franklalalala Goto Github PK

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.

autosteper

Automated Stepwise Addition Procedure for exohedral fullerene.

bde-db2

GNN models and Datasets for Halogen BDEs

bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

clofnet

combinemols3d

Combine 2 molecules in 3D by sample.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deliberate

deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.

dflow_refiner

Dflow OP to properly integrate multiple calculators.

diffusion-for-beginners

denoising diffusion models, as simple as possible

dig

A library for graph deep learning research

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

dummy_uni_electrolyte_docs

test uni_electrolyte docs

e3_diffusion_for_molecules

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

franklalalala.github.io

An online website project.

g-schnetoe62

gaudi

Guided Diffusion Model for Molecular Inverse Design

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

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]

guided-diffusion

hiprgen

leftnet