Results 141 to 150 of about 1,681,604 (218)

POMs‐GibbsNet: A Deep Neural Network for the Prediction of Thermodynamic Parameters of Polyoxometalates

open access: yesJournal of Computational Chemistry, Volume 47, Issue 28, October 30, 2026.
Polyoxometalate thermochemistry is often limited by the high cost of DFT vibrational frequency calculations. POMs‐GibbsNet uses molecular structure, electronic, and QTAIM descriptors to predict thermal Gibbs free‐energy corrections without calculating the Hessian.
Jordi Buils, Carles Bo, David Balcells
wiley   +1 more source

A pre-train and fine-tune framework for adaptive boosting of pre-trained polygenic risk scores. [PDF]

open access: yesNat Commun
Hu J   +18 more
europepmc   +1 more source

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