TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials.

Philipp Thölke Gianni De Fabritiis

Published in: CoRR (2022)

Keyphrases

neural network
high order
higher order
rotation invariant
molecular structure
three dimensional
drug discovery
dna computing
matrix valued
data sets
potential functions
van der waals
cell biology
multiscale
image segmentation
data mining
databases