Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
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Research
Algorithm 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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Research
Simulations 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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Research
Brewing 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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Research
Model explains why water can freeze at different temperatures
The research could have applications in snowmaking, cloud seeding and beyond
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Research
AI 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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Research
GPT-3 trained and tuned to predict molecular properties
A better understanding of Smiles helps GPT-3 recognise chemically relevant patterns
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Article
Microsoft’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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Research
New 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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Webinar
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Research
First 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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Research
Computer 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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Opinion
Crystal prophecies
There’s no guarantee that making a thermodynamically feasible structure will be easy, or even possible
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Research
AI flies solo to optimise an organic photovoltaic device
High-throughput workflow guided by artificial intelligence identifies parameters to maximise power conversion efficiency
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Opinion
One 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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News
Artificial intelligence could ‘revolutionise’ chemistry but researchers warn of hype
Survey of European scientists sees them stress the importance of human experts in chemical research
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News
Landmark intellectual property ruling could offer new opportunities for chemists working with AI
UK court’s decision that an artificial neural network can be patented could have widespread ramifications
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Careers
Online resources for chemists
A selection of tools, databases and advice sites to support your research
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Research
Machine 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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Whitepaper
Accelerating scientific discovery with cutting-edge computing
Learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in High-performance computing, AI and quantum computing
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Research
Robotic chemistry lab joins forces with Google AI to predict then make new inorganic materials
Algorithm discovered more than 2 million inorganic structures