Franklalalala's repositories
AutoSteper
Automated Stepwise Addition Procedure for exohedral fullerene.
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
DIG
A library for graph deep learning research
Franklalalala.github.io
An online website project.
dummy_uni_electrolyte_docs
test uni_electrolyte docs
EEGSDE
This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
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
GaUDI
Guided Diffusion Model for Molecular Inverse Design
GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
geometric-gnn-dojo
Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.
GOOD
GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
MoleculeSDE
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
new_test_read_the_docs
new_test_read_the_docs
ocp
https://opencatalystproject.org/
Python-for-Tensor-Network-Tutorial
Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433
rcg
PyTorch implementation of RCG https://arxiv.org/abs/2312.03701
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
schnetpack-gschnet
G-SchNet extension for SchNetPack
torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Uni-Mol
Official Repository for the Uni-Mol Series Methods
usesurge
Use surge for molecule generation.