Showing 1–20 of 25 results
/ Date/ Name
Mar 9, 2021MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 FrequenciesNov 29, 2023Numerical Accuracy Matters: Applications of Machine Learned Potential Energy SurfacesMay 29, 2020Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom CollisionsNov 21, 2019Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy SurfacesAug 2, 2022Transfer learning for affordable and high quality tunneling splittings from instanton calculationsSep 23, 2022Neural Network Potentials for Chemistry: Concepts, Applications and ProspectsOct 22, 2021Double Proton Transfer in Hydrated Formic Acid Dimer: Interplay of Spatial Symmetry and Solvent-Generated Force on ReactivitySep 17, 2021Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and DimerApr 14, 2026Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated OxalateApr 25, 2023PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics SimulationsMar 18, 2020Isomerization and Decomposition Reactions of Acetaldehyde Relevant to Atmospheric Processes from Dynamics Simulations on Neural Network-Based Potential Energy SurfacesJul 31, 2024Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy FunctionsJun 30, 2020ML Models of Vibrating H$_2$CO: Comparing Reproducing Kernels, FCHL and PhysNetOct 7, 2019High-Dimensional Potential Energy Surfaces for Molecular SimulationsMar 21, 2023Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ionsMar 21, 2023Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) QualityFeb 27, 2024Outlier-Detection for Reactive Machine Learned Potential Energy SurfacesNov 27, 2024The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural NetworksJun 29, 2025Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy FunctionsJul 25, 2025End-to-End Photodissociation Dynamics of Energized H$_2$COO