tlooto
Sign up
Open AccessGenetics and Molecular BiologyComputer Science

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

Stefan Gugler, J. Janet, Heather J. Kulik

2019.6.17Molecular Systems Design & Engineering

DOI: 10.26434/chemrxiv.8279609

tlooto Summary

Enumerated de novo transition metal complexes accelerate machine learning model training with unique spin state properties.

Abstract

Enumerated, de novo transition metal complexes have unique spin state properties and accelerate machine learning model training.

Citation format

GUGLER, Stefan; JANET, J.; KULIK, Heather J. Enumeration of de novo inorganic complexes for chemical discovery and machine learning. Molecular Systems Design & Engineering, 2019.