Collections
AI and automation
In this collection, we explore the latest developments in artificial intelligence (AI) and automation, covering technologies and applications such as machine learning, robotics, laboratory automation and data analysis, and their impact on chemistry research, the profession, and chemistry-using industries.
The robots revolutionising chemistry
Researchers working with automated systems are pushing the boundaries of what chemists can achieve in the lab, reports James Mitchell Crow
What does AI mean for chemistry?
Phil Ball looks at whether letting machines do our thinking for us will change our understanding of chemistry itself
How to automate your lab
Whether it’s robots, automation or software hacks, Nessa Carson finds ways for everyone to improve how they work in the lab
The psychology of our future with AI
It’s time to accept that digitalisation is changing laboratory work, and embrace the opportunity
Encoding creativity in drug discovery
Machine learning can complement and reinforce human intuition and experience
How will AI and automation change chemistry?
It’s going to change our lives. But it’s not clear in what ways
You don’t need coding to be a chemist
Writing your own software can be useful, but what matters is knowing how to use it
Robots in the lab – learn how automation can streamline your workflow
The future of lab automation is promising. Join us to find out answers to the most important questions, and to contribute your knowledge and experience to the discussion.
SmartChemistry brings the power of AI and machine learning into your lab
Digital chemistry technologies provide the tools to accelerate your research
NewsExplainer: Why have protein design and structure prediction won the 2024 Nobel prize in chemistry?
Research that has taken us from sequence to structure and back again
NewsProtein design and structure prediction wins chemistry Nobel prize
David Baker, Demis Hassabis and John Jumper were rewarded for creating computational tools to design proteins and predict their structures that have ‘revolutionised biological chemistry’
NewsPhysics Nobel prize goes to artificial neural networks and machine learning
Research inspired by how brains learn now powers cutting-edge technology in smartphones and scientific research
OpinionLessons from a Nobel laureate teach us how to think better
In a world of AI, chemists need statistical thinking
WebinarPurposeful simulation: Maximising impact in surface chemistry modelling
Learn how to select appropriate computational models to deliver impact in surface chemistry research – join us 12 November
ResearchProteins with multiple structures open up AlphaFold’s black box
AI prediction model often fails to identify fold-switching, helping show how it works and the limits of its usefulness
ResearchElectrochemical series for materials makes predicting oxidation states easy
Machine-learning trained model could open up new opportunities in materials discovery
NewsPredictions for the 2024 chemistry prize highlight growing importance of AI and computational methods
Protein structure prediction, efficient simulations and clean energy among the fields tipped for recognition by chemistry’s top prize
NewsCommission launches call for AI ‘factories’ to aid research and industry
It is hoped these facilities will help speed up development of applications in healthcare, energy, transport, defence and manufacturing
WebinarAI meets chemistry: Standigm’s breakthrough with Synthia Retrosynthesis Software
Discover how Standigm’s use of Synthia can accelerate AI-driven drug discovery
WebinarAccelerating density functional theory for faster calculations
Learn how to significantly speed up simulations on molecular structures with Accelerated DFT
NewsShould scientists be paid when AI chatbots use their work?
Two major scientific publishers have recently sold access to research papers to train AIs at big tech firms
NewsDisappointing AI judgment could have a ‘catastrophic effect’ on UK science
Warnings that loose legal definitions in case could also threaten innovation in chemistry
ResearchAlgorithm predicts bitterness from mass spectra data alone
New tool could find use in food science and drug development
FeatureWhy are computational chemists making up their data?
‘Synthetic data’ is being used in chemistry, but is it something we should worry about? Hayley Bennett explains
ResearchLabs across the globe networked by AI discover state-of-the-art emitters for lasers
Demonstration shows how algorithms could organise timing and match specialist equipment to experiments
WebinarExpanding AI and next generation simulation tools to accelerate scientific discovery
Learn how new AI and HPC capabilities will enable novel solutions to complex chemistry problems
ResearchAI predicts vape flavours can break down into potentially harmful compounds when heated
Flavours may decompose into harmful carbonyls, alkenes and aromatics when heated
NewsAre we rushing ahead with AI in the lab?
Patience will be key to making machine learning indispensable – and practical – for chemistry
ResearchAlgorithm designs proteins from scratch that can bind drugs and small molecules
Strategy could stop an overdose or produce an antidote to a poison
ResearchBrewing better Belgian beer with artificial intelligence
Machine learning tool can predict a beer’s taste and quality and which flavour compounds could improve it
ResearchAI could provide new approach to assessing chemical toxicity thresholds in aquatic organisms
Model showed excellent predicative ability and could cut animal testing in pollution research
ResearchGPT-3 trained and tuned to predict molecular properties
A better understanding of Smiles helps GPT-3 recognise chemically relevant patterns