Results 221 to 230 of about 144,902 (310)

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

open access: yesChemistry – A European Journal, EarlyView.
ABSTRACT Machine learning (ML) models are increasingly used in quantum chemistry, but their reliability hinges on uncertainty quantification (UQ). In this study, we compare two prominent UQ paradigms—deep evidential regression (DER) and deep ensembles—on the QM9 and WS22 datasets, with a specific emphasis on the role of post hoc calibration.
Bidhan Chandra Garain   +3 more
wiley   +1 more source

A Quantum Algorithm Based Heuristic to Hide Sensitive Itemsets [PDF]

open access: green
Abhijeet Ghoshal   +3 more
openalex   +1 more source

A Short‐Cut Design Approach to Evaluate Reboiler Designs in Vapor Recompression Scenarios

open access: yesChemie Ingenieur Technik, EarlyView.
A short‐cut model framework that incorporates mechanical vapor recompression (MVR) requirements into reboiler design is presented, which is particularly beneficial during early process development with limited data or initial feasibility assessments.
Franziska Lais   +2 more
wiley   +1 more source

Optimization of 3D‐Printed Structured Packings—Current State and Future Developments

open access: yesChemie Ingenieur Technik, EarlyView.
This paper gives an overview about structured packing development for distillation, surveying heuristic development cycles, computational fluid dynamics simulations, and additive manufacturing techniques. The emerging application of shape optimization to improve packings is emphasized, and its benefits, impact, and limitations are discussed.
Dennis Stucke   +3 more
wiley   +1 more source

Strategic, Sincere and Heuristic Voting under Four Election Rules: An Experimental Study [PDF]

open access: green, 2009
André Blais   +3 more
openalex  

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