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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ResearchNeural network trained to classify crystal structure errors in MOF and other databases
Study serves as a reminder that machine learning models are only as good as the data they are trained on
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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