Computational chemistry – Page 12
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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
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ResearchRetrosynthetic algorithm broadened to design similar, but different, molecules
Chematica can now design efficient syntheses for large compound libraries
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ResearchStitched spectra distinguish over 240k elemental compositions in petroleum sample
Peak performance for mass spectrometry
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ResearchAre synthetic chemists out of a job as AI meets automation?
Platform can weigh up a synthetic route, plan it and then carry out it
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ResearchAlgorithm increases certainty of stereochemical assignments in flexible molecules
Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy
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ResearchUncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
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OpinionMachine-learning Mendeleevs have rediscovered the periodic table
Exposing new dimensions in the relationships between elements
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ResearchGeometrically precise metamaterials deform on-demand
Purposeful imperfections programme predictable buckling into soft robotic materials
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ResearchAlgorithm finds the 569 molecules that might drive a waste-free economy
Strategic compounds within a huge chemical network pinpointed by machine learning
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ResearchSolubility simulations solve mystery of why PEG dissolves in water but Keck clips don’t
Answer to puzzle of why such similar polyethers behave so differently could lead to better predictions of a molecule’s solubility
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ResearchTranslating molecules into music helps humans and AI understand proteins
Scientists make amino acids’ vibrations audible to train artificial intelligence programs in protein design
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ResearchArtificial synapse built to resist water and organic solvents at last
Network made from e-synapses learns to recognise handwritten-numbers
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ReviewExhibition: AI: More than Human
The Barbican Centre’s AI: More than Human exhibition explores AI’s origins in history and culture, and delves into the ways the technology is set to change the way we think about intelligence in the future
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Opinion‘Coffee machine’ synthesiser’s first steps
Cartridge-based machine enables non-experts to make heterocycles
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ResearchBond order through a molecular orbital lens
Study computes diatomic bond orders across the periodic table and reveals new bonding insights
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ResearchQuantum mechanical mechanism behind 100-year-old textbook reaction revealed
Study challenges established understanding of Michael addition as it uncovers Pauli repulsion’s key role in halogen catalysis
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ResearchAlgorithm accurately predicts mechanical properties of existing and theoretical MOFs
Machine learning could speed up the production and use of coordination polymers in industry
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BusinessFighting fake medicines
RxAll’s handheld scanner assesses drug quality in real time via a smartphone