MinkaiXu / GeoDiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

MinkaiXu/GeoDiff Issues

could you please upgrade the version of the code to fit the new version of pyg ? i always get the error,.
Updated 2 months ago
reproduce the results of the paper
Updated 2 months ago2
Data object was created by an older version of PyG
Updated 2 months ago2
I got errors when training the code
Updated 2 months ago1
Image/structure from pkl file
Updated 9 months ago
I got errors when training the code
Closed a year ago15
About the evaluation result
Closed a year ago4
Wrong double-bond configuration of generated conformer
Updated a year ago
The process of molecular production is too slow.
Updated a year ago12
Question about zero CoM
Updated a year ago
Sample process
Updated a year ago
Questions about the rescale problem
Updated a year ago2
test.py，How do you specify a specific molecule simles to generating？
Updated a year ago4
Global and Local structure
Updated a year ago3
Generating Conformers from SMILES
Updated a year ago1
strange thing when sampling
Closed a year ago1
protein conformation
Closed a year ago1
Typo in get_edge_encoder
Closed a year ago1
Disagreement with paper
Closed a year ago6
Why use AddHigherOrderEdges() in sampling but not in training?
Closed a year ago6
Using GeoDiff on mac
Closed a year ago1
The package version is too old
Closed a year ago1
Edge encoder shared between global and local
Closed a year ago4
m_{ij} notation in GNN architecture
Closed a year ago1
Question about the theory in the paper
Closed 2 years ago12
参数设置
Closed 2 years ago2
pos_ref and 3D visualization issues
Closed 2 years ago
Question about GFN and GeoDiff-A Implementation
Closed 2 years ago2
Provide data process script
Closed 2 years ago4
Can not open the google drive download link for preprocessed dataset
Closed 2 years ago2