holywater2

GPWNO

Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the bases: Gaussian-type orbital and plane-wave.

2022_CMBP

My own codes and calculation for internship in CMBP Laboratory in GIST.

AIRS

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

canonical_network

cond-cdvae

Crystal_GNN_Workspace

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)

faenet

gcnn_keras

Graph convolution with tf.keras

GeoDiff

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

holywater2.github.io

InfGCN-pytorch

Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.

kss_homepage

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

xai-tutorial