Results 231 to 240 of about 2,645,187 (293)

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Electrochemical Modeling Applied to Intercalation Phenomena Using Lattice Kinetic Monte Carlo Simulations: Galvanostatic Simulations. [PDF]

Entropy (Basel)
Gavilán-Arriazu EM, Ruderman A, Bederian C, Moran Vieyra E, Leiva EPM.   +4 more
europepmc   +1 more source

MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design

Advanced Intelligent Discovery, EarlyView.
MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa, Tejs Vegge, Jes Frellsen   +2 more
wiley   +1 more source

Prediction of the photodynamic therapy effect using digital breast phantoms from patients with breast cancer via Monte Carlo simulations. [PDF]

J Biomed Opt
Minegishi Y, Nomura Y.
europepmc   +1 more source

On the implementation of acollinearity in PET Monte Carlo simulations. [PDF]

Phys Med Biol
Toussaint M, Loignon-Houle F, Auger É, Lapointe G, Dussault JP, Lecomte R.   +5 more
europepmc   +1 more source

Enhancing Ion Emission: Insights from Molecular Dynamics and Monte Carlo Simulations. [PDF]

J Phys Chem Lett
Kański MJ, Louerdi S, Postawa Z.
europepmc   +1 more source

Improved organ absorbed dose estimation in abdominal CT using DICOM header-based tube current modulation profiles: Validation with measurements and Monte Carlo simulations. [PDF]

J Appl Clin Med Phys
Nuntue C, Matsubara K, Watanabe S, Fukushima K, Tantiwetchayanon K.   +4 more
europepmc   +1 more source

Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical Particles. [PDF]

J Chem Theory Comput
Dornheim T, Moldabekov Z, Schwalbe S, Tolias P, Vorberger J.   +4 more
europepmc   +1 more source