Machine learning – Page 4
-
ResearchAI 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
-
ResearchAutomated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
-
NewsDrug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX
-
ResearchThis computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
-
ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
-
OpinionThe chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
-
OpinionThe 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
-
ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
-
ResearchUnsupervised 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
-
ResearchMinority 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
-
ResearchAre 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
-
BusinessPredicting and preventing production losses with AI
Seebo’s machine learning technology helps chemical manufacturers get deep insight into their processes
-
WebinarSublime 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
-
ResearchMachine learning accurately predicts RNA structures using tiny dataset
Development could lead to better understanding of RNA and new medicines
-
WebinarDigitalisation 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
-
ResearchApp 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
-
WebinarFind robust operating points using JMP’s Simulation Experiment tool
Learn how simulations can be used to minimise defect rate and improve crucial targets
-
ResearchNeural network scours vast chemical space to design drug-delivering peptides
Oligonucleotide drug activity boosted 50-fold with peptide designed by machine learning algorithm
-
ResearchMachine-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
-
NewsMachine 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