33 citations · 84 across the 10 of their papers we have counts for
3 papers · 2 filters
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…
Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
Frank Hu, Michael S. Chen, Grant M. Rotskoff +2
Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR sp…
Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
Abid Khan, Prateek Vaish, Yaoqi Pang +8
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and bioch…