Geometric-GNNs

In this readme, you will find a list of Geometric GNNs for 3D atomic systems, (hopefully) maintained up-to-date by the community. For each method, we include its associated Geometric GNN family, tensor type and body order information. Check out the accompanying paper for more details: A Hitchhiker's Guide to Geometric GNNs for 3D atomic systems .

In the rest of the repository, you will find a list of datasets for Geometric GNNs as well as a list of useful software libraries.

Method	Year	Family	Tensor type	Body order	Source
SchNet	2017	invariant	scalar	2	paper
CGCNN	2017	invariant	scalar	2	paper
TFN	2018	equivariant	spherical	2	paper
PhysNet	2019	invariant	scalar	2	paper
DimeNet	2019	invariant	scalar	3	paper
MEGnet	2019	invariant			paper
Cormorant	2019	equivariant	spherical	2	paper
MXMNet	2020	invariant	scalar	3	paper
DimeNet++	2020	invariant	scalar	3	paper
GVP-GNN	2020	equivariant	cartesian	3	paper
LieTransformer	2020	equivariant			paper
LieConv	2020	equivariant			paper
SE3-Transformers	2020	equivariant	spherical		paper
SpinConv	2021	invariant	spherical		paper
ForceNet	2021	unconstrained	scalar	2	paper
Graphormer	2021	invariant	scalar		paper
SphereNet	2021	invariant	scalar	4	paper
GemNet	2021	invariant	scalar	4	paper
ChIRo	2021	invariant	scalar		paper
SEGNN	2021	equivariant	spherical	2	paper
EGNN	2021	equivariant	cartesian	2	paper
PaiNN	2021	equivariant	cartesian	3	paper
NeuquIP	2021	equivariant	spherical	2	paper
SpookyNet	2021	invariant	scalar	2	paper
EQGAT	2022	equivariant	cartesian	2	paper
Torch-MDNet	2022	equivariant	cartesian	2	paper
GNS	2022	unconstrained	scalar		paper
GNN-LF	2022	invariant	scalar		paper
GCPNet	2022	equivariant	cartesian		paper
ComENet	2022	invariant	scalar	4	paper
So3krates	2022	equivariant	cartesian	2	paper
Equiformer	2022	equivariant	spherical	2	paper
MACE	2022	equivariant	spherical	Many	paper
GemNet-OC	2022	invariant	scalar	4	paper
ClofNet	2022	equivariant	cartesian		paper
Allegro	2022	equivariant	spherical	Many	paper
LEFTNet	2023	equivariant	cartesian		paper
ViSNet-LSRM	2023	equivariant	cartesian		paper
SCN	2023	unconstrained	spherical		paper
TensorNet	2023	equivariant	cartesian		paper
eSCN	2023	equivariant	spherical	2	paper
FAENet	2023	unconstrained	scalar	Many	paper

Contact

Authors: Alexandre Duval ([email protected]), Simon V. Mathis ([email protected]), Chaitanya K. Joshi ([email protected]), Victor Schmidt ([email protected]).

We welcome your questions and feedback via email or GitHub Issues.

Citation

@article{duval2023hitchhikers,
  title   = {A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems},
  author  = {Alexandre Duval and Simon V. Mathis and Chaitanya K. Joshi and Victor Schmidt and Santiago Miret and Fragkiskos D. Malliaros and Taco Cohen and Pietro Lio and Yoshua Bengio and Michael Bronstein},
  year    = {2023},
  journal = {arXiv preprint arXiv: 2312.07511}
}