All articles by Alexander Whiteside
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ResearchAI tool learns to build molecules fragment by fragment
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
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ResearchMelodies make molecules manipulable with musical machine models
Software represents molecules with sounds, rather than text and pictures
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ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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ResearchDouble aromaticity puts a hex on gallium
Planar hexacoordinate cluster isn’t stable when other group 13 elements replace gallium
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ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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ResearchHydrogen bonds join forces to maximise water–water interaction
Cooperative environment encourages stronger chemistry
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ResearchHow the products of fire control the formation of snow
Nadine Borduas-Dedekind brings an organic chemist’s arrow-pushing insight to reactions in the atmosphere
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ResearchAutomatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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ResearchLanguage-based software’s accurate predictions translate to benefits for chemists
State-of-the-art design for computer language processing results in improved models for predicting chemistry
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ResearchUncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
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ResearchBond order through a molecular orbital lens
Study computes diatomic bond orders across the periodic table and reveals new bonding insights
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ResearchSynthesis-searching software’s superior scoring sharpens selections
Realistic costs and diverse suggestions make Chematica more insightful
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ResearchMultitasking graphene ink printed into tiny flexible supercapacitors
Screen-printed devices show strength in numbers
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ResearchDelocalisation pins down meaning of bond order
Reliable bond order definition provides new insights into covalency
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ResearchCarbon bubble-wrap could be packed with interesting behaviour
Theoretical chemists devise nanoscale version of satisfyingly interactive packaging material
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ResearchTech red unmasked
An unusual oxide of radioactive technetium reveals its secrets after 50 years
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ResearchBenchmark for molecular machine learning
Scientists make open-source database to test programs that learn chemistry
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ResearchPlotting a course to new antibiotics
Mapping out the chemical space of peptide antibiotics offers an efficient way to find new compounds