add statistical annotations (pvalue significance) on an existing boxplot generated by seaborn boxplot

⚡ general purpose coarse-grained molecular dynamics simulation package

Long disorder consensus predictor

repository and website for tutorials on 3d Euclidean equivariant neural networks

This repository contains demos I made with the Transformers library by HuggingFace.

Open source code for AlphaFold 2.

Multi-class signal peptide prediction and structure decoding model.

FAIR Chemistry's library of machine learning methods for chemistry

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

Vector Neurons: A General Framework for SO(3)-Equivariant Networks

A tensorflow implementation of GraphGAN (Graph Representation Learning with Generative Adversarial Nets)

NequIP is a code for building E(3)-equivariant interatomic potentials

[ICLR 2021] Group Equivariant Generative Adversarial Networks.

SINGA - Molecular Sampling with Protein-Ligand INteractions aware Generative Adversarial Network

A Heterogeneous Graph Convolutional Neural Network to score a protein-ligand complex.

FreeSASA Python Module

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch