All Machine learning articles
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ResearchMachine learning tool fed red wines’ chemical profiles can deduce where they’re from
Statistical tool matches wines to their estates with 100% accuracy
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ResearchRobotic chemistry lab joins forces with Google AI to predict then make new inorganic materials
Algorithm discovered more than 2 million inorganic structures
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ResearchFleeting phenomenon of water autoionisation pinned down by neural network simulations
Modelling sheds light on a process that has been known for over a century but was tricky to understand
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OpinionSlow march of the retrosynthesis robots
Software synthesis suggestions are hampered by biased and incomplete datasets
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WebinarCO₂ storage, magic doors and machine learning
Join us on 22 November to learn how machine learning based simulations with Matlantis help rationalise long-time CO₂ storage experimental results
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WebinarData-driven materials innovation: where machine learning meets physics
Speed up materials innovation, save time & cost by leveraging a combination of physics-based simulations and chemistry-informed machine learning
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Research86-year old Hammett equation gets a machine learning update
Algorithm opens the door to improved understanding of aromatic substituent effects
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CareersWorking at the forefront of AI
Petrina Kamya’s curiosity has led her across sectors to become a leader in drug discovery
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SponsoredA three step strategy to make your research more sustainable
How chemistry data can make your reactions greener
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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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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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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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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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SponsoredYou 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