9 papers
Physics Guided Generative Optimization for Trotter Suzuki Decomposition
WenBin Yan
Trotter Suzuki product formulas are the standard route to Hamiltonian evolution on noisy intermediate-scale quantum (\NISQ{}) hardware, but their accuracy depends on three coupled…
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Yu Liu, Ailun Wang, Yu Xia +2
Absolute binding free energy (ABFE) calculations offer a theoretically rigorous approach for predicting protein--ligand binding affinities without the scaffold constraints of relat…
Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and acc…
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…
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…