Pinned Repositories
Awesome-Diffusion-Models-for-Science
cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
CGCNN_Paddle
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties implemented based on the Paddle framework
deep_md_test
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
DiffCSP
DiffCSP-PP
[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
DIG
A library for graph deep learning research
Paddle_DeepMD-kit
leeleolay's Repositories
leeleolay/Paddle_DeepMD-kit
leeleolay/Awesome-Diffusion-Models-for-Science
leeleolay/cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
leeleolay/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
leeleolay/CGCNN_Paddle
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties implemented based on the Paddle framework
leeleolay/deep_md_test
leeleolay/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
leeleolay/DiffCSP
leeleolay/DiffCSP-PP
[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
leeleolay/DIG
A library for graph deep learning research
leeleolay/dpd_rbc
leeleolay/Graphormer
Graphormer is a general-purpose deep learning backbone for molecular modeling.
leeleolay/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
leeleolay/KPGT
codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
leeleolay/lammps
Public development project of the LAMMPS MD software package
leeleolay/LAMMPS_MESO_CPU
leeleolay/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
leeleolay/lammps-configs
LAMMPS configuration files
leeleolay/LAMMPS_MESO_GPU
leeleolay/materials_discovery
leeleolay/PaddleScience
PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.
leeleolay/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
leeleolay/Toy-MD
Python code for learning Molecular Dynamics simulations
leeleolay/Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)