Results 231 to 240 of about 212,881 (293)

A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes

open access: yesAdvanced Intelligent Discovery, EarlyView.
Machine learning predicts activation energies for key steps in the water‐gas shift reaction on 92 MXenes. Random Forest is identified as the most accurate model. Reaction energy and reactant LogP emerge as key descriptors. The approach provides a predictive framework for catalyst design, grounded in density functional theory data and validated through ...
Kais Iben Nassar   +3 more
wiley   +1 more source

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

open access: yesAdvanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir   +4 more
wiley   +1 more source

Machine learning models based wear performance prediction of AZ31/TiC composites. [PDF]

open access: yesSci Rep
Kumar TS   +5 more
europepmc   +1 more source

Macrophage Phenotype Detection Methodology on Textured Surfaces via Nuclear Morphology Using Machine Learning

open access: yesAdvanced Intelligent Discovery, EarlyView.
A novel machine learning approach classifies macrophage phenotypes with up to 98% accuracy using only nuclear morphology from DAPI‐stained images. Bypassing traditional surface markers, the method proves robust even on complex textured biomaterial surfaces. It offers a simpler, faster alternative for studying macrophage behavior in various experimental
Oleh Mezhenskyi   +5 more
wiley   +1 more source

Accelerating Surface Composition Characterization of Thin‐Film Materials Libraries Using Multi‐Output Gaussian Process Regression

open access: yesAdvanced Intelligent Discovery, EarlyView.
To integrate surface analysis into materials discovery workflows, Gaussian process regression is used to accurately predict surface compositions from rapidly acquired volume composition data (obtained by energy‐dispersive X‐ray spectroscopy), drastically reducing the number of required surface measurements on thin‐film materials libraries.
Felix Thelen   +2 more
wiley   +1 more source

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

open access: yesAdvanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen   +5 more
wiley   +1 more source

GA-HPO PPO: A Hybrid Algorithm for Dynamic Flexible Job Shop Scheduling. [PDF]

open access: yesSensors (Basel)
Zhou Y   +6 more
europepmc   +1 more source

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