Machine learning – Page 6
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ResearchMachine-learning software competes with human experts to optimise organic reactions
Researchers say the tool is an inexpensive approach to yield optimisation for chemistry labs that can’t afford robots
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ResearchUniversal chemistry software can turn words into chemicals
System could be the beginning of a brave new world of democratised chemistry
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ResearchLiquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets
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ResearchAI reactivity predictor considers both molecular and electronic properties
Machine-learning model tested on electrochemical systems
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ResearchAlgorithm predicts mortality of Covid-19 patients from blood biomarkers
Artificial intelligence tool to help doctors prioritise treatment
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ResearchAlgorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
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ResearchMachine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
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ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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NewsOpen source antiviral dataset released to aid fight against Covid-19
CAS collection hosts 50,000 compounds with potential to treat coronavirus infections
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ResearchProgram that automatically interprets NMR spectra is boon for structure elucidation
Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure
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Research‘Liquid biopsy’ blood test accurately spots cancer by detecting DNA methylation
Power of AI harnessed to identify 50 different cancers before symptoms have even begun to emerge
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ResearchStructure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program
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ResearchAI tool screens 107 million molecules, discovers potent new antibiotics
Deep learning approach could help in fight against drug-resistant bacteria
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PodcastYou Look Like a Thing and I Love You by Janelle Shane – Book club
We talk about Janelle Shane’s dive into the depths of AI weirdness
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ResearchProgram finds 5 million synthetic routes to complex chemicals
Only around five hundred ‘tactical combinations’ for advanced organic synthesis existed – until Chematica was let loose on the problem
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ArticleArtificial intelligence: on the cusp of a digital revolution
AI is transforming the pharma industry and its drug discovery pipeline
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ResearchMachine learning predicts electron densities with DFT accuracy
Non-covalent interactions and electron densities can be explored quickly without the need for expensive and time-consuming quantum chemical calculations
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ResearchLanguage-based software’s accurate predictions translate to benefits for chemists
State-of-the-art design for computer language processing results in improved models for predicting chemistry
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ResearchHuman biases cause problems for machines trying to learn chemistry
Including ‘unpopular’ reagents and reaction conditions into datasets could lead to better machine-learning models