ab initio molecular dynamics 1active learning 1electrochemistry 1machine learning potentials 1spectroscopy 1workflow automation 1
From the 1 of 2 linked papers with an AI index.
2 papers
physics.chem-ph2026
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
The paper introduces ai2-kit, a software toolkit that streamlines AI‑accelerated ab initio workflows for complex chemical systems by providing command‑line and Python interfaces fo…
physics.comp-ph2026
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
Xinran Wei, Yan Pan, Fusong Ju +8
Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or…