jiaor17

DiffCSP

[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"

3D-EMGP

[AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"

DiffCSP-PP

[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"

CrabNet

Predict materials properties using only the composition information!

iSOA_DormLabPlus

Citation Network Analysis for SOA project

AIS-Square

CheerGPT

ChIRo

Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

Crystal-Structure-Prediction-by-Joint-Equivariant-Diffusion

CSPML

Original implementation of CSPML

diffab

✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

FTCP

FTCP code

GeoDiff

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

GitTutorial

A Simple Git Tutorial

GraphMVP

jiaor17.github.io

Rui Jiao's Homepage

MAT

The official implementation of the Molecule Attention Transformer.

riemannian-score-sde

Score-based generative models for compact manifolds