2 papers
physics.chem-ph2024
Deep Learning of ab initio Hessians for Transition State Optimization
Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan +5
Identifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding…
physics.data-an2015
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…