المؤلفون: Gabriel Marques (8997402), Karl Leswing (7299341), Tim Robertson (335886), David Giesen (11224679), Mathew D. Halls (1526098), Alexander Goldberg (254010), Kyle Marshall (6401300), Joshua Staker (6401297), Tsuguo Morisato (2196910), Hiroyuki Maeshima (11224682), Hideyuki Arai (9419257), Masaru Sasago (2685826), Eiji Fujii (1949929), Nobuyuki N. Matsuzawa (9419251)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Pharmacology, Biotechnology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, utility function, extrapolative materials design protocol, heteroacene family, training dataset, design methods, DFT-calculated hole reorganization ., Low Hole Reorganization Energy, ML, hole mobility, generative modeling, semiconducting materials, chemical structures, generative methods, hole reorganization energies, REINVENT, QSPR, SMILES strings, De Novo Design, space method

Relation: https://figshare.com/articles/journal_contribution/_i_De_Novo_i_Design_of_Molecules_with_Low_Hole_Reorganization_Energy_Based_on_a_Quarter-Million_Molecule_DFT_Screen/15097931

الاتاحة: https://doi.org/10.1021/acs.jpca.1c04587.s001