All Computational articles
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ResearchNeural network-generated odour map connects smells to their chemical structure
Researchers hope to be able to digitise odours to allow specific scents to be put together on demand
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WebinarData-driven materials innovation: where machine learning meets physics
Speed up materials innovation, save time & cost by leveraging a combination of physics-based simulations and chemistry-informed machine learning – join us October 10
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WebinarIntroducing Azure Quantum Elements: accelerating scientific discovery
Join us on 27 September to learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in HPC, AI and quantum computing
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OpinionBeyond the ChatGPT hype
Large language models can be powerful tools for chemistry if we acknowledge their limits
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ResearchChatGPT predicts synthesis conditions for MOFs
Accessible AI tool can assess multitude of protocols for making new porous materials
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Research86-year old Hammett equation gets a machine learning update
Algorithm opens the door to improved understanding of aromatic substituent effects
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WebinarUsing crystallographic structures & data-driven solutions to advance drug design
Learn how structural data can be used to empower molecular discovery at each stage of the drug design pipeline – Join us on 11 October
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ResearchCrystal structure prediction tool a ‘significant and thought-provoking advance’
Algorithm needs just the chemical formula to find the ground state of a crystalline compound
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ResearchVan der Waals crust behind simple parameter that can describe chemical bonds
Penetration index provides a fresh perspective on two-atom interactions
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WebinarCutting-edge cosmetics: innovating for sustainability with machine learning & molecular simulations
Learn how to save cost, reduce time and drive innovation in developing sustainable cosmetic formulations
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ResearchNew neural networks calculate catalysts’ adsorption energy ‘with lightning-fast speed’
AI has been used to overcome the problems of modelling massive molecules on metal surfaces, which could accelerate the design of efficient catalysts
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ResearchMelodies make molecules manipulable with musical machine models
Software represents molecules with sounds, rather than text and pictures
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ResearchMachine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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ResearchOpen source software could deliver huge time savings for computational chemists
Program could improve efficiency of operations and automated solutions
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ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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OpinionFrom the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound
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ResearchAlphaFold works with other AI tools to go from target to hit molecule in 30 days
End-to-end AI drug discovery process predicts potential inhibitors for a protein implicated in liver cancer
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SponsoredYou don’t need coding to be a chemist
Writing your own software can be useful, but what matters is knowing how to use it