Frank Hu

1. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
   2023/10/04 by Peter Eastman, Eastman, Peter, Raimondas Galvelis +44 · 18 citations
   Materials Science · Biochemistry, Genetics and Molecular Biology · Decision Sciences · #Machine Learning in Materials Science #Protein Structure and Dynamics #Scientific Computing and Data Management
2. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
   2023/12/28 by Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22 · 1 voice · 15 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Enzyme Structure and Function #Machine Learning in Materials Science #Protein Structure and Dynamics
3. Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
   2024/08/15 by Frank Hu, Michael S. Chen, Hu, Frank +7 · 8 citations
   Chemistry · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Molecular spectroscopy and chirality
4. Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional Theory
   2022/10/21 by Frank Hu, Hanqing He, Hu, Frank +3 · 1 citation
   Chemical Engineering · Computer Science · Materials Science · #Catalysis and Oxidation Reactions #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science