Computational chemistry – Page 5
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ResearchMachine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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ResearchAI 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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ResearchOpen source software could deliver huge time savings for computational chemists
Program could improve efficiency of operations and automated solutions
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ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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FeatureChanging 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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OpinionTurning negative results into positives
Publishing unsuccessful experiments is more important than ever as we try to train machines in chemistry
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OpinionFrom the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound
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ResearchAlphaFold 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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BusinessEncoding creativity in drug discovery
Machine learning can complement and reinforce human intuition and experience
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ArticleYou don’t need coding to be a chemist
Writing your own software can be useful, but what matters is knowing how to use it
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FeatureWhat 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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OpinionThe 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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OpinionHow 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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ArticleSmartChemistry 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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ResearchAI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
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OpinionHow 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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ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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OpinionExploring AlphaFold’s knowledge of energy landscapes
The algorithm needs a little help to find the global energy minimum
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ResearchMachine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
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NewsJournals to trial tool that automatically flags reproducibility and transparency issues in papers
Software aims to check a paper’s trustworthiness