, Yang L, Xue Y, Zhou Z, Gao YQ.   +5 more
europepmc   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Multi-Endpoint Prediction of Bioactivity and ADMET Properties Coupled with Multi-Objective Optimization in Molecular Descriptor Space for Candidate ERα Antagonists. [PDF]

Pharmaceuticals (Basel)
Cui Y, Qiao Y, Ren H, Qiu L.
europepmc   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Large language models as uncertainty-calibrated optimizers for experimental discovery. [PDF]

Nat Mach Intell
Ranković B, Griffiths RR, Schwaller P.
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

Multi-objective optimization in the context of generative chemistry. [PDF]

Nat Commun
Torren-Peraire P, Schneider N, Rodríguez-Pérez R, Fairhurst RA, Lanini J.   +4 more
europepmc   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source