CValse

MARCEL

[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles

ChiENN

molfeat

molfeat - the hub for all your molecular featurizers

ViSNet

Geometric deep learning framework for molecular modeling and molecular dynamics simulation

NVIDIA-PCQM4Mv2

Code of the NVIDIA winning solution to the 2nd OGB-LSC at the NeurIPS 2022 challenge with dataset PCQM4Mv2

ogb-gps-

The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured data

Transformer-M

One Transformer Can Understand Both 2D & 3D Molecular Data

molnet

Global-ViSNet

Global ViSNet for OGB-LSC on PCQM4Mv2 track