Protein molecules can have complicated structures that dictate their functions. Christoph Burgstedt/Science Photo Library via Getty Images Although the Nobel Prizes in physics and chemistry are ...

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 ...

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 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 ...

An algorithm could accelerate the way chemists identify and analyze single-atom catalysts (J. Am. Chem. Soc. 2022, DOI: 10.1021/jacs.1c12466). Using machine learning techniques, the method scans ...

A machine-learning tool can easily spot when chemistry papers are written using the chatbot ChatGPT, according to a scientific study. The study in Cell Reports Physical Science said that a specialised ...

When NASA scientists opened the sample return canister from the OSIRIS-REx asteroid sample mission in late 2023, they found ...

Researchers at Stony Brook University’s Materials Science and Chemical Engineering Department have been using computers that are capable of learning to recognize various steps in the complex movement ...

Imagine you’re a materials scientist and your job is to discover a new material, a combination of atoms no one has ever made. Maybe you’re looking for a metal-organic framework (MOF). They have a lot ...

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 ...

Achieving autonomous multi-step synthesis of novel molecular structures in chemical discovery processes is a goal shared by many researchers. In this Comment, we discuss key considerations of what an ...