izumi's repositories
AIRS
Artificial Intelligence Research for Science (AIRS)
Language:PythonGPL-3.0000
awesome-equivariant-network
Paper list for equivariant neural network
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cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
Language:PythonMIT000
ControlNet
Let us control diffusion models!
Language:PythonApache-2.0000
Language:PythonMIT000
Language:PythonMIT000
FTCP
FTCP code
Language:PythonApache-2.0000
GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Language:PythonMIT000
GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
Language:PythonMIT000
gflownet
Generative Flow Networks - GFlowNet
Language:Python000
Language:HTML000
matminer
Data mining for materials science
NOASSERTION000
MolDiff
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
MIT000
ocp
https://opencatalystproject.org/
Language:PythonNOASSERTION000
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
BSD-2-Clause000
schnetpack-gschnet
G-SchNet extension for SchNetPack
MIT000