Kim, Seongsu's repositories
alignn
Atomistic Line Graph Neural Network
Monte-Carlo-Method-on-2D-Ising-Model
The result of the 2021 winter research internship at Computational Many Body Physics lab in GIST
DB_DiffCSP
Database generation by DiffCSP
DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
dp-cdvae
Diffusion Probabilistic CDVAE
equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
equiformer_v2
[arXiv'23] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
equivariant-zoo
The implementation of the state-of-the-art and brand-new equivariant models. Most models are related to the geometric GNNs.
equivariant_crystal_networks
Code for the paper Equivariant Networks for Crystal Structures
EwaldMP
Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
gcnn_keras
Graph convolution with tf.keras
GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
InfGCN-pytorch
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
MDsim
[TMLR 2023] Training and simulating MD with ML force fields
mycdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
New_Competent_Programming
The archive of the algorithms problems.
PGCGM
Source code for generating materials with 20 space groups using PGCGM
StructurePrototypeAnalysisPackage
Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.
symd
N-Dimensional MD engine with symmetry group constraints
SymMagCDVAE
generate materials with symmetry