MLatom
It is an open-source program package that leverages the power of AI to enhance computational chemistry. The package supports many AI and quantum chemical methods and the users can also train their AI models to perform a wide variety of simulations.
Nat. Commun.: Accelerating reliable multiscale quantum refinement of protein-drug systems enabled by AIQM1
Recently, the Chung group at Southern University of Science and Technology (SUSTech) has combined efficient machine learning potentials (MLPs) with multi-scale quantum refinement methods to enhance computational efficiency and reliability.
Chem. Commun. Feature Article: AI in computational chemistry through the lens of a decade-long journey
It gives a perspective on the progress of AI tools in computational chemistry through the lens of his decade-long contributions put in the wider context of the trends in this rapidly expanding field.
AI-enhanced nonlinear time-resolved spectra assisted by MLatom@XACS
AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra.