Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation of such data i...
Accurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help of machine learning computational techniques such as...
Accurate conformational energetics of molecules are of great significance to understand maby chemical properties. They are also fundamental for high-quality parameterization of force fields. Traditionally, accurate conformational profiles are obtaine...
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as de...
Effective full quantum mechanics (FQM) calculation of protein remains a grand challenge and of great interest in computational biology with substantial applications in drug discovery, protein dynamic simulation and protein folding. However, the huge ...
Norbert Wiener and Nikolai Bernstein set the stage for a worldwide multidisciplinary attempt to understand how purposive action is integrated with cognition in a circular, bidirectional manner, both in life sciences and engineering. Such a 'workshop'...
Journal of chemical information and modeling
37171372
De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time- and resource-consuming, and it has a low probability of success. Recent advances in machine learni...
Journal of chemical information and modeling
37339425
The Quantum Theory of Atoms in Molecules (QTAIM) provides an intuitive, yet physically sound, strategy to determine the partial charges of any chemical system relying on the topology induced by the electron density ρ() . In a previous work [ , , 0141...
In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main early practical...
Journal of chemical information and modeling
37738206
We present a robust and computationally efficient approach for assigning partial charges of atoms in molecules. The method is based on a hierarchical tree constructed from attention values extracted from a graph neural network (GNN), which was traine...