~/aixsci
weekly updates

learn/steps in the work

Generation

Generation is when a computer model makes new candidate objects (a protein sequence, a recipe, a spectrum) that did not exist before, rather than judging ones that already do.

What it is

Most machine learning sorts or scores things that are already in front of it. Generation runs the other way. The model is asked to produce something new: a string of amino acids, a list of starting chemicals and an oven temperature, a curve showing how bright a star is at each colour of light. The model has learned, from many past examples, what plausible objects of that kind look like. It then writes out fresh ones that fit the same pattern. The output is a candidate, not a finding. It is a proposal that something or someone else has to test, measure or check.

Generation does not always need a neural network. A genetic algorithm generates by mixing and mutating existing designs, keeping the ones that score well and breeding from those. A statistical model fitted to measured data can generate by filling in the gaps between measurements, producing a smooth, synthetic version of something that was only ever sampled at a few points. What the methods share is a direction of travel: from a learned sense of the possible to a concrete new object you can hold up and examine.

Why scientists use it

Scientists turn to generation when the space of possibilities is far too large to search by hand. There are more possible protein sequences than atoms in the visible universe, and more possible ways to combine chemicals in a furnace than any laboratory could try. A human expert can propose a handful of candidates a week. A generating model can propose thousands, and can be steered towards regions of the space that look promising. The slow, expensive step then becomes the experiment, not the idea.

Generation also stands in for data that is hard or impossible to collect. If a model can produce realistic synthetic examples (spectra, images, measurements), those can be used to train or test other models, or to fill in observations that were never made. Here generation substitutes for the world: it supplies what an instrument could not, at the price of being a model's guess rather than a reading.

In the record

Limits

A generated object is only a guess shaped by what the model has seen. It can be chemically impossible, biologically dead, or simply wrong, and the model usually cannot tell you which. Generators drift towards the familiar, so they tend to propose variations on known designs rather than genuinely unfamiliar ones. Synthetic data carries this risk further: if later work treats generated examples as if they were measurements, the model's assumptions quietly become the evidence. Generation is worth little without an independent way to test what comes out.

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

Every article

31articles
13structural-biology
12materials-chemistry
6astronomy

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-00227

Machine learning sifts a million candidate moving objects to find 258 new cool stars

classification

astronomy · ai-result · Astronomy and Astrophysics · 2025

aix-00210

Language models suggest ingredients and firing temperatures for inorganic materials recipes

candidate generationproperty prediction

materials-chemistry · ai-result · ACS Applied Materials & Interfaces · 2025

aix-00206

Neural network designs five hard metallic glasses, all confirmed by experiment

property predictioncandidate generationsimulation surrogate

materials-chemistry · ai-result · Nature Communications · 2026

aix-00153

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

candidate generation

structural-biology · ai-result · Bioinformatics · 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-00168

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

structure determinationdetectionclassification

structural-biology · ai-result

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-00136

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

candidate generationclassification

astronomy · ai-result · arXiv · 2024

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-00189

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

structure determinationcandidate generation

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

aix-00194

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

candidate generation

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

aix-00126

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

simulation surrogateexperimental designstructure determination

materials-chemistry · ai-result

aix-00117

Deep learning model predicts polymer heat-softening across 48,208 designed candidates

property prediction

materials-chemistry · ai-result · arXiv · 2026

aix-00113

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

candidate generationstructure determination

materials-chemistry · ai-result

aix-00111

Zero-padding lets one neural network encode crystals with differing element counts

candidate generationproperty prediction

materials-chemistry · ai-result · arXiv · 2026

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-00083

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

candidate generationsimulation surrogate

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

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-00057

Genetic algorithm trims chemical reaction lists for hot Jupiter atmosphere models

candidate generationsimulation surrogate

astronomy · ai-result · Astronomy and Astrophysics · 2024

aix-00052

Benchmark measures how well AlphaFold predicts antibody-antigen complex structures

structure determination

structural-biology · ai-result

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-00040

Statistical model of 5,441 perovskite solar cells predicts efficiency and suggests recipes

property predictioncandidate generationexperimental design

materials-chemistry · ai-result · Journal of Chemical Information and Modeling · 2026

aix-00023

Neural network writes amino acid sequences to fit fixed protein backbones

candidate generationstructure determination

structural-biology · ai-result · Science · 2022

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-00024

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

property predictionclassificationexperimental design

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

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-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-00001

Researchers measure folding stability for hundreds of thousands of protein variants

structure determinationcandidate generationproperty predictionclassification

structural-biology · ai-supporting · Nature · 2023