Pinned Repositories
ai4mol
Light forum for the appliaction of AI in molecule science.
AIRS
Artificial Intelligence Research for Science (AIRS)
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
CombineMols3D
Combine 2 molecules in 3D by sample.
dflow_refiner
Dflow OP to properly integrate multiple calculators.
usenauty
Use Nauty package to enumerate non-isomorphic functionalization patterns for fullerene.
usesurge
Use surge for molecule generation.
Franklalalala's Repositories
Franklalalala/ai4mol
Light forum for the appliaction of AI in molecule science.
Franklalalala/CombineMols3D
Combine 2 molecules in 3D by sample.
Franklalalala/AIRS
Artificial Intelligence Research for Science (AIRS)
Franklalalala/BDE-db2
GNN models and Datasets for Halogen BDEs
Franklalalala/DIG
A library for graph deep learning research
Franklalalala/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Franklalalala/DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
Franklalalala/dftio
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
Franklalalala/dummy_uni_electrolyte_docs
test uni_electrolyte docs
Franklalalala/e3_diffusion_for_molecules
Franklalalala/e3nn_tutorial
repository and website for tutorials on 3d Euclidean equivariant neural networks
Franklalalala/EEGSDE
This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
Franklalalala/equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Franklalalala/fairchem
FAIR Chemistry's library of machine learning methods for chemistry
Franklalalala/GaUDI
Guided Diffusion Model for Molecular Inverse Design
Franklalalala/HiPRGen
Franklalalala/learn_qh9
a repo to learn qh9
Franklalalala/LeftNet
Franklalalala/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Franklalalala/materials_discovery
Franklalalala/matgl
Graph deep learning library for materials
Franklalalala/MOKIT
Orbital transfer and automatic multi-reference calculation for quantum chemistry
Franklalalala/MoleculeSTM
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
Franklalalala/mypyscf
a repo to learn pyscf
Franklalalala/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Franklalalala/OAReactDiff
Franklalalala/pyscf
Python module for quantum chemistry
Franklalalala/Python-for-Tensor-Network-Tutorial
Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433
Franklalalala/rcg
PyTorch implementation of RCG https://arxiv.org/abs/2312.03701
Franklalalala/schnetpack-gschnet
G-SchNet extension for SchNetPack