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