… of machine learning (ML) methods in fundamental sciences has led to a perspective that these
methods may become important tools in chemical science… applications in chemistry during …

… -/prospective evaluation studies for ML in the chemical sciences (Table 3 and Supplementary
Tables 1,… Taken together, we believe this is a much-needed step for the chemical sciences …

… Using the trained model, as a showcase, we demonstrate that the chemical stability … machine
learning approach proposed in this study not only serves as a new tool to predict chemical …

… Machine learning algorithms are generally developed in computer … Interestingly, machine
learning and pattern recognition methods have an association with chemistry going back more …

… This review discusses the use of machine learning algorithms as property prediction tools
for ionic liquids (either as standalone methods or in conjunction with molecular dynamics …

… systems in environments such as solutions is a long standing challenge in theoretical
chemistry. In recent years, machine learning has extended the boundaries of quantum chemistry …

… chemical machine learning papers which use subsets of these data stores for machine learning
… efforts to create benchmarking datasets for machine learning in chemistry. The Quantum …

… Based on the recent success of machine learning for modelling reaction barriers, we …
using DFT with machine learning in a hybrid method (Fig. 2d). Machine learning would here be …

… We propose a machine learning technique, multi-layer perceptrons, as a tool to reduce the
… strongly encourage the combination of machine learning techniques with ab initio methods. …

… Machine learning models are poised to make a transformative impact on chemical sciences
… amplifying insights available from computational chemistry methods. However, achieving …