Machine learning – Page 4
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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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Research
Are organic chemists discovering fewer reactions than they were decades ago?
Analysis of millions of transformations reveals reliance on popular methods – and the rise of complex reactions
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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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Webinar
Sublime precursors: how modelling organometallics at surfaces drives innovation in materials processing
Explore atomic-scale simulation workflows – and learn about key precursor properties and the thermodynamics of adsorption
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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
Digitalisation and the future of formulating in modern R&D labs
Learn how to remove barriers at work to implement a true data infrastructure tailored for your business
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Research
App creates floating 3D molecules from hand-drawn chemical structures
MolAR also lets users visualise molecules in water, coffee and fruit by scanning them with a smartphone camera
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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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Research
Machine-learning tool performs stereochemical assignments on SPM images
Identifying chiral centres on SPM images with machine-learning tools only takes a few hours and could save researchers time
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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
Streamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
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Webinar
Moving beyond spreadsheets: rational design of materials using advanced informatics and machine learning
Join us to learn how machine learning and and physics-based modelling can complement each other to create models and new materials
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Webinar
Trends in modern hit discovery: How your ultra-large screens can benefit from machine learning
Join us to learn how your ultra-large screens can benefit from machine learning