2 papers
cs.LG2026
Multigrid Training for Molecular Generation using Graph Neural Networks
Zixuan Ling, Paula Mercurio, Di Liu
Deep learning has demonstrated significant success for modeling biochemical molecular systems, where inputs are commonly represented as graphs or 3D grids. A major challenge is tha…
physics.chem-ph2026
Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework
Wang Rui, Liu Dinghao
Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we…