Machine learning – Page 2
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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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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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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
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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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OpinionHow long until papers list an AI as an author?
Artificial intelligence is superior to humans at numerous tasks, but it is still vulnerable to human biases
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ResearchMachine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
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NewsJournals to trial tool that automatically flags reproducibility and transparency issues in papers
Software aims to check a paper’s trustworthiness
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ResearchPowerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
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ResearchAI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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ResearchControversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
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ResearchMachine learning navigates vast materials space to discover new high-performance alloys
Neural net suggested unusual element combination to create better Invar alloys
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ResearchAmide library created at speed with machine learning and stopped-flow chemistry
Approach used 90% less starting material than continuous flow equivalent