All artificial intelligence articles
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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
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Research
AI-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
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Research
AI 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
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News
Drug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX
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Research
Molecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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Opinion
The chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
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Opinion
The 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
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Research
Algorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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Research
Unsupervised machine-learning tool could accelerate catalyst discovery
The approach was able to identify phosphine ligands that may form dinuclear palladium(I) complexes using only five experimental data points
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Research
Minority Report-esque AI predicts new designer drugs before they’re made
Machine learning program accurately predicts structure of unknown psychoactive substances from mass spectra alone
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Business
Predicting and preventing production losses with AI
Seebo’s machine learning technology helps chemical manufacturers get deep insight into their processes
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Research
Machine learning accurately predicts RNA structures using tiny dataset
Development could lead to better understanding of RNA and new medicines
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Webinar
Find robust operating points using JMP’s Simulation Experiment tool
Learn how simulations can be used to minimise defect rate and improve crucial targets
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Research
Neural network scours vast chemical space to design drug-delivering peptides
Oligonucleotide drug activity boosted 50-fold with peptide designed by machine learning algorithm
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News
Machine learning delivers ‘human genome’ moment for proteins
Protein structure prediction tools AlphaFold and RoseTTAFold take the latest steps towards maturity and make their software open source
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Webinar
The era of data analytics: What it takes to succeed beyond the hype
Find out how to make better decisions about your data using analytics and subject matter knowledge
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Webinar
The age of digital chemistry
Join us to learn how data can solve existing bottlenecks in synthetic chemistry and why data analysis demands a multidisciplinary approach
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News
Artificial intelligence system can predict the impact of research
Scientists say the system could be used to find ‘hidden gems’ of research and guide research funding allocations
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Research
AI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
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Webinar
A recipe for success in exploiting machine learning and data science
Join us to discover how data science and big data are revolutionising decision making – and why claims that experts are no longer needed are misleading
