Computational chemistry – Page 6
-
OpinionThe psychology of our future with AI
It’s time to accept that digitalisation is changing laboratory work, and embrace the opportunity
-
ArticleSmartChemistry brings the power of AI and machine learning into your lab
Digital chemistry technologies provide the tools to accelerate your research
-
OpinionHow will AI and automation change chemistry?
It’s going to change our lives. But it’s not clear in what ways
-
ResearchAI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
-
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
-
ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
-
OpinionExploring AlphaFold’s knowledge of energy landscapes
The algorithm needs a little help to find the global energy minimum
-
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
-
ResearchGigantic database of building blocks will help artificial intelligence uncover new organocatalysts
Publicly available dataset containing thousands of structures could help chemists develop data-driven reaction optimisation methods for organic synthesis
-
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
-
ResearchAI discovers the best general conditions yet for cross couplings, doubling yields
Algorithm works with robotic experimenter on tricky Suzuki–Miyaura reactions
-
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
-
ArticleA paradigm shift in the development of environmentally sustainable consumer packaged goods
Simulation technologies can shortcut the design process for new materials
-
ArticleDriving environmental sustainability across the polymer supply chain with a digital chemistry strategy
From synthesis to formulation, manufacturing, recycling and reprocessing, computational modelling supports every part of process
-
Research‘Periodic table’ of hydrocarbons maps ‘magic’ molecules with exceptional stability
Computational chemists calculate the stability of hydrocarbons and design a map with potential predictive power