19 citations · 19 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2019
Physical machine learning outperforms "human learning" in Quantum Chemistry
Anton V. Sinitskiy, Vijay S. Pande
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is…
physics.chem-ph2018
Deep Neural Network Computes Electron Densities and Energies of a Large Set of Organic Molecules Faster than Density Functional Theory (DFT)
Anton V. Sinitskiy, Vijay S. Pande
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations.…
physics.chem-ph2017★ 19 cited
Quantum Mechanics / Coarse-Grained Molecular Mechanics (QM/CG-MM)
Anton V. Sinitskiy, Gregory A. Voth
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular…