11 citations · 25 across the 11 of their papers we have counts for
4 papers · 1 filter
Accelerated Machine Learning Force Field for Predicting Thermal Conductivity of Organic Liquids
Wei Feng, Siyuan Liu, Hongyi Wang +11
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, an…
Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accur…
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
Yi He, Ailun Wang, Zhi Wang +3
Recent breakthroughs in generative models have shown great promise for drug discovery, yet Structure-Based Drug Design (SBDD) faces two critical challenges: the scarcity of high-qu…
A Unified Predictive and Generative Solution for Liquid Electrolyte Formulation
Zhenze Yang, Yifan Wu, Xu Han +10
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical…