文章名稱引用次數

• SchNet - A deep learning architecture for molecules and materials145
• A generally applicable atomic-charge dependent London dispersion correction71
• Less is more: Sampling chemical space with active learning70
• Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]59
• B97-3c: A revised low-cost variant of the B97-D density functional method58
• Alchemical and structural distribution based representation for universal quantum machine learning52
• Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces49
• Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics40
• Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials38
• Implicit self-consistent electrolyte model in plane-wave density-functional theory36