Machine learning
The latest chemistry news and research on machine learning, including reaction prediction, synthesis planning and drug and material discovery, from the Royal Society of Chemistry's magazine, Chemistry World
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ResearchAI predicts transition states with exceptional precision
Model can complete tasks in under a second that take conventional methods hours
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FeatureCrystal clear structure prediction
As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports
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ResearchAI inspired by AlphaFold can predict chromatin structures found in chromosomes
System could help unravel how genome folding influences genes
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ResearchGenerative AI pipeline creates promising antimicrobial peptides
AI model extrapolates beyond training data to predict diverse antimicrobial structures
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News‘Chemistry will no longer be an exclusive club’: how AI is changing Omar Yaghi’s work
UC Berkeley’s reticular chemistry pioneer tells us about his new institute using AI to tackle climate change
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OpinionRobots queuing up to fail
Claims of an AI revolution in drug discovery are missing the biggest problem
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ResearchChemists use AI to uncover pigments used on Berlin Wall murals
Researchers hope work will help to preserve this art
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OpinionLetters: December 2024
Readers share concerns over classifying ethanol as reprotoxic, celebrate undergraduate practical innovation, and more
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ResearchAI tool learns to build molecules fragment by fragment
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
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NewsAlphaFold developer says AI is just getting started in science
Chemistry Nobel laureate John Jumper says latest version of AlphaFold is making good progress on interactions between molecules and protein
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ResearchLarge language models are better than humans at answering chemistry questions
AI models outperform human chemists in every topic area. But are they really better chemists?
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OpinionDid AI just win the Nobel prizes in physics and chemistry?
The importance of the expert eye in scientific progress
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OpinionLarge language models are great, but they don’t speak to me
AI has some made tremendous achievements, but some things mean more than words
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OpinionThis year’s chemistry Nobel proves it’s hard to make predictions
It’s been a long journey from the myoglobin model
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NewsTwenty ways AI is advancing chemistry
List reveals how machine learning is already changing the central science
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NewsProtein design and structure prediction wins chemistry Nobel prize
David Baker, Demis Hassabis and John Jumper were rewarded for creating computational tools to design proteins and predict their structures that have ‘revolutionised biological chemistry’
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NewsPhysics Nobel prize goes to artificial neural networks and machine learning
Research inspired by how brains learn now powers cutting-edge technology in smartphones and scientific research
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WebinarPurposeful simulation: Maximising impact in surface chemistry modelling
Learn how to select appropriate computational models to deliver impact in surface chemistry research
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ResearchProteins with multiple structures open up AlphaFold’s black box
AI prediction model often fails to identify fold-switching, helping show how it works and the limits of its usefulness
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ResearchElectrochemical series for materials makes predicting oxidation states easy
Machine-learning trained model could open up new opportunities in materials discovery