jiaor17 Goto Github PK

3d-emgp

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

ais-square

cheergpt

chiro

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

crabnet

Predict materials properties using only the composition information!

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)

diffcsp

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

diffcsp-pp

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

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

isoa_dormlabplus

Citation Network Analysis for SOA project

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