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AI agents set to democratise computational chemistry

Large language models are powering a new generation of AI agents that could transform computational chemistry from a specialist discipline into one any researcher can use, reports Julia Robinson

Jan 02, 2026

Pure Science

All the science news you can handle in a single feed

Dramatic reductions proposed for US science agencies by Trump administration evaporate

‘Living biosensor’ lights up to detect wine spoilage in real time

Amino acids weave organic molecules into chiral knots

Lithium-free battery breaks voltage barrier for ultra-cheap energy storage

Bid to resurrect US government’s controversial ‘China Initiative’ fails

Three nitrile molecules identified as fresh targets for life-hunting astronomers

In 2023, the UK was the first country to approve a Crispr therapy. How’s it doing?

Crispr therapies will change medicine but there will be challenges along the way

Google’s AlphaGenome wants to do for DNA what AlphaFold did for proteins

Fluids used to preserve Charles Darwin’s Galápagos Island specimens probed by Raman spectroscopy

Environment agency vow to end animal testing in US by 2035 receives mixed reaction

Sabic offloads petrochemicals and plastics plants in Europe and Americas

Brexit led to decline in UK participation in EU research programmes, report finds

Stable copper superatom breaks carbon dioxide electroreduction records

Was the ‘Baghdad battery’ really two cells?

AI research tools benefit individual scientists but may slow scientific progress

Public values scientists but fewer feel informed about science, UK survey finds

Atomic physics gets its own ‘periodic table’ that covers highly charged ions

US air strikes seriously damaged leading research institute in Venezuela

Iupac announces it is moving from the US to a joint home in Spain and Italy

New reagents take the burn out of butyllithium

New material demonstrates ionic conductivity across three states

Funding boost for Grangemouth whisky waste-to-chemicals firms

Quantum dot pioneer and Nobel prize winner Louis Brus dies at 82

NIH agrees to review hundreds of grants halted by Trump administration

Prehistoric humans hunted with poisoned arrows thousands of years earlier than thought

Landmark €4.55 billion investment in Ireland’s research sector and universities announced

Deaths of municipal technicians in Zimbabwe from noxious gases linked to lack of chemistry expertise

Syrian government renews commitment to destroy chemical weapons programme

Purer silicon lets robust quantum computing get started on a new medium

AI tool dramatically reduces computing power needed to find protein-binding molecules

How safe is the next generation of battery chemistries?

Anomeric effect cannot be explained by hyperconjugation alone

Wolffish teeth contain a rare material that shrinks when squeezed rather than expanding

EPA delivers mixed finding on carcinogenic rubber ingredient

Iupac welcomes new year in with a new president

Leading environmental health journal defunded by Trump administration has been saved

Plastic recycling is contracting when it needs to grow

One year on, Trump’s second term has upended US science

Ball-milled sodium provides easy access to organometallic reagent

How chemists are harnessing halogen bonds for asymmetric synthesis

New £50 million centre aims to shake up clinical trials in the UK

Scientists recognised in 2026 New Year’s Honours list

AI agents set to democratise computational chemistry

Aria for chemist who wants to tackle key challenge of our age

Aria for chemist who wants to tackle key challege of our age

US influence on international research partnerships in decline

Supramolecular gels improve performance of aircraft deicing fluids

Prominent environmental health journal disappears, but it’s in transition

Stiffest organic crystals reported to date discovered in well-known material