Content deleted Content added
No edit summary |
No edit summary |
||
Line 7:
Almost all neural networks intake atomic coordinates and output potential energies. For some, these atomic coordinates are converted into atom-centered symmetry functions. From this data, a separate atomic neural network is trained for each element; each atomic neural network is evaluated whenever that element occurs in the given structure, and then the results are pooled together at the end. This process - in particular, the atom-centered symmetry functions, which convey translational, rotational, and permutational invariances - has greatly improved machine learning potentials by significantly constraining the neural networks' search space. Other models use a similar process but emphasize bonds over atoms, using pair symmetry functions and training one neural network per atom pair.<ref name="ML"/><ref>{{cite journal|last1=Behler|first1=J|last2=Parrinello|first2=M|title=Generalized neural-network representation of high-dimensional potential-energy surfaces|date=2007|journal=Physical Review Letters|volume=148}}</ref>
Still other models, rather than using predetermined symmetry-dictating functions, prefer to learn their own descriptors instead. These models, called message-passing neural networks (MPNNs), are graph neural networks. Treating molecules as three-dimensional [[Graph (discrete mathematics)|graphs]] (where atoms are nodes and bonds are edges), the model intakes feature vectors describing the atoms, and iteratively updates these feature vectors as information about neighboring atoms is processed through message functions and convolutions. These feature vectors are then used to predict the final potentials. This method gives more flexibility to the artificial intelligences, often resulting in stronger and more generalizable models. In 2017, the first-ever MPNN model, a deep tensor neural network, was used to calculate the properties of small organic molecules. Such technology was commercialized, leading to the development of Matlantis in 2022, which extracts properties through both the forward and backward passes. [https://matlantis.com/ Matlantis], which can simulate 72 elements, handle up to 20,000 atoms at a time, and execute calculations up to 20
==References==
| |||