Machine learning helps solve a central problem of quantum chemistry

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...
Phys.org

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 neural network (Conv: convolution; ...
Nanowerk

Researchers develop new machine learning method for modeling of chemical reactions

(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 ...
Nature

Computation and Machine Learning for Chemistry

Machine learning-based neural network potentials often cannot describe long-range interactions. Here the authors present an approach for building neural network potentials that can describe the ...
Business Wire

Avicenna Introduces Machine Learning-Enhanced Medicinal Chemistry Platform to Accelerate the Last Mile of Small Molecule Drug Discovery

Peer-reviewed research finds the company’s novel technology enables faster dataset construction, further shortening Avicenna’s timelines to develop life-saving medicines. “We’re accustomed to hearing ...
C&EN

Chemists debate machine learning’s future in synthesis planning and ask for open data

In March, a paper in the Journal of the American Chemical Society sparked a heated Twitter debate on the value of machine learning for predicting optimal reaction pathways in synthetic chemistry. The ...
New Scientist

DeepMind AI helps study strange electrons in chemical reactions

Machine-learning tools have taken us closer to understanding electrons and how they behave in chemical interactions, following news that UK-based AI company DeepMind, owned by Google’s parent company ...