Computational chemistry – Page 3
-
ResearchComputer vision accelerates self-driving reaction workups from being automated to autonomous
Platform understands significance of solid residues, liquid levels, homogeneity, turbidity and colours
-
OpinionCrystal prophecies
There’s no guarantee that making a thermodynamically feasible structure will be easy, or even possible
-
ResearchAI flies solo to optimise an organic photovoltaic device
High-throughput workflow guided by artificial intelligence identifies parameters to maximise power conversion efficiency
-
OpinionOne year on from ChatGPT’s launch does it offer hope or hype for science?
Chatbots could help chemists but their limitations need to be understood
-
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
-
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
-
CareersOnline resources for chemists
A selection of tools, databases and advice sites to support your research
-
ResearchMachine learning tool fed red wines’ chemical profiles can deduce where they’re from
Statistical tool matches wines to their estates with 100% accuracy
-
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
-
ResearchRobotic chemistry lab joins forces with Google AI to predict then make new inorganic materials
Algorithm discovered more than 2 million inorganic structures
-
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
-
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
-
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
-
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
-
OpinionSlow march of the retrosynthesis robots
Software synthesis suggestions are hampered by biased and incomplete datasets
-
WebinarCO₂ storage, magic doors and machine learning
Learn how machine learning based simulations with Matlantis help rationalise long-time CO₂ storage experimental results
-
ResearchInstanton theory extended to describe quantum tunnelling through a conical intersection
Quantum pathfinding cuts computational burden and offers fresh insights
-
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
-
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
-
CareersHow to use large language models in chemistry
Five ways that chemists can use GPT-4 and other generative AI tools