All algorithms articles
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ResearchAlgorithm predicts bitterness from mass spectra data alone
New tool could find use in food science and drug development
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ResearchMachine learning tool fed red wines’ chemical profiles can deduce where they’re from
Statistical tool matches wines to their estates with 100% accuracy
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Research86-year old Hammett equation gets a machine learning update
Algorithm opens the door to improved understanding of aromatic substituent effects
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ResearchCrystal structure prediction tool a ‘significant and thought-provoking advance’
Algorithm needs just the chemical formula to find the ground state of a crystalline compound
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OpinionOrganic chemists should place their trust in machine learning’s black box
Submitting to the higher power of abstraction can strengthen our insights
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ResearchAI identifies molecules from their featureless visible spectrum
Forget about trying to interpret peaks and let machine learning identify organic compounds from their entirely smooth visible spectrum
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ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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OpinionExploring AlphaFold’s knowledge of energy landscapes
The algorithm needs a little help to find the global energy minimum
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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
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NewsJournals to trial tool that automatically flags reproducibility and transparency issues in papers
Software aims to check a paper’s trustworthiness
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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
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ResearchAI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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ResearchAI discovers the best general conditions yet for cross couplings, doubling yields
Algorithm works with robotic experimenter on tricky Suzuki–Miyaura reactions
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ResearchMachine learning navigates vast materials space to discover new high-performance alloys
Neural net suggested unusual element combination to create better Invar alloys
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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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WebinarSpeed up process development by making more from your offline and online data
Learn how the biotechnology R&D team at Clariant uses statistical modelling techniques to speed up the process development of their bio-ethanol product
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WebinarUnlock the potential of definitive screening designs to drive your projects forward
In this webinar we help demystify DSDs and reveal how their complexity can be harnessed for manufacturing processes
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WebinarFind 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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ResearchNeural network scours vast chemical space to design drug-delivering peptides
Oligonucleotide drug activity boosted 50-fold with peptide designed by machine learning algorithm