Results 171 to 180 of about 63,084 (306)
Advanced Science, EarlyView.ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan +8 more
wiley +1 more source
Advanced Science, EarlyView.TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin +11 more
wiley +1 more source
Advanced 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
Advanced Science, EarlyView.A physics‐informed property‐bridging framework links high‐throughput hardness screening to tensile performance in quenching and partitioning steels. By transferring metallurgically guided representations across properties, a single alloy composition is designed to achieve multiple strength grades through heat‐treatment tuning alone, offering a ...
Xiaolu Wei +7 more
wiley +1 more source
Enhancing Biogenic Formic Acid Production in the Modified OxFA Process by Acetonitrile Addition
Advanced Science, EarlyView.In this study, the beneficial effect of using acetonitrile as a co‐solvent in the modified OxFA process is shown, outperforming methanol, demonstrating improved reaction kinetics combined with high selectivity for the HPA‐2 (H5PV2Mo10O40) catalyzed oxidation of xylose to FA.
Jan‐Dominik H. Krueger +7 more
wiley +1 more source
Backbone‐Length‐Optimized Inhibitors Deliver Long‐Retention Selectivity in Area‐Selective ALD of VO2
Advanced Science, EarlyView.Area‐selective VO2 ALD is found to depend critically on inhibitor backbone length, which governs physisorption, chemisorption stability, and packing efficiency in a coupled manner. An intermediate backbone‐length achieves the best long‐retention selectivity, establishing a chemically and geometrically grounded design principle for small‐molecule ...
Hae Lin Yang +9 more
wiley +1 more source
Coordinate aware implicit neural representation for UAV small object detection. [PDF]
PLoS OneYang Y, Wan T, Guo L, Zhang M.
europepmc +1 more source
PlantGFM: A Genomic Foundation Model for Discovery and Creation of Plant Genes
Advanced Science, EarlyView.A plant genomic foundation model pre‐trained on 12 species enables both accurate gene prediction and de novo gene design. Through AI‐human knowledge screening, seven designed sequences showed transcriptional activity in plants, with two expressing stable proteins—demonstrating the first DNA‐RNA‐protein expression of LLM‐generated genes in plants and ...
Changhao Li +10 more
wiley +1 more source
Modern techniques for implicit modeling
ACM SIGGRAPH 2005 Courses on - SIGGRAPH '05, 2005 James F. O'Brien, Terry S. Yoo
openaire +3 more sources
Option data and modeling BSM implied volatility [PDF]
This contribution to the Handbook of Computational Finance, Springer-Verlag, gives an overview on modeling implied volatility data. After introducing the concept of Black-Scholes-Merton implied volatility (IV), the empirical stylized facts of IV data are
Matthias Fengler
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