Computational chemistry – Page 13
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Podcast
You 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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Review
You Look Like a Thing and I Love You: How Artificial Intelligence Works and Why It’s Making the World a Weirder Place
From giraffes to strange pickup lines, this delightful and often laugh-out-loud book will help anyone understand AI better
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Research
Computer says no to membrane-bound life on Titan
Scientists quash inside–out cell membrane theory but don’t completely rule out possibility of life on cryogenic liquid hydrocarbon worlds
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Research
Program 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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Research
Ring of pure carbon takes on negative charge
Scientists use simulations to reveal the properties of the newest carbon allotrope
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Research
‘Ideal’ water splitting catalysts actually exist, simulations find
New computational model could accelerate the discovery of cheaper and more efficient catalysts
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Research
Positron dihalides join exotic group of molecules that combine matter and antimatter
Theoretical evidence that positronic covalent bonds between halide anions would be energetically stable
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Article
Pharma and healthcare meets data and digitalisation
UK-based company Life Science Integrates exists to facilitate collaboration between digital, pharma and life sciences industries – helping form partnerships that revolutionise healthcare
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Article
Artificial intelligence: on the cusp of a digital revolution
AI is transforming the pharma industry and its drug discovery pipeline
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News
Structures in more than 150 papers may be wrong thanks to NMR coding glitch
Chemical shift-calculating bug casts doubt on studies ranging from natural product discovery to biosynthesis
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Research
Machine 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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Research
Language-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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Research
Human 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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Research
Retrosynthetic algorithm broadened to design similar, but different, molecules
Chematica can now design efficient syntheses for large compound libraries
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Research
Stitched spectra distinguish over 240k elemental compositions in petroleum sample
Peak performance for mass spectrometry
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Research
Are 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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Research
Algorithm increases certainty of stereochemical assignments in flexible molecules
Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy
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Research
Uncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
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Opinion
Machine-learning Mendeleevs have rediscovered the periodic table
Exposing new dimensions in the relationships between elements
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Research
Geometrically precise metamaterials deform on-demand
Purposeful imperfections programme predictable buckling into soft robotic materials