2.6k citations · 3k across the 23 of their papers we have counts for
23 papers
EQC : Ensembled Quantum Computing for Variational Quantum Algorithms
Samuel Stein, Yufei Ding, Nathan Wiebe +5
Variational quantum algorithm (VQA), which is comprised of a classical optimizer and a parameterized quantum circuit, emerges as one of the most promising approaches for harvesting…
A clustering-based biased Monte Carlo approach to protein titration curve prediction
Arun V. Sathanur, Nathan A. Baker
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full…
Data-driven molecular modeling with the generalized Langevin equation
Francesca Grogan, Huan Lei, Xiantao Li +1
The complexity of molecular dynamics simulations necessitates dimension reduction and coarse-graining techniques to enable tractable computation. The generalized Langevin equation…
Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS
Joseph Laureanti, Juan Brandi, Elvis Offor +6
Virtual reality is a powerful tool with the ability to immerse a user within a completely external environment. This immersion is particularly useful when visualizing and analyzing…
Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers
Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade +9
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow use…
A data-driven framework for sparsity-enhanced surrogates with arbitrary mutually dependent randomness
Huan Lei, Jing Li, Peiyuan Gao +2
The challenge of quantifying uncertainty propagation in real-world systems is rooted in the high-dimensionality of the stochastic input and the frequent lack of explicit knowledge…