Results 231 to 240 of about 26,950 (290)

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

Mpox disease epidemiology, vaccine uptake and vaccination coverage in Australia 2022-2024: a descriptive study. [PDF]

open access: yesEClinicalMedicine
Simpson A   +8 more
europepmc   +1 more source

Alkyl gallates disrupt Trypanosoma brucei lipid droplets. [PDF]

open access: yesPLoS One
Amisigo CM   +3 more
europepmc   +1 more source

Probabilistic Rounding Error Analysis of Householder QR Factorization [PDF]

open access: yesSIAM Journal on Matrix Analysis and Applications, 2023
The standard worst-case normwise backward error bound for Householder QR factorization of an m×n matrix is proportional to mnu, where u is the unit roundoff.
Nicholas J Higham
exaly   +2 more sources

Probabilistic Error Analysis of Limited-Precision Stochastic Rounding [PDF]

open access: yesSIAM Journal of Scientific Computing
Classical probabilistic rounding error analysis is particularly well suited to stochastic rounding (SR), and it yields strong results when dealing with floating-point algorithms that rely heavily on summation. For many numerical linear algebra algorithms,
El-Mehdi El Arar   +2 more
exaly   +4 more sources

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