145 citations · 317 across the 24 of their papers we have counts for
4 papers · 1 filter
MathDL: Mathematical deep learning for D3R Grand Challenge 4
Duc Duy Nguyen, Kaifu Gao, Menglun Wang +1
We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free e…
DG-GL: Differential geometry based geometric learning of molecular datasets
Duc Duy Nguyen, Guo-Wei Wei
Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex…
Feature functional theory - binding predictor (FFT-BP) for the blind prediction of binding free energies
Bao Wang, Zhixiong Zhao, Duc D. Nguyen +1
We present a feature functional theory - binding predictor (FFT-BP) for the protein-ligand binding affinity prediction. The underpinning assumptions of FFT-BP are as follows: i) re…
The impact of surface area, volume, curvature and Lennard-Jones potential to solvation modeling
Duc Duy Nguyen, Guo-Wei Wei
This paper explores the impact of surface area, volume, curvature and Lennard-Jones potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robus…