3 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…
q-bio.QM2024
How to Build the Virtual Cell with Artificial Intelligence: Priorities and Opportunities
Charlotte Bunne, Yusuf Roohani, Yanay Rosen +39
The cell is arguably the most fundamental unit of life and is central to understanding biology. Accurate modeling of cells is important for this understanding as well as for determ…
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…