Six popular machine learning models. (a) Decision tree; (b) feedforward neural network (Trans: transformation; Activ Func: activation functions); (c) convolution neural network (Conv: convolution; ...

Artificial intelligence, building-block chemistry and a molecule-making machine teamed up to find the best general reaction conditions for synthesizing chemicals important to biomedical and materials ...

(Nanowerk News) Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of ...

Subscribe to our newsletter for the latest sci-tech news updates. Within the STRUCTURES Cluster of Excellence, two research teams at the Interdisciplinary Center for Scientific Computing (IWR) have ...

Southwest Research Institute is introducing Floodlight, a novel software tool that efficiently discovers the vast numbers of chemical components—previously known and unknown—present in the food, air, ...

Machine learning is often touted as a way to replace human chemists in certain tasks in research. For instance, machine learning algorithms could predict new reagents likely to make desired materials, ...

Computational chemistry lets chemists predict molecules’ properties without measuring them in the lab. Some of the most accurate computational chemistry tools use quantum chemistry, but these ...

As compared to organic chemistry, which is a study dedicated to carbon-containing compounds, the area of inorganic chemistry examines the properties and behaviors of all other compounds including ...