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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ResearchAntibiotics designed with the help of AI attack bacteria in entirely new ways
Two new compounds display potent activity against deadly drug-resistant bacteria
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ResearchLLMs could rewrite how AIs predict reactions and plan syntheses
Chemists welcome approach but warn that unthinking dependence on AI should be avoided
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NewsAs AI-designed drug looks to pass final hurdle, will this tech change drug discovery forever?
AI-led drug for chronic lung disease set to enter phase 3 clinical trials, though experts remain divided on AI’s impact in pharma
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ResearchAn overlooked bonding motif appears in many more proteins than was previously realised
Covalent nitrogen–oxygen–sulfur linkages could be a new target for potential drugs
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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’