100 citations · 294 across the 30 of their papers we have counts for
5 papers · 1 filter
HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design
Ge Sun, Gervasio Zaldivar, Yuan Tian +5
Polymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials d…
Attention-Based Functional-Group Coarse-Graining: A Deep Learning Framework for Molecular Prediction and Design
Ming Han, Ge Sun, Juan J. de Pablo
Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffer…
Prediction of Diblock Copolymer Morphology via Machine Learning
Hyun Park, Boyuan Yu, Juhae Park +4
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separ…
Current rectification by nanoparticles in bipolar nanopores
Andrés Córdoba, Joan M. Montes de Oca, Johnson Dhanasekaran +2
Bipolar nanochannels comprising two domains of positively and negatively charged walls along the pore axis are known to rectify current when exposed to an electric potential bias.…
Pair and Many-body Interactions Between Ligated Au Nanoparticles
Christopher Liepold, Alex Smith, Binhua Lin +2
We report the results of molecular dynamics simulations of the properties of a pseudo-atom model of dodecane thiol ligated 5-nm diameter gold nanoparticles (AuNP) in vacuum as a fu…