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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ResearchAlgorithm designs proteins from scratch that can bind drugs and small molecules
Strategy could stop an overdose or produce an antidote to a poison
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ResearchBrewing better Belgian beer with artificial intelligence
Machine learning tool can predict a beer’s taste and quality and which flavour compounds could improve it
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ResearchAI could provide new approach to assessing chemical toxicity thresholds in aquatic organisms
Model showed excellent predicative ability and could cut animal testing in pollution research
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ResearchGPT-3 trained and tuned to predict molecular properties
A better understanding of Smiles helps GPT-3 recognise chemically relevant patterns
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ArticleMicrosoft’s AI and high-performance computing system powers new battery discovery
Azure Quantum Elements platform speeds up discovery of solid-state electrolyte from decades to weeks
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ResearchNew analysis raises doubts over autonomous lab’s materials ‘discoveries’
Experimental and computational issues flagged as researchers conclude that a fully automated lab failed to make new materials
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ResearchFirst GPT-4-powered AI lab assistant independently directs key organic reactions
Large language model takes control after being prompted to do Suzuki and Sonogashira couplings
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ResearchComputer vision accelerates self-driving reaction workups from being automated to autonomous
Platform understands significance of solid residues, liquid levels, homogeneity, turbidity and colours
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OpinionOne year on from ChatGPT’s launch does it offer hope or hype for science?
Chatbots could help chemists but their limitations need to be understood
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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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ArticleA 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