3 papers
cs.AI2026
Agentic Discovery of Exchange-Correlation Density Functionals
Titouan Duston, Jiashu Liang, Yuanheng Wang +6
The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…
physics.chem-ph2025
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…
cond-mat.mtrl-sci2024
CrysToGraph: A Comprehensive Predictive Model for Crystal Materials Properties and the Benchmark
Hongyi Wang, Ji Sun, Jinzhe Liang +7
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in…