2 papers
q-bio.QM2025
Property-Isometric Variational Autoencoders for Sequence Modeling and Design
Elham Sadeghi, Xianqi Deng, I-Hsin Lin +2
Biological sequence design (DNA, RNA, or peptides) with desired functional properties has applications in discovering novel nanomaterials, biosensors, antimicrobial drugs, and beyo…
cond-mat.mtrl-sci2024
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
Siqi Chen, Zhiqiang Wang, Xianqi Deng +8
Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum me…