Machine learning – Page 5
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WebinarThe age of digital chemistry
Join us to learn how data can solve existing bottlenecks in synthetic chemistry and why data analysis demands a multidisciplinary approach
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NewsArtificial intelligence system can predict the impact of research
Scientists say the system could be used to find ‘hidden gems’ of research and guide research funding allocations
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FeatureComputer-guided retrosynthesis
Machine learning-based systems hope to outperform expert-guided reaction planning technology, finds Andy Extance
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ResearchAI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
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WebinarA recipe for success in exploiting machine learning and data science
Join us to discover how data science and big data are revolutionising decision making – and why claims that experts are no longer needed are misleading
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WebinarStatistics versus machine learning: should we all learn artificial intelligence?
Join us to understand the limitations of deep learning & why advanced statistical modelling is still needed – both in academic curricula and in the toolbox of any scientist or engineer
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ResearchMachine learning tool sets out to find new antimicrobial peptides
IBM researchers say their fully automated AI-driven system could speed up the discovery of molecules for novel antibiotics
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OpinionBehind the screens of AlphaFold
Predicting protein structure doesn’t necessarily say much about function
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ArticleAI and digital simulation for better medicines, made faster
Revolutionising pharma with next-generation technology to optimise and accelerate drug production processes
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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