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Validation

Validation is the practice of checking what a method produced against something already known to be true, to find out whether its answers can be trusted.

What it is

A method that makes predictions has to be judged somehow. Validation does this by comparing its output with a reference: a measurement made by other means, a result worked out by a person, or an answer settled by earlier work. That reference is often called ground truth, meaning the best available account of what is actually the case. The comparison is only meaningful if the reference was not used to build or tune the method in the first place. Otherwise the method is being asked to repeat something it has already seen, and will look better than it is. So data is usually held back, kept aside and untouched, and brought out only at the end.

Validation needs a measure as well as a reference. Scientists count how often the method agrees, how much it is off by, how many real cases it catches and how many of the cases it flags turn out to be false. Some checks are not statistical at all. A prediction can be tested by going back to the bench and altering the thing predicted, to see whether the system behaves as the prediction implies. Others compare a fast automated result with a slow careful one done by hand on the same material. All of these ask the same question in different ways: does the output survive contact with something independent?

Why scientists use it

Modern research methods, especially those built by machine learning, are good at producing confident output. A model will return an answer for almost any input, and the answer carries no mark of whether it is sound. Validation is what stands in for the judgement of an expert who would have checked the work. It converts a plausible-looking result into a quantity: this often right, this often wrong, wrong in this particular way. Without it, a method's output is a suggestion rather than a finding.

It also tells scientists where a method may be used. A validated error rate sets how much weight a result can bear, whether it is enough on its own or needs confirmation by another technique. When an automated system runs without a person watching each step, validation is the only point at which human judgement enters, so it carries the whole weight of trust in what the system reports.

In the record

Limits

Validation only answers for the cases it was given. A method checked on well-behaved, well-studied examples may fail on the awkward ones, because references exist mostly where earlier work has already succeeded. The reference itself can be wrong, so agreement may mean two methods share a mistake. A single summary figure hides how errors are distributed, and a method can score well overall while failing badly on the cases that matter most. Validation also says nothing about why a method works, so it cannot warn when the conditions it was tested under quietly change.

Written by AIxSci: the background from general knowledge, the examples from checked records.

Every article

168articles
57structural-biology
55materials-chemistry
56astronomy

aix-00279

Machine learning predicts where dopant atoms sit in hexaferrite crystals before refinement

classificationproperty prediction

materials-chemistry · ai-result · Advanced Science · 2026

aix-00278

Neural networks sort millions of stars to build a young-star candidate catalogue

classification

astronomy · ai-result · Astronomy and Astrophysics · 2026

aix-00277

Software reads AlphaFold predictions to infer how protein complexes assemble

structure determination

structural-biology · ai-result · Frontiers in Bioinformatics · 2026

aix-00276

Machine learning sorts a simulated polymer into ordered and disordered beads

classification

materials-chemistry · ai-result · arXiv · 2023

aix-00274

Neural network trained on simulated data hunts solar wave trains in radio spectra

detectionclassification

astronomy · ai-result · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2026

aix-00273

Deep learning model flags bacterial proteins likely to drive infection

classificationstructure determination

structural-biology · ai-result · Bioinformatics · 2026

aix-00272

Tree-based models predict sliding wear of carburised and plain engineering steels

property prediction

materials-chemistry · ai-result · Materials · 2026

aix-00271

Machine learning predicts galaxy 'relicness' from survey measurements, cutting spectroscopy demand

property predictionclassification

astronomy · ai-result · Monthly Notices of the Royal Astronomical Society · 2026

aix-00217

Reconstructing the early universe's density field with a smoothed map of cosmic structure

structure determination

astronomy · ai-result · Astronomy and Astrophysics · 2026

aix-00218

Sparse regression fits crystal force constants to model heat flow and vibrations

property prediction

materials-chemistry · ai-result · npj Computational Materials · 2026

aix-00219

Neural network supplies the sideways flows needed to measure the quiet Sun's magnetic energy

property prediction

astronomy · ai-result

aix-00220

Neural network predicts how titanium alloy grains round off during annealing

property prediction

materials-chemistry · ai-result · Materials · 2023

aix-00221

Neural network measures rotation periods for Kepler's main-sequence stars

property prediction

astronomy · ai-result · arXiv · 2026

aix-00222

Neural networks trained on molecule pairs predict light absorption in stacks of fifty

property predictionsimulation surrogate

materials-chemistry · ai-result · The Journal of Physical Chemistry Letters · 2025

aix-00235

Random forest sorts 130 million Magellanic Cloud sources into ten classes

classification

astronomy · ai-result

aix-00238

Classifiers label individual TESS brightness readings as planet transits or not

classificationdetectionanomaly detection

astronomy · ai-result · arXiv · 2026

aix-00216

Neural network models simulate how lead titanate loses its electrical polarisation on heating

simulation surrogateproperty prediction

materials-chemistry · ai-result · Physical review. B./Physical review. B · 2025

aix-00215

Neural network ranks gravitational wave triggers in search for neutron star mergers

detection

astronomy · ai-result · Physical review. D/Physical review. D. · 2025

aix-00213

Neural networks predict how much ultrasound energy drives magnesia dissolution

property prediction

materials-chemistry · ai-result · ACS Omega · 2023

aix-00245

Neural network trained on survey data retuned to spot transients for a liquid mirror telescope

classification

astronomy · ai-result

aix-00248

Image classifiers flag a gas kink in a young star's disc, pointing to a planet

classification

astronomy · ai-result · The Astrophysical Journal · 2023

aix-00251

Astronomers map the mass of galaxy cluster Abell 2744 using lensed images

classification

astronomy · ai-supporting · Astronomy and Astrophysics · 2022

aix-00254

Neural networks read a fast radio burst's dispersion straight from its spectrum

property prediction

astronomy · ai-result

aix-00209

Neural network turns Kaguya camera images into global maps of lunar surface chemistry

property prediction

astronomy · ai-result · Nature Communications · 2023

aix-00208

Neural network predicts atomic charges from bond lists, without atomic coordinates

property prediction

materials-chemistry · ai-result · Journal of Chemical Information and Modeling · 2024

aix-00205

Machine learning fitted to flexible molecules predicts oxidation potentials and hydration energies

property prediction

materials-chemistry · ai-result · arXiv · 2025

aix-00204

Neural networks stand in for a slow model of interstellar gas clouds

simulation surrogateanomaly detection

astronomy · ai-result · Astronomy and Astrophysics · 2023

aix-00195

Researchers read an AlphaFold model of honey bee vitellogenin's tail end

structure determination

structural-biology · ai-result · Frontiers in Molecular Biosciences · 2022

aix-00158

Structure predictions place an uncharacterised human protein in the BRICHOS family

structure determinationproperty prediction

structural-biology · ai-result · Bioinformatics Advances · 2022

aix-00157

Microscopy and a trained classifier map which E. coli proteins clump together

classificationproperty prediction

structural-biology · ai-result · Scientific Reports · 2022

aix-00156

Protein language model and two classifiers predict where ATP binds on proteins

classification

structural-biology · ai-result · International Journal of Molecular Sciences · 2026

aix-00155

Neural network predicts crystal density of candidate explosives from molecular structure

property prediction

materials-chemistry · ai-result · Journal of Cheminformatics · 2023

aix-00154

AlphaFold models used to map membrane-crossing segments in human proteins

structure determinationproperty prediction

structural-biology · ai-result · Database · 2023

aix-00153

Neural networks pick amino acid sequences for short peptides in protein binding sites

candidate generation

structural-biology · ai-result · Bioinformatics · 2022

aix-00152

Neural networks trained to find the cutting site on serpin proteins

segmentation

structural-biology · ai-result · Bioinformatics Advances · 2026

aix-00151

Classifier sorts true from false AlphaFold predictions of human protein pairs

structure determinationclassification

structural-biology · ai-result · Molecular Cell · 2025

aix-00150

Deep learning sorts crystal structures for single-molecule magnet behaviour

classificationproperty prediction

materials-chemistry · ai-result · IUCrJ · 2024

aix-00149

AlphaFold2 used to predict the shapes of hepatitis E virus copying proteins

structure determination

structural-biology · ai-result · Viruses · 2022

aix-00160

Neural networks predict how zeolites take up carbon dioxide from structure alone

property predictionsimulation surrogatecandidate generation

materials-chemistry · ai-result · ACS Applied Materials & Interfaces · 2024

aix-00162

Software splits coiled-coil proteins into short windows for AlphaFold to model

structure determinationclassification

structural-biology · ai-result · Bioinformatics Advances · 2024

aix-00164

Five structure-prediction models tested on 509 protein–peptide pairs under altered inputs

structure determination

structural-biology · ai-result · Protein Science · 2025

aix-00165

Thin molybdenum disulfide memory cells tested, with reinforcement learning fitting their circuit model

simulation surrogate

materials-chemistry · ai-supporting · Advanced Science · 2025

aix-00166

Neural network assigns protein domains to structural families from sequence alone

classification

structural-biology · ai-result · Bioinformatics · 2023

aix-00167

Neural network scans eleven years of night-sky images for mesospheric wave fronts

detection

astronomy · ai-result · Earth Planets and Space · 2025

aix-00168

Deep learning reads cryo-EM maps alongside AlphaFold3 models to build protein structures

structure determinationdetectionclassification

structural-biology · ai-result

aix-00169

AlphaFold's confidence scores used to predict which disordered protein segments bind LC8

classificationstructure determinationproperty prediction

structural-biology · ai-result · Frontiers in Molecular Biosciences · 2025

aix-00170

Machine learning predicts strength of PLA plastic filled with boron nitride flakes

property prediction

materials-chemistry · ai-supporting · Polymers · 2026

aix-00171

Neural network fills gaps in protein maps from raw diffraction data

structure determination

structural-biology · ai-result · Acta Crystallographica Section D Structural Biology · 2025

aix-00146

Machine learning ranks stable materials by predicted superconducting temperature

property prediction

materials-chemistry · ai-result · arXiv · 2024

aix-00145

Repeating-coil proteins designed from random sequences using AlphaFold2 in an evolution loop

candidate generationstructure determinationclassification

structural-biology · ai-result · Communications Chemistry · 2025

aix-00144

Machine-learned potentials trained to simulate copper ion conductor Cu7PS6 faster

simulation surrogateexperimental design

materials-chemistry · ai-result · arXiv · 2024

aix-00142

Seven machine-learned water models test how density functional choice shapes water's behaviour

simulation surrogate

materials-chemistry · ai-result

aix-00140

Model labels which protein residues are active sites and what job they do

classification

structural-biology · ai-result · Briefings in Bioinformatics · 2025

aix-00138

AI-labelled protein pairs used to test how well function predictors handle unknown proteins

classification

structural-biology · ai-result · Bioinformatics · 2025

aix-00136

Diffusion model generates synthetic images of the Sun sorted by flare strength

candidate generationclassification

astronomy · ai-result · arXiv · 2024

aix-00173

Machine learning predicts nanofibre thickness from electrospinning settings, tested against new scaffolds

property prediction

materials-chemistry · ai-result · Frontiers in Bioengineering and Biotechnology · 2026

aix-00176

Neural network potentials trained by repeatedly checking where models disagree on hydrogen sticking to copper

simulation surrogateexperimental design

materials-chemistry · ai-result · The Journal of Physical Chemistry C · 2023

aix-00135

Clustering algorithm sorts cluster stars from background stars in thirteen open clusters

classification

astronomy · ai-result · arXiv · 2024

aix-00134

Meta-learning lets a cosmology emulator adapt to new galaxy depth maps quickly

simulation surrogate

astronomy · ai-result

aix-00133

Regression models predict how graphene loading changes aluminium's electron emission

property prediction

materials-chemistry · ai-result · Scientific Reports · 2025

aix-00132

Five codes measured galaxy shapes in simulated Euclid images, one using neural networks

property predictionsimulation surrogate

astronomy · ai-supporting · Astronomy and Astrophysics · 2022

aix-00131

Machine-learned potential predicts how chromium sulfide layers rearrange during exfoliation

simulation surrogateproperty prediction

materials-chemistry · ai-result · The Journal of Physical Chemistry C · 2024

aix-00130

Machine-learned potential makes long simulations of CO hydrogenation on rhodium affordable

simulation surrogate

materials-chemistry · ai-result · Journal of Chemical Theory and Computation · 2023

aix-00179

Neural network predicts protein pair binding strength from simplified molecular models

property predictionclassification

structural-biology · ai-result · Nature Communications · 2024

aix-00180

Teaching protein language models to rank mutants from a few dozen lab measurements

property predictionexperimental design

structural-biology · ai-result · Nature Communications · 2024

aix-00183

Neural network predicts nanostructure optics to design a two-colour laser collimator

property predictionsimulation surrogate

materials-chemistry · ai-result · Nanophotonics · 2023

aix-00184

Machine learning scores short protein stretches that mark proteins for destruction

classification

structural-biology · ai-result · Briefings in Bioinformatics · 2024

aix-00185

Protein language model trained to spot lactylated lysines in rice proteins

classification

structural-biology · ai-result · Briefings in Bioinformatics · 2025

aix-00186

Language model trained on protein sequences predicts shape and stability of disordered proteins

property predictionsimulation surrogate

structural-biology · ai-result · The Journal of Physical Chemistry B · 2024

aix-00187

Machine-learned force field used to model two crystal forms of formamide

property predictionsimulation surrogate

materials-chemistry · ai-result · Journal of Chemical Theory and Computation · 2023

aix-00188

Machine learning sorts antibody heavy chains by the germ they target

classification

structural-biology · ai-result · PLoS ONE · 2026

aix-00189

Benchmarking AI tools that predict and design peptides for cell-surface receptors

structure determinationcandidate generation

structural-biology · ai-result · PLoS ONE · 2026

aix-00190

A transformer model segments cryo-electron tomograms from three viewing directions at once

segmentationdetection

structural-biology · ai-result · Knowledge-Based Systems · 2025

aix-00191

Neural network stands in for slow spectral modelling to read 64 stars' chemistry

property predictionsimulation surrogate

astronomy · ai-result · Astronomy and Astrophysics · 2025

aix-00192

Study tests whether AI clean-up of cryo-EM maps harms ligand density

denoising

structural-biology · ai-result · Frontiers in Molecular Biosciences · 2024

aix-00193

Researchers train a machine-learned force model to simulate carbon nanotubes' strength and heat limits

simulation surrogate

materials-chemistry · ai-result · Journal of Chemical Theory and Computation · 2025

aix-00194

Diffusion model generates glass and silicon structures to order from target properties

candidate generation

materials-chemistry · ai-result · Advanced Materials · 2026

aix-00128

Phage proteins drawn as pictures, then sorted by image-recognition networks

classification

structural-biology · ai-result

aix-00126

Pretrained potentials give a structure search a head start in finding atomic arrangements

simulation surrogateexperimental designstructure determination

materials-chemistry · ai-result

aix-00125

Classifying stars by type from a single wide-band telescope image

classificationstructure determination

astronomy · ai-result · Astronomy and Astrophysics · 2025

aix-00123

Neural networks swap places with black hole image simulations, both directions

simulation surrogateproperty prediction

astronomy · ai-result

aix-00122

Random Forest sorts 9,446 white dwarfs by type from Gaia spectra

classification

astronomy · ai-result · Astronomy and Astrophysics · 2023

aix-00121

Machine learning sorts mitochondrial proteins into three compartments from sequence alone

classification

structural-biology · ai-result · Journal of Environmental and Public Health · 2022

aix-00119

Neural network potential used to simulate how calcium oxide melts under pressure

simulation surrogate

materials-chemistry · ai-result

aix-00118

Neural networks replace a slow statistical fit to find solar oscillations in Hα images

simulation surrogate

astronomy · ai-result · Astronomy and Astrophysics · 2025

aix-00116

Neural network reads protein surfaces to predict DNA and RNA binding

classificationsegmentation

structural-biology · ai-result · Biophysical Reviews · 2024

aix-00115

A shared test set for predicting which enzyme carries out a reaction

classificationstructure determination

structural-biology · ai-result

aix-00114

A compact way to describe molecules speeds up machine learning of their properties

property prediction

materials-chemistry · ai-result

aix-00113

Random atoms settle into molecules and crystals on a learned energy surface

candidate generationstructure determination

materials-chemistry · ai-result

aix-00112

Protein language model embeddings tested against classical descriptors for spotting resistance genes

classificationstructure determination

structural-biology · ai-result · Frontiers in Microbiology · 2026

aix-00110

Deep learning trained on robotic peptide mapping predicts where antibody proteins degrade

classificationproperty prediction

structural-biology · ai-result · Antibodies · 2024

aix-00107

Machine learning sorts plant protein sequences into disease-resistance proteins or not

classification

structural-biology · ai-result · Frontiers in Plant Science · 2022

aix-00106

Volunteer labels train a model to find asteroid trails in Hubble archive images

detectionclassification

astronomy · ai-result · Astronomy and Astrophysics · 2022

aix-00103

Neural network predicts yield of chitosan nanoparticles grown with olive leaf extract

property prediction

materials-chemistry · ai-supporting · Scientific Reports · 2023

aix-00101

Simulations map three sodium–bismuth compounds, then models predict their heat-to-electricity performance

property predictionsimulation surrogate

materials-chemistry · ai-supporting · RSC Advances · 2025

aix-00100

Astronomers test pre-trained image models for sifting telescope alerts

classificationanomaly detection

astronomy · ai-result · arXiv · 2025

aix-00099

Weighing the Milky Way's disk reveals a mass excess along the Local Arm

property prediction

astronomy · ai-result · arXiv · 2024

aix-00097

Neural networks speed up forecasts of what gravitational wave detections LISA will catch

simulation surrogateproperty prediction

astronomy · ai-result · Monthly Notices of the Royal Astronomical Society · 2023

aix-00096

Two protein design models redesigned T cell receptor contact points on solved structures

candidate generationstructure determination

structural-biology · ai-result · PLoS Computational Biology · 2024

aix-00095

Neural networks estimate dark matter halo masses from a galaxy's neighbours

property prediction

astronomy · ai-result · The Open Journal of Astrophysics · 2023

aix-00094

Neural network potential used to simulate carbon dioxide moving inside porous frameworks

simulation surrogate

materials-chemistry · ai-result · Frontiers in Chemistry · 2023

aix-00093

Neural network predicts gas pressure in galaxy clusters from dark matter alone

simulation surrogate

astronomy · ai-result

aix-00092

Cryo-EM maps and AlphaFold models explain how two bacterial helper proteins activate an enzyme

structure determination

structural-biology · ai-supporting · BMC Biology · 2023

aix-00091

Neural network force field simulates how a ferroelectric crystal's molecules begin to spin

simulation surrogate

materials-chemistry · ai-result · arXiv · 2024

aix-00090

Machine learning reads planet-forming disk masses from archival ALMA observations

property predictionsimulation surrogate

astronomy · ai-result

aix-00088

Neural network retrained to predict how crystals absorb light, from few examples

property predictionsimulation surrogate

materials-chemistry · ai-result · Nature Communications · 2025

aix-00087

Neural networks recover a simulated barred galaxy's gravity from one snapshot

structure determination

astronomy · ai-result · arXiv · 2023

aix-00084

Neural networks read simulated galaxy cluster catalogues to estimate cosmological parameters

property prediction

astronomy · ai-result · arXiv · 2026

aix-00083

A compact neural network learns to generate shape-shifting protein structures

candidate generationsimulation surrogate

structural-biology · ai-result · Briefings in Bioinformatics · 2023

aix-00082

Neural networks turn simulated cluster mass maps into X-ray and SZ images

simulation surrogate

astronomy · ai-result · RAS Techniques and Instruments · 2025

aix-00079

Changing the training penalty improves how a network spots beta-sheets in blurry protein maps

segmentation

structural-biology · ai-result · Bioinformatics Advances · 2024

aix-00078

Simulated water in graphene gaps shows acid's charge hugging the surface

simulation surrogate

materials-chemistry · ai-result · ACS Nano · 2025

aix-00076

Neural network strips mains-power hum from LIGO data in about a second

denoising

astronomy · ai-result · arXiv · 2023

aix-00073

Neural networks sort eleven years of Mars plasma data into three regions

classification

astronomy · ai-result · arXiv · 2026

aix-00072

Attention patterns inside a protein language model used to cut sequences into reusable units

segmentationclassification

structural-biology · ai-result · Advanced Science · 2026

aix-00071

Simulations map how surface atoms rearrange in alloys when molecules attach

property prediction

materials-chemistry · ai-supporting · The Journal of Physical Chemistry C · 2023

aix-00070

Neural network scores candidate composite microstructures in a strength–toughness design loop

property predictionsimulation surrogatecandidate generation

materials-chemistry · ai-result · Advanced Science · 2026

aix-00069

Neural networks rebuild cosmic expansion history to calibrate gamma-ray burst energies

property prediction

astronomy · ai-result · The European Physical Journal C · 2026

aix-00068

Machine learning predicts marine steel corrosion from seawater conditions and alloy make-up

property predictioncandidate generation

materials-chemistry · ai-result · Materials · 2025

aix-00065

Model predicts how fast an enzyme works on a substrate, with uncertainty attached

property predictionexperimental design

structural-biology · ai-result · Briefings in Bioinformatics · 2025

aix-00063

Adding a term for the unfolded protein sharpens AI stability predictions

property prediction

structural-biology · ai-result · Protein Science · 2025

aix-00062

A single neural network stands in for quantum calculations across 45 elements

simulation surrogate

materials-chemistry · ai-result · Nature Communications · 2022

aix-00061

A search engine for radio galaxy shapes, built on a fine-tuned image-text model

classificationdetection

astronomy · ai-result

aix-00060

Neural networks stand in for slow cosmology code in parameter fitting

simulation surrogate

astronomy · ai-result · arXiv · 2024

aix-00059

Machine-learnt stand-in for a planet model cuts interior inference from 42 hours to 8 minutes

simulation surrogate

astronomy · ai-result · The Astrophysical Journal · 2026

aix-00058

Deep-learning model designs petrol blends from octane and soot targets

property predictioncandidate generation

materials-chemistry · ai-result · Communications Chemistry · 2022

aix-00057

Genetic algorithm trims chemical reaction lists for hot Jupiter atmosphere models

candidate generationsimulation surrogate

astronomy · ai-result · Astronomy and Astrophysics · 2024

aix-00056

Deep learning tool predicts how single mutations weaken protein partnerships

property prediction

structural-biology · ai-result · Nucleic Acids Research · 2024

aix-00055

Neural networks sift 315,000 galaxy images for rare polar ring systems

classification

astronomy · ai-result · Astronomy and Astrophysics · 2025

aix-00054

Bayesian program merges X-ray diffraction data from three experiment types in one step

denoising

structural-biology · ai-result · Nature Communications · 2022

aix-00052

Benchmark measures how well AlphaFold predicts antibody-antigen complex structures

structure determination

structural-biology · ai-result

aix-00051

Ultrasound-treated clay bleaches cooking oil, with machine learning picking the settings

property predictionexperimental design

materials-chemistry · ai-supporting · Food Science & Nutrition · 2024

aix-00050

Machine learning tool flags protein helices likely to bind DNA or RNA

classification

structural-biology · ai-result · Journal of Chemical Information and Modeling · 2025

aix-00049

Eight machine learning methods sorted supernova gravitational wave signals by nuclear physics model

classification

astronomy · ai-result · Machine Learning Science and Technology · 2024

aix-00048

Software reconstructs supernova spectra and physical properties from brightness measurements alone

denoising

astronomy · ai-result · Monthly Notices of the Royal Astronomical Society · 2024

aix-00047

Neural networks stand in for slow galaxy clustering calculations in cosmology analyses

simulation surrogate

astronomy · ai-result · Monthly Notices of the Royal Astronomical Society · 2022

aix-00046

Two neural networks predict how heat shrinks the band gap of silver-based crystals

property predictionsimulation surrogate

materials-chemistry · ai-result

aix-00045

Neural network reads simulated quasar light curves to estimate black hole properties

property predictiondenoising

astronomy · ai-result · The Astrophysical Journal · 2024

aix-00044

Machine-learnt electron densities drive molecular dynamics of a gold–saltwater interface

property predictionsimulation surrogate

materials-chemistry · ai-result · The Journal of Chemical Physics · 2024

aix-00043

Neural network maps cosmic voids, walls and filaments from sparse galaxy tracers

segmentation

astronomy · ai-result · The Astrophysical Journal · 2026

aix-00042

Two unsupervised methods compress fast radio burst spectra into a handful of numbers

denoisinganomaly detection

astronomy · ai-result

aix-00041

Astronomers hunt dust-buried young star clusters in eleven nearby galaxies

classification

astronomy · ai-supporting · The Astronomical Journal · 2025

aix-00036

Four million simulated X-ray patterns used to test 21 crystal-symmetry classifiers

classification

materials-chemistry · ai-result · arXiv · 2024

aix-00035

GPT-4 reads band gap values from paper sentences to train better predictors

literature synthesisclassificationproperty prediction

materials-chemistry · ai-result · arXiv · 2023

aix-00034

Kepler planets sorted by host star's Galactic orbit show differing eccentricities

classification

astronomy · ai-result · The Astronomical Journal · 2026

aix-00033

Neural network built from physics equations extracts solder deformation coefficients

property prediction

materials-chemistry · ai-result · Materials · 2023

aix-00032

Neural network turns galaxy shape distortions into maps of invisible cluster mass

structure determination

astronomy · ai-result · The Astrophysical Journal · 2025

aix-00023

Neural network writes amino acid sequences to fit fixed protein backbones

candidate generationstructure determination

structural-biology · ai-result · Science · 2022

aix-00030

Software spotted a nearby supernova and booked a telescope within minutes

classificationexperimental design

astronomy · ai-result · The Astrophysical Journal · 2025

aix-00028

Neural network trained on quantum calculations maps how gallium melts and freezes

simulation surrogate

materials-chemistry · ai-result · Nature Communications · 2020

aix-00027

Neural networks read infrared spectra to work out how CO sits on platinum

structure determinationsimulation surrogate

materials-chemistry · ai-result · Nature Communications · 2020

aix-00026

Algorithm picks starting powders and temperatures for making inorganic materials

classificationexperimental design

materials-chemistry · ai-result · Nature Communications · 2023

aix-00025

Machine learning picks a new metal mixture, which casting and X-rays confirm

classification

materials-chemistry · ai-result · Scientific Reports · 2023

aix-00024

Machine learning picked which engineered enzymes to build for fatty alcohol production

property predictionclassificationexperimental design

structural-biology · ai-result · Nature Communications · 2021

aix-00022

Software works out protein shapes from electron microscope images using statistics

structure determination

structural-biology · ai-result · Journal of Structural Biology · 2012

aix-00021

Neural network reads a million star spectra to measure temperature and chemistry

property prediction

astronomy · ai-result · Monthly Notices of the Royal Astronomical Society · 2022

aix-00018

Telescope targets chosen nightly by a classifier learning from its own spectra

classificationexperimental design

astronomy · ai-result · Publications of the Astronomical Society of Australia · 2025

aix-00017

Neural network picks bright exploding stars from sky survey alerts and books telescope time

classificationexperimental design

astronomy · ai-result · The Astrophysical Journal · 2024

aix-00012

Machine-learned force model simulates silicon-oxygen structures from glass surfaces to monoxide grains

simulation surrogateexperimental design

materials-chemistry · ai-result · Nature Communications · 2024

aix-00011

A learning algorithm ran a synchrotron beamline to find a phase-change material

experimental designproperty predictionclassification

materials-chemistry · ai-result · Nature Communications · 2020

aix-00010

Robotic lab with machine learning proposes and runs 353 inorganic synthesis experiments

candidate generationproperty predictionclassificationexperimental design

materials-chemistry · ai-result · Nature · 2023

aix-00009

Gaussian process models pick light-sensitive ion channels that reach mammalian cell membranes

property predictionclassificationexperimental design

structural-biology · ai-result · PLoS Computational Biology · 2017

aix-00008

Neural network locates single protein particles in cryo-electron microscope images

detection

structural-biology · ai-result · Communications Biology · 2019

aix-00007

Neural network predicts protein atom positions from amino acid sequence alone

structure determinationproperty prediction

structural-biology · ai-result · Nature · 2021

aix-00006

Protein shapes computed from patterns of change across families of related sequences

structure determination

structural-biology · ai-result · PLoS ONE · 2011

aix-00004

Robot lab and learning agent redesign an enzyme to survive higher temperatures

property predictionclassificationexperimental design

structural-biology · ai-result · Nature Chemical Engineering · 2024

aix-00003

Researchers map the sixteen-part Commander complex using crystals, cryo-EM and AlphaFold2

structure determinationdetection

structural-biology · ai-result · Cell · 2023

aix-00002

Deep learning turns raw NMR spectra into protein structures without human intervention

detectionproperty predictionstructure determination

structural-biology · ai-result · Nature Communications · 2022