Results 171 to 180 of about 23,976 (198)

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

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states.

Digit Discov
Cho Y, Briling KR, Calvino Alonso Y, Laplaza R, Corminboeuf C.   +4 more
europepmc   +1 more source

Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature. [PDF]

Commun Chem
Isamura BK, Aten O, Nosratjoo M, Popelier PLA.   +3 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

Gyrosphygmogram-Based Blood Pressure Estimation: A Comparative Study of Pulse Transit Time and CNN-LSTM Methods. [PDF]

IEEE Open J Eng Med Biol
Yaghoobi N, Sethi R, Huisman E, Fung K, Park EJ.   +4 more
europepmc   +1 more source

In Situ Contact Angle Measurement for Autonomous Spin Coating in Self‐Driving Labs

Advanced Intelligent Discovery, EarlyView.
A vision‐based add‐on transforms commercial spin coaters into autonomous modules of Self‐Driving Labs. Combining a width‐scaled U‐Net with classical geometric analysis, the system simultaneously measures contact angles and estimates substrate pose using a single camera.
Sven Fischer, Micha Hiegle, Holger Röhm
wiley   +1 more source

Getting In and Staying In? The Relative Contributions of Entering and Exiting Employment to Early Labour Market Trajectories of Migrants' Daughters Versus Native Women. [PDF]

Eur J Popul
Maes J, Wood J, Neels K.
europepmc   +1 more source

Multimodal Learning with Rashomon Analysis for Battery Discharge Capacity Prediction

Advanced Intelligent Discovery, EarlyView.
Multimodal fusion integrates composition, crystal‐structure, and radial‐distribution descriptors to predict battery discharge capacity. Rashomon analysis across near‐optimal models reveals that explanatory variation is structured rather than arbitrary, separating stable mechanistic signals from model‐contingent attributions and providing a more ...
Jue Gong, Lejia Wang, Tianqing Zhu, Keith Butler, Sichao Li   +4 more
wiley   +1 more source