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/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
Franklalalala/MAT
The official implementation of the Molecule Attention Transformer.
Franklalalala/deliberate
deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.
Franklalalala/QuantumDeepField_molecule
Quantum deep field for molecule
Franklalalala/RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
Franklalalala/SchNOrb
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions