Computational chemistry – Page 4
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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
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WebinarIntroducing Azure Quantum Elements: accelerating scientific discovery
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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OpinionShape is not enough to distinguish life from abiotic systems
No morphological differences between living and non-living systems are yet known
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OpinionNavigating the literature torrent
It’s humanly impossible to filter and read everything worthwhile – let’s embrace assistance
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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
The recording for this webinar is now available directly via the CCDC website – see below for details
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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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ResearchAI can suggest Covid-19 antivirals from protein sequence alone
IBM model can also find molecules that bind at different sites on target proteins
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CareersWorking at the forefront of AI
Petrina Kamya’s curiosity has led her across sectors to become a leader in drug discovery
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ArticleA three step strategy to make your research more sustainable
How chemistry data can make your reactions greener
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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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OpinionOrganic chemists should place their trust in machine learning’s black box
Submitting to the higher power of abstraction can strengthen our insights
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OpinionScientific authorship in the time of ChatGPT
With AI-generated texts here to stay, we need to recognise that intellectual work is much more than just writing
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OpinionInterpreting the impact of AI large language models on chemistry
LLMs may outperform Alphafold, but currently struggle to identify simple chemical structures