Computational chemistry – Page 3
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NewsArtificial intelligence could ‘revolutionise’ chemistry but researchers warn of hype
Survey of European scientists sees them stress the importance of human experts in chemical research
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NewsLandmark intellectual property ruling could offer new opportunities for chemists working with AI
UK court’s decision that an artificial neural network can be patented could have widespread ramifications
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CareersOnline resources for chemists
A selection of tools, databases and advice sites to support your research
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ResearchMachine learning tool fed red wines’ chemical profiles can deduce where they’re from
Statistical tool matches wines to their estates with 100% accuracy
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WhitepaperAccelerating scientific discovery with cutting-edge computing
Learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in High-performance computing, AI and quantum computing
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ResearchRobotic chemistry lab joins forces with Google AI to predict then make new inorganic materials
Algorithm discovered more than 2 million inorganic structures
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NewsFuture House wants to build an AI biologist. They’re looking to a chemistry LLM for inspiration
ChemCrow has already recorded success researching, designing and producing an insecticide on its own
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NewsFighting fire with fire: AI can detect phony AI-generated chemistry papers
AI detector created can distinguish human-written chemistry papers from ChatGPT-authored ones with 98–100% accuracy
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ResearchCrystal structure predictions get real with accurate calculations that will aid pharma
Characterisation engine could help drug companies avoid costly mistakes like those that hit Aids drug ritonavir
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ResearchFleeting phenomenon of water autoionisation pinned down by neural network simulations
Modelling sheds light on a process that has been known for over a century but was tricky to understand
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OpinionSlow march of the retrosynthesis robots
Software synthesis suggestions are hampered by biased and incomplete datasets
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WebinarCO₂ storage, magic doors and machine learning
Learn how machine learning based simulations with Matlantis help rationalise long-time CO₂ storage experimental results
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ResearchInstanton theory extended to describe quantum tunnelling through a conical intersection
Quantum pathfinding cuts computational burden and offers fresh insights
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NewsChina considers stripping degrees from academics who misuse AI
Current and former university students in China shown to have used artificial intelligence tools to write dissertations could get degrees revoked
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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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CareersHow to use large language models in chemistry
Five ways that chemists can use GPT-4 and other generative AI tools
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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