EurekAlert!

Learning to improve chemical reactions with artificial intelligence

If you follow the directions in a cake recipe, you expect to end up with a nice fluffy cake. In Idaho Falls, though, the elevation can affect these results. When baked goods don’t turn out as expected ...
C&EN

Mapping reaction space with machine learning

A machine-learning technique first developed for understanding language can accurately classify reactions according to type (Nat. Mach. Intell. 2021, DOI: 10.1038/s42256-020-00284-w). The model also ...
Science Daily

Researchers develop new machine learning method for modeling of chemical reactions

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...
EurekAlert!

Using LoRA models to predict multiple types of organic reactions

Figure 1. LoRA-Chem: From Model Customization to Organic Chemistry Reaction Tasks. (a) Several machine learning algorithm paradigms applied to organic chemistry. (b) Inspired by AI-driven image style ...
Purdue University

One-step multicomponent reaction with interpretable machine learning innovation to develop chemical library for drug discovery

WEST LAFAYETTE, Ind. – Machine learning has been used widely in the chemical sciences for drug design and other processes. The models that are prospectively tested for new reaction outcomes and used ...