214 citations · 276 across the 7 of their papers we have counts for
7 papers
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali +50
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To…
The role of steric effects on hydrogen atom transfer reactions
Yi Sun, Jacob N. Sanders, K. N. Houk
We explored how steric effects influence the rate of hydrogen atom transfer (HAT) reactions between oxyradicals and alkanes. Quantum chemical computations of transition states show…
Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization
Thomas Markovich, Samuel M. Blau, Jacob N. Sanders +1
Signal processing techniques have been developed that use different strategies to bypass the Nyquist sampling theorem in order to recover more information than a traditional discre…
A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations
Jacob N. Sanders, Xavier Andrade, Alán Aspuru-Guzik
This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems wh…
More accurate and efficient bath spectral densities from super-resolution
Thomas Markovich, Samuel M. Blau, John Parkhill +4
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at…
Compressed sensing for multidimensional electronic spectroscopy experiments
J. N. Sanders, S. Mostame, S. K. Saikin +4
Compressed sensing is a processing method that significantly reduces the number of measurements needed to accurately resolve signals in many fields of science and engineering. We d…
Application of compressed sensing to the simulation of atomic systems
X. Andrade, J. N. Sanders, A. Aspuru-Guzik
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and eng…