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Found 3 papers, 1 papers with code
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4. 2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms.
Chemical Physics
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
In this work, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression (SA-GPR) framework, which assigns a (vector) dipole moment to each atom, while movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom.
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Unlike other potentials, this model is transferable in its ability to handle new molecules and conformations without explicit prior parametrization: All local atomic properties are predicted from ML, leaving only eight global parameters---optimized once and for all across compounds.
Chemical Physics
