Results 191 to 200 of about 841,227 (306)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

open access: yesAdvanced 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

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

Decoding Spatial Heterogeneity and Multi‐Omics Regulation with Hierarchical Graph Learning

open access: yesAdvanced Science, EarlyView.
ABSTRACT Recent advances in spatial multi‐omics technologies have enabled the simultaneous profiling of multiple molecular layers within the same tissue slice, providing unprecedented opportunities to investigate tissue spatial organization. However, most existing computational methods identify spatial domains in a purely data‐driven manner, rarely ...
Jiazhou Chen   +6 more
wiley   +1 more source

Comparison of two different recruitment maneuver patterns in ARDS patients. [PDF]

open access: yesIntensive Care Med Exp
Chiumello D   +5 more
europepmc   +1 more source

Hadamard Matrix Slicing Single‐Pixel Imaging: Establishing a Linear‐Array‐Inspired Paradigm for N‐fold Acceleration Single‐Pixel Imaging

open access: yesAdvanced Science, EarlyView.
To overcome two‐dimensional modulation bottlenecks, Hadamard Matrix Slicing Single‐Pixel Imaging (HMS‐SPI) establishes an efficient one‐dimensional imaging paradigm. By slicing the traditional Hadamard matrix into one‐dimensional encoding vectors and spatially expanding them, the required measurement patterns decrease by a factor of N.
Xiaoxue Li   +8 more
wiley   +1 more source

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