3 papers
cs.LG2026
Controllable Molecular Generative Foundation Models
Yihan Zhu, Yuhan Liu, Weijiang Li +2
Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllabi…
physics.chem-ph2026
ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and Prediction
Sobin Alosious, Yuhan Liu, Jiaxin Xu +4
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple pro…
cond-mat.mtrl-sci2026
Active learning-enabled multi-objective design of thermally conductive and mechanically compliant polymers
Yuhan Liu, Jiaxin Xu, Renzheng Zhang +2
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polym…