Model family
Graph neural network
Message passing over an explicit graph structure.
31articles
14Structural biology
16Materials & chemistry
1Astronomy
aix-00206
Neural network designs five hard metallic glasses, all confirmed by experiment
aix-00155
Neural network predicts crystal density of candidate explosives from molecular structure
aix-00147
Testing whether symmetry-aware neural networks can tell apart atomic arrangements in perovskites
aix-00160
Neural networks predict how zeolites take up carbon dioxide from structure alone
aix-00145
Repeating-coil proteins designed from random sequences using AlphaFold2 in an evolution loop
aix-00140
Model labels which protein residues are active sites and what job they do
aix-00176
Neural network potentials trained by repeatedly checking where models disagree on hydrogen sticking to copper
aix-00179
Neural network predicts protein pair binding strength from simplified molecular models
aix-00189
Benchmarking AI tools that predict and design peptides for cell-surface receptors
aix-00194
Diffusion model generates glass and silicon structures to order from target properties
aix-00126
Pretrained potentials give a structure search a head start in finding atomic arrangements
aix-00117
Deep learning model predicts polymer heat-softening across 48,208 designed candidates
aix-00116
Neural network reads protein surfaces to predict DNA and RNA binding
aix-00115
A shared test set for predicting which enzyme carries out a reaction
aix-00111
Zero-padding lets one neural network encode crystals with differing element counts
aix-00108
Oxidation potentials for 15,238 molecules assembled from quantum calculations and lab measurements
aix-00096
Two protein design models redesigned T cell receptor contact points on solved structures
aix-00089
Neural networks trained on atomic surroundings score how mutations change proteins
aix-00088
Neural network retrained to predict how crystals absorb light, from few examples
aix-00084
Neural networks read simulated galaxy cluster catalogues to estimate cosmological parameters
aix-00083
A compact neural network learns to generate shape-shifting protein structures
aix-00078
Simulated water in graphene gaps shows acid's charge hugging the surface
aix-00065
Model predicts how fast an enzyme works on a substrate, with uncertainty attached
aix-00063
Adding a term for the unfolded protein sharpens AI stability predictions
aix-00062
A single neural network stands in for quantum calculations across 45 elements
aix-00058
Deep-learning model designs petrol blends from octane and soot targets
aix-00056
Deep learning tool predicts how single mutations weaken protein partnerships
aix-00046
Two neural networks predict how heat shrinks the band gap of silver-based crystals
aix-00035
GPT-4 reads band gap values from paper sentences to train better predictors
aix-00023
Neural network writes amino acid sequences to fit fixed protein backbones
aix-00002