34 citations · 39 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2023★ 1 cited
Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the -cyclodextrin Host-Guest SAMPL9 Blinded Challenge
Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu +4
We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a…
physics.chem-ph2021★ 4 cited
Using differentiable programming to obtain an energy and density-optimized exchange-correlation functional
Sebastian Dick, Marivi Fernandez-Serra
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functio…
physics.comp-ph2018★ 34 cited
Learning from the Density to Correct Total Energy and Forces in First Principle Simulations
Sebastian Dick, Marivi Fernandez-Serra
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a…