Computational chemistry – Page 3
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NewsDisappointing AI judgment could have a ‘catastrophic effect’ on UK science
Warnings that loose legal definitions in case could also threaten innovation in chemistry
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ResearchAlgorithm predicts bitterness from mass spectra data alone
New tool could find use in food science and drug development
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NewsElemental analysis under scrutiny again as competition raises accuracy questions
Doubts grow over the standard used by journals as competition highlights 26% failure rate with simple molecule
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WhitepaperOptimising synthesis: SYNTHIA & green chemistry
Reduce step counts, improve yields and atom economy while reducing environmental impact, all with a little computational help
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ResearchWater droplets accelerate formation of mineral nanoparticles essential for life
Calculations and experiments reveal that water microdroplets may play role in soil formation
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OpinionOur hunger for data could be an unhealthy diet
Synthetic data is both an answer and a problem
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FeatureWhy are computational chemists making up their data?
‘Synthetic data’ is being used in chemistry, but is it something we should worry about? Hayley Bennett explains
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ResearchLabs across the globe networked by AI discover state-of-the-art emitters for lasers
Demonstration shows how algorithms could organise timing and match specialist equipment to experiments
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WebinarExpanding AI and next generation simulation tools to accelerate scientific discovery
Learn how new AI and HPC capabilities will enable novel solutions to complex chemistry problems
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ResearchAI predicts vape flavours can break down into potentially harmful compounds when heated
Flavours may decompose into harmful carbonyls, alkenes and aromatics when heated
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NewsAre we rushing ahead with AI in the lab?
Patience will be key to making machine learning indispensable – and practical – for chemistry
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ArticleIf you think data is the new oil, you’re thinking too crudely
The differences are more important than the similarities
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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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ResearchSimulations track how MOFs adsorb water, one molecule at a time
‘You can almost drink our water model because it’s so realistic’
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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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ResearchModel explains why water can freeze at different temperatures
The research could have applications in snowmaking, cloud seeding and beyond
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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