145 citations · 317 across the 24 of their papers we have counts for
5 papers · 1 filter
Persistent spectral graph
Rui Wang, Duc Duy Nguyen, Guo-Wei Wei
Persistent homology is constrained to purely topological persistence while multiscale graphs account only for geometric information. This work introduces persistent spectral theory…
A review of mathematical representations of biomolecules
Duc D Nguyen, Zixuan Cang, Guo-Wei Wei
Recently, machine learning (ML) has established itself in various worldwide benchmarking competitions in computational biology, including Critical Assessment of Structure Predictio…
Are 2D fingerprints still valuable for drug discovery?
Kaifu Gao, Duc Duy Nguyen, Vishnu Sresht +3
Recently, molecular fingerprints extracted from three-dimensional (3D) structures using advanced mathematics, such as algebraic topology, differential geometry, and graph theory ha…
Generative network complex (GNC) for drug discovery
Christopher Grow, Kaifu Gao, Duc Duy Nguyen +1
It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed…
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…