Laboratório Nacional de Computação Científica

Data-centric training enables meaningful interaction learning in protein-ligand binding affinity prediction

Predicting protein–ligand binding affinity remains a fundamental challenge in drug discovery, where deep learning models have become central. However, these models often struggle with protein and ligand biases, and their generalization to unseen targets remains limited. Here, we...

Robust topology optimization with non-Gaussian material fields using polygonal finite elements

Abstract We present a computational framework for robust topology optimization that integrates polygonal finite-element discretizations, spatially correlated non-Gaussian material modeling, and non-intrusive polynomial-chaos surrogates. Spatial uncertainty in Young’s modulus is r...