Article-Journal

Reiher

Reiher

Quantum chemical roots of machine-learning molecular similarity descriptors

Ligand additivity relationships enable efficient exploration of transition metal chemical space

qcscine/readuct: Release 3.0. 0

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

Gaussian process-based refinement of dispersion corrections

Strategies and software for machine learning accelerated discovery in transition metal chemistry