Machine learning – Page 4
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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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ResearchMachine learning navigates vast materials space to discover new high-performance alloys
Neural net suggested unusual element combination to create better Invar alloys
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ResearchAmide library created at speed with machine learning and stopped-flow chemistry
Approach used 90% less starting material than continuous flow equivalent
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NewsAI picks out fake science
Textual analysis tool flags manuscripts that may have come from paper mills
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OpinionWhy AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
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NewsYield-predicting AI needs chemists to stop ignoring failed experiments
For machine-learning algorithms to make accurate yield predictions, chemists need to start reporting more low-yielding reactions and spell out implied experimental details
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ResearchAI-engineered enzyme eats entire plastic containers
Enzyme with only five amino acid alterations depolymerises 51 different PET products faster and at lower temperature than other proteins
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ResearchAI tool finds green ways to turn chemical waste into drugs
Circular approach for industry by-products considers environmental, economic and geographic aspects to rank predicted routes for real-world applications
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ResearchAutomated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
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NewsDrug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX
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ResearchThis computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
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ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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OpinionThe chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
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OpinionThe law of conservation of data
AI and machine learning are useful and powerful, but they need high quality data inputs that aren’t available yet for drug discovery
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ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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ResearchUnsupervised machine-learning tool could accelerate catalyst discovery
The approach was able to identify phosphine ligands that may form dinuclear palladium(I) complexes using only five experimental data points
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ResearchMinority Report-esque AI predicts new designer drugs before they’re made
Machine learning program accurately predicts structure of unknown psychoactive substances from mass spectra alone
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ResearchAre organic chemists discovering fewer reactions than they were decades ago?
Analysis of millions of transformations reveals reliance on popular methods – and the rise of complex reactions
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BusinessPredicting and preventing production losses with AI
Seebo’s machine learning technology helps chemical manufacturers get deep insight into their processes
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WebinarSublime precursors: how modelling organometallics at surfaces drives innovation in materials processing
Explore atomic-scale simulation workflows – and learn about key precursor properties and the thermodynamics of adsorption