Machine learning – Page 3
-
OpinionHow long until papers list an AI as an author?
Artificial intelligence is superior to humans at numerous tasks, but it is still vulnerable to human biases
-
ResearchMachine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
-
NewsJournals to trial tool that automatically flags reproducibility and transparency issues in papers
Software aims to check a paper’s trustworthiness
-
ResearchPowerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
-
ResearchAI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
-
ResearchControversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
-
ResearchMachine learning navigates vast materials space to discover new high-performance alloys
Neural net suggested unusual element combination to create better Invar alloys
-
ResearchAmide library created at speed with machine learning and stopped-flow chemistry
Approach used 90% less starting material than continuous flow equivalent
-
NewsAI picks out fake science
Textual analysis tool flags manuscripts that may have come from paper mills
-
OpinionWhy AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
-
NewsYield-predicting AI needs chemists to stop ignoring failed experiments
For machine-learning algorithms to make accurate yield predictions, chemists need to start reporting more low-yielding reactions and spell out implied experimental details
-
ResearchAI-engineered enzyme eats entire plastic containers
Enzyme with only five amino acid alterations depolymerises 51 different PET products faster and at lower temperature than other proteins
-
ResearchAI tool finds green ways to turn chemical waste into drugs
Circular approach for industry by-products considers environmental, economic and geographic aspects to rank predicted routes for real-world applications
-
ResearchAutomated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
-
NewsDrug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX
-
ResearchThis computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
-
ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
-
OpinionThe chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
-
OpinionThe law of conservation of data
AI and machine learning are useful and powerful, but they need high quality data inputs that aren’t available yet for drug discovery
-
ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems