Franklalalala's repositories
dflow_refiner
Dflow OP to properly integrate multiple calculators.
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
AutoRefiner
Automated refinement procedure integrating multi-calculators for high-throughput molecular screening.
bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
diffusion-for-beginners
denoising diffusion models, as simple as possible
dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
dpgen
The deep potential generator
Franklalalala.github.io
An online website project.
gemnet_pytorch
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
usenauty
Use Nauty package to enumerate non-isomorphic functionalization patterns for fullerene.
equiformer_v2
[arXiv'23] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
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]
MoleculeSDE
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
new_test_read_the_docs
new_test_read_the_docs
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
Steerable-E3-GNN
E(3) Steerable Graph Neural Network
TN_tutorial
Tutorial for TN algorithms
Uni-Mol
Official Repository for the Uni-Mol Series Methods
xtb
Semiempirical Extended Tight-Binding Program Package