Results 211 to 220 of about 43,829 (264)

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

TDR Inversion for Water Localization and Uncertainty Evaluation. [PDF]

open access: yesSensors (Basel)
Scarpetta M   +4 more
europepmc   +1 more source

Uncertainty propagation in an ecosystem nutrient budget

Ecological Applications, 2010
New aspects and advancements in classical uncertainty propagation methods were used to develop a nutrient budget with associated uncertainty for a northern Gulf of Mexico coastal embayment. Uncertainty was calculated for budget terms by propagating the standard error and degrees of freedom.
John C Lehrter, Just Cebrián
exaly   +3 more sources

Uncertainty propagation with Semidefinite Programming

2015 54th IEEE Conference on Decision and Control (CDC), 2015
This paper outlines an optimization-based method to estimate the reach set of a system while acknowledging unknown-but-bounded input and parametric uncertainty in the underlying dynamical model. The approach is grounded in a second-order Taylor-series expansion of the system's state variables along the solution trajectories as a function of the ...
Hyungjin Choi   +2 more
openaire   +1 more source

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