The perils of machine learning in designing new chemicals and materials
To the Editor — Machine learning is poised to revolutionize practice in chemistry and materials science. Already, machine learning is...
Machine
Machine learning models to support chemical R&D recognised with Best Paper Award | Imperial News
A team from Imperial and BASF has won the Computers & Chemical Engineering Best Paper Award 2023 for AI techniques...
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Driggers, E. M., Hale, S. P., Lee, J. & Terrett, N. K. The exploration of macrocycles for drug discovery–an underexploited...
Predicting the stereoselectivity of chemical reactions by composite machine learning method
Li, J. et al. Predicting the stereoselectivity of chemical transformations by machine learning. arXiv preprint arXiv:2110.05671 (2021).Reid, J. P. & Sigman,...
Machine learning for chemistry: Basics and applications
Six popular machine learning models. (a) Decision tree; (b) feedforward neural network (Trans: transformation; Activ Func: activation functions); (c) convolution...
