In a review published in Engineering, scientists explore the burgeoning field of machine learning (ML) and its applications in chemistry. Titled "Machine Learning for Chemistry: Basics and ...

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 ...

In a new study, published in Proceedings of the National Academy of Sciences, researchers from Los Alamos National Laboratory have proposed incorporating more of the mathematics of quantum mechanics ...

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 ...

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 ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

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 ...

New research published in APL Material from scientists at the Tokyo Institute of Technology reports on the development of an autonomous technology called “CASH,” which stands for Connected, Autonomous ...

Non-canonical amino acids can expand the scope of proteins available for therapeutics and machine learning platforms can ...

Avicenna Biosciences Inc. has introduced an extension to its machine learning (ML) technology platform to enhance medicinal chemistry and expedite clinical-stage drug discovery.

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...

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 ...