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alphafold3-pytorch

Implementation of Alphafold 3 in Pytorch

biopython

Official git repository for Biopython (originally converted from CVS)

comman-command

difflinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

dig

A library for graph deep learning research

dl_binder_design

dragonfly_gen

De novo drug design with deep interactome learning

graph-neural-networks

Graph Neural Networks for Quantum Chemistry

graphformers

graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

graphtransformer

Graph Transformer Architecture. Source code for "A Generalization of Transformer Networks to Graphs", DLG-AAAI'21.

hello-world

just another repository

huggingface-transformers

🤗Transformers: State-of-the-art Natural Language Processing for Pytorch and TensorFlow 2.0.

kpgt

codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)

lammps18

forcefieldparameter

mdbot

mmp

molecule property prediction test

molecule_structure_generation

neurips19-graph-protein-design

Generative Models for Graph-Based Protein Design

piston

Evaluating Protein Binding Interfaces with Transformer Networks

planet

protein-prediction

proteinmpnn

Code for the ProteinMPNN paper

protst

[ICML-23 ORAL] ProtST: Multi-Modality Learning of Protein Sequences and Biomedical Texts

pytorch-vae

A Collection of Variational Autoencoders (VAE) in PyTorch.

relso-guided-generative-protein-design-using-regularized-transformers

a Transformer-based neural network for generating highly optimized protein sequences called Regularized Latent Space Optimization (RELSO)

rosettafold-all-atom

sirius9827.github.io

tabpfn

Official implementation of the TabPFN paper (https://arxiv.org/abs/2207.01848) and the tabpfn package.

tokengt

[NeurIPS'22] Tokenized Graph Transformer (TokenGT), in PyTorch