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2021f_monte_carlo

The practice and review of the Monte-Carlo method for Statistical Physics, especially for the Ising model.

2022_cmbp

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

airs

algorithm-training

The repository of problem solving (especially algorithm problems of computer science)

alignn

Atomistic Line Graph Neural Network

autoequiv

Group Equivariant Linear Maps

canonical_network

competent-programming

This repository is made for preparing competent programming.

cond-cdvae

crystal_gnn_workspace

cubicgan

This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.

db_diffcsp

Database generation by DiffCSP

deepdream_pytorch

DeepDream_Pytorch

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

ftcp

FTCP code

gcnn_keras

Graph convolution with tf.keras

geodiff

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

geom

GEOM: Energy-annotated molecular conformations

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.

holywater2.github.io

infgcn-pytorch

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

kss_homepage

long_range_ising_model

Implementation of Long Range Ising Model by C++.