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cs.LG2026
Asymmetric Focal Loss Improves Graph Neural Network Prediction of Drug-Drug Interactions
Faranak Hatami, Mousa Moradi
Background: Graph neural networks improve computational prediction of polypharmacy side effects, but standard binary cross-entropy training allocates equal capacity to well-classif…
physics.chem-ph2026
Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate Liquid
Faranak Hatami, Valmor F. de Almeida
An iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TB…