All artificial intelligence articles
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ResearchMachine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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Research
AI 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
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Research
Dataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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Feature
Changing the game in protein structure prediction
Have AlphaFold and other machine learning techniques essentially solved the formerly fiendish problem, or is there still more to be done? Clare Sansom reports
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Opinion
Turning negative results into positives
Publishing unsuccessful experiments is more important than ever as we try to train machines in chemistry
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Opinion
From the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound
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Research
AlphaFold works with other AI tools to go from target to hit molecule in 30 days
End-to-end AI drug discovery process predicts potential inhibitors for a protein implicated in liver cancer
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Business
Encoding creativity in drug discovery
Machine learning can complement and reinforce human intuition and experience
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Opinion
How will AI and automation change chemistry?
It’s going to change our lives. But it’s not clear in what ways
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Sponsored
SmartChemistry brings the power of AI and machine learning into your lab
Digital chemistry technologies provide the tools to accelerate your research
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Feature
What does AI mean for chemistry?
Phil Ball looks at whether letting machines do our thinking for us will change our understanding of chemistry itself
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Opinion
The psychology of our future with AI
It’s time to accept that digitalisation is changing laboratory work, and embrace the opportunity
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Research
AI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
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Opinion
How long until papers list an AI as an author?
Artificial intelligence is superior to humans at numerous tasks, but it is still vulnerable to human biases
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Research
Algorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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Opinion
Exploring AlphaFold’s knowledge of energy landscapes
The algorithm needs a little help to find the global energy minimum
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Research
AI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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Research
AI discovers the best general conditions yet for cross couplings, doubling yields
Algorithm works with robotic experimenter on tricky Suzuki–Miyaura reactions
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News
AI picks out fake science
Textual analysis tool flags manuscripts that may have come from paper mills
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Opinion
Why AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
