2 papers
physics.chem-ph2025
A Hybrid Physics-Driven Neural Network Force Field for Liquid Electrolytes
Junmin Chen, Qian Gao, Yange Lin +6
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of diffe…
cs.LG2024
Sculpting Molecules in Text-3D Space: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization
Kaiwei Zhang, Yange Lin, Guangcheng Wu +5
The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming t…