Computational chemistry – Page 5
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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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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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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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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
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ResearchPowerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
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ResearchGigantic database of building blocks will help artificial intelligence uncover new organocatalysts
Publicly available dataset containing thousands of structures could help chemists develop data-driven reaction optimisation methods for organic synthesis
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ResearchAI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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ResearchControversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
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ResearchAI discovers the best general conditions yet for cross couplings, doubling yields
Algorithm works with robotic experimenter on tricky Suzuki–Miyaura reactions