Computational chemistry – Page 15
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ReviewThe Book of Why: The New Science of Cause and Effect
Artificial intelligence pioneer Judea Pearl and science writer Dana Mackenzie explore causality
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ResearchDispute over reaction prediction puts machine learning’s pitfalls in spotlight
Two research teams’ argument over a reaction-predicting algorithm show that there is still a lot to understand when applying machine learning to chemistry
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ReviewHello World: How to be Human in the Age of the Machine
Mathematician Hannah Fry explores the power and limitations of the algorithms that surround us
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ResearchCatalyst predictor shows drug manufacturing promise
Joint industrial–academic team develops and validates force-field tool for identifying ligands for enantioselective catalysis
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ResearchRobotic organic synthesis to make reproducibility simple in chemistry
Chemputer claims universality after making three drugs without human intervention
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ResearchDiet approach to DFT benchmarking
Self-confessed grumpy physicist calls on developers to stop focusing on molecules and start thinking about solids
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ResearchRemote controlled self-optimising flow synthesis
Online interface could allow virtual sharing of complex kit, and enable simple improvement of reaction conditions
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NewsEuropean commission to invest €1 billion in supercomputers
Fears that Europe is falling behind its competitors on investment in high-power computing
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ResearchMachine learning behind beta boron bonding breakthrough
Study resolves long-standing uncertainty over structure of boron
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ResearchAlgorithm decides on chemical compromises when optimising self-driving experiments
Greek mythology inspires machine-learning approach
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ResearchObserving orbitals solves hydrogen transfer puzzle
Visualising atoms’ wave function lets chemists tell true from indirect hydrogen atom transfer
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ResearchMachine learning makes light work of hard materials
Algorithm successfully identifies superhard compounds, eliminating the need for lengthy trial and error
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ResearchProbability count reveals single atoms under electron microscope
Statistical model removes human bias in finding individual atoms in fuzzy images
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ResearchArtificial intelligence seeks out new anticancer drugs
A combination of machine learning methods yields promising results for drug discovery
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ResearchAI tool could save on animal tests
Algorithm could also help unravel poisoning or environmental contamination cases
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ResearchAI robot tests, predicts and even discovers reactions that are new to chemistry
Robotic chemist finds four unknown reactions and could speed up the discovery of new chemistry
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ResearchAI teaches itself to identify materials – and predict new ones too
Neural network trained up on 50,000 crystal structures shows promise rapidly navigating chemical element combinations