Physical chemistry – Page 7
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OpinionInterpreting the impact of AI large language models on chemistry
LLMs may outperform Alphafold, but currently struggle to identify simple chemical structures
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ResearchMelodies make molecules manipulable with musical machine models
Software represents molecules with sounds, rather than text and pictures
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Research‘Dynamic bonds’ reshape the rules of aromaticity and chirality
Discoveries could contribute to new understanding of organic chemistry, triggering applications in catalysis and materials science
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ResearchHarvesting water from the air with organic crystals
Discovery could lead to novel technologies for fighting water scarcity
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ResearchMachine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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ResearchAI identifies molecules from their featureless visible spectrum
Forget about trying to interpret peaks and let machine learning identify organic compounds from their entirely smooth visible spectrum
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ResearchOpen source software could deliver huge time savings for computational chemists
Program could improve efficiency of operations and automated solutions
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ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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ResearchNew theory provides answers to why metals have the structures that they do
The simple concept shows that a metal’s structure results from chemical interactions between localised electrons, challenging the traditional free electron gas model
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FeatureChanging the game in protein structure prediction
Have AlphaFold and other machine learning techniques essentially solved the formerly fiendish problem, or is there still more to be done? Clare Sansom reports
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OpinionTurning negative results into positives
Publishing unsuccessful experiments is more important than ever as we try to train machines in chemistry
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ResearchUnique molecular state at ultracold temperatures points way to controlling chemical reactions
Deeper understanding of interactions close to absolute zero could also aid creation of exotic quantum matter
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OpinionFrom the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound
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ResearchAlphaFold works with other AI tools to go from target to hit molecule in 30 days
End-to-end AI drug discovery process predicts potential inhibitors for a protein implicated in liver cancer
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BusinessEncoding creativity in drug discovery
Machine learning can complement and reinforce human intuition and experience
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ArticleYou don’t need coding to be a chemist
Writing your own software can be useful, but what matters is knowing how to use it
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FeatureWhat does AI mean for chemistry?
Phil Ball looks at whether letting machines do our thinking for us will change our understanding of chemistry itself
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OpinionThe psychology of our future with AI
It’s time to accept that digitalisation is changing laboratory work, and embrace the opportunity
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ArticleSmartChemistry brings the power of AI and machine learning into your lab
Digital chemistry technologies provide the tools to accelerate your research
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OpinionHow will AI and automation change chemistry?
It’s going to change our lives. But it’s not clear in what ways