Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Sign Up to like & getrecommendations! Published in 2019 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.9b01294
Abstract: Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop, for the first time, universal MatErials Graph Network (MEGNet) models for accurate property prediction in… read more here.
Keywords: machine learning; molecules crystals; megnet models; graph networks ... See more keywords
Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00242
Abstract: The many-body GW approximation, especially the G0W0 method, has been widely used for condensed matter and molecules to calculate quasiparticle energies for ionization, electron attachment, and band gaps. Because G0W0 calculations are well-known to have… read more here.
Keywords: band; hybrid functionals; g0w0 calculations; band gaps ... See more keywords
Symmetry-adapted modeling for molecules and crystals
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.195118
Abstract: We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the complete symmetry-adapted multipole basis set… read more here.
Keywords: adapted modeling; modeling molecules; symmetry; symmetry adapted ... See more keywords
The Structural Details of Aspirin Molecules and Crystals.
Sign Up to like & getrecommendations! Published in 2018 at "Current medicinal chemistry"
DOI: 10.2174/0929867325666181031132823
Abstract: We revisit in the key of structural chemistry one of the most known and important drugs: the aspirin. Although apparently simple, the factors determining the molecular structure and supramolecular association in crystals are not trivial.… read more here.
Keywords: chemistry; aspirin molecules; structure; molecules crystals ... See more keywords