3 papers
cs.SE2025
AInsteinBench: Benchmarking Coding Agents on Scientific Repositories
Titouan Duston, Shuo Xin, Yang Sun +26
We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real rese…
physics.chem-ph2025
Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
Zhichen Pu, Qiming Sun
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can va…
cond-mat.mtrl-sci2025
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…