BIOENGINEER

Machine learning reads conservation test papers to reconstruct old ink chemistry

Researchers trained a neural network on paired indicator-paper and ink measurements from archival manuscripts, recovering elemental ink compositions from protected documents such as Copernicus's ...

Machine learning simulations reveal how plastic transforms into hard carbon

In a new study published in Chemical Science, researchers from the University of Oxford's Department of Chemistry have used ...
Phys.org

Breakthrough reported in machine learning-enhanced quantum chemistry

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 ...

Can Machine Learning Interatomic Potentials Bring New Value to Computational Materials Chemistry?

It shows the relationship between interatomic distance and energy. I believe you learned it with the idea that the position w ...
Yahoo

Machine learning cracked the protein-folding problem and won the 2024 Nobel Prize in chemistry

Add Yahoo as a preferred source to see more of our stories on Google. Although the Nobel Prizes in physics and chemistry are awarded separately, there is a fascinating connection between the winning ...
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 ...
BIOENGINEER

Machine learning simulations trace how plastic turns into hard carbon atom by atom

Oxford chemists used machine learning-driven atomistic simulations to show how the polymer PVDC breaks down into hard carbon, ...
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Machine learning helps solve a central problem of quantum chemistry

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 ...
newswise

Researchers Demonstrate Quantum Computing's Abilities in Chemistry

Newswise — Kenneth Merz, PhD, of Cleveland Clinic's Center for Computational Life Sciences, and a research team are testing quantum computing’s abilities in chemistry through integrating machine ...
Science Daily

Artificial intelligence and molecule machine join forces to generalize automated chemistry

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 ...
C&EN

Machine learning predicts possible antimicrobial peptides

Researchers say they have come up with two new antibiotic peptide candidates using a combination of machine learning, molecular dynamics, and experiments(Nat. Biomed. Eng. 2021, DOI: ...
Nature

Computation and Machine Learning for Chemistry

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 ...