Results 61 to 70 of about 562 (209)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

open access: yesAdvanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu   +5 more
wiley   +1 more source

Assessing dietary intakes from household budget surveys: A national analysis in Bangladesh

open access: yesPLOS ONE, 2018
BACKGROUND: Accurate national information on dietary intakes, including heterogeneity among individuals, is critical to inform health implications and policy priorities. In low- and middle-income countries, household expenditure surveys constitute the major source of food data, but with uncertain validity for individual-level intakes.
Karageorgou, Dimitra   +5 more
openaire   +4 more sources

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

open access: yesAdvanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang   +2 more
wiley   +1 more source

Physics‐Constrained Constitutive Learning of Rate‐Limiting Timescales for Efficient Hydrogen‐Based Direct Reduction for Green Steel Making

open access: yesAdvanced Science, EarlyView.
A conversion‐resolved constitutive framework is developed for the hydrogen‐based direct reduction of iron oxide pellets. Effective reaction and transport timescales are inferred directly from measured trajectories and mapped against operating conditions, pellet architecture, and composition. The analysis reveals how late‐stage transport control emerges
Anurag Bajpai   +3 more
wiley   +1 more source

Multiferroic‐Centric Materials and Systems Engineering for Battery Applications: An Insight Into Mechanisms, Strategies, and Characterizations

open access: yesAdvanced Science, EarlyView.
Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su   +13 more
wiley   +1 more source

Estimating tobacco price elasticity in Kosovo: using the micro data from Household Budget Survey (2007 – 2017) and Deaton demand model

open access: yesTobacco Prevention and Cessation, 2019
Introduction Literature shows that in low- and middle-income countries (LMICs) tobacco expenditure represents a significant portion of the household budget especially in poor household, it exacerbates poverty by increasing healthcare costs, reducing ...
Besnik Prekazi
doaj   +1 more source

A Phase‐Resolved Geometric Deep Learning Framework Maps Structural Determinants of Disease‐Associated Protein Aggregation and Guides Suppressor Design

open access: yesAdvanced Science, EarlyView.
SKALE 2.0 maps disease‐associated protein aggregation as a phase‐resolved structural process, linking mutation‐induced geometric perturbations to nucleation, elongation, and suppressor design. Across neurodegenerative proteins, the framework reveals cryptic aggregation vulnerabilities, separates phase‐concordant and phase‐switching mutations, and ...
Jia Shen Sio   +6 more
wiley   +1 more source

The impact of national modern agriculture demonstration zones on rural household development resilience

open access: yesInternational Review of Economics & Finance
This paper empirically examines the impact of the establishment of National Modern Agriculture Demonstration Zones (NMA DZs) on rural household development resilience and its transmission mechanisms using data from the China Household Finance Survey ...
Zhongwen Chen, Zeyu Ding, Qingcai Meng
doaj   +1 more source

Machine‐Learning Framework for Designing Stable Interfaces in All‐Solid‐State Lithium‐Ion Batteries

open access: yesAdvanced Science, EarlyView.
A data‐driven strategy is developed to discover coating materials for all‐solid‐state lithium batteries. Using calculations of interfacial reactivity, unsupervised pattern recognition, and machine‐learning prediction, the study identifies low‐reactivity compositional patterns and screens new lithium‐based oxide and polyanion candidates, extending ...
Sehyeok Park   +4 more
wiley   +1 more source

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