Rodolpho C. Braga's repositories
machine-learning
🐣 Machine Learning awesome cheatsheet
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
crem
CReM: chemically reasonable mutations framework
DeepLearning_for_VIS-NIR_Spectra
Deep Learning models applied to the analysis of VIS-NIR spectral data
deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
docker-rdkit
Lightweight RDKit images for production deployment
DP4-AI
Python workflow for DP4 analysis of organic molecules
e3fp
3D molecular fingerprints
ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
ld50-multitask
Official repository for multitask deep learning models.
ligdream
Novel molecules from a reference shape!
LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Modof
The implementation of Modof for Molecule Optimization
MolGpKa
The graph-convolutional neural network for pka prediction
nannyml
Detecting silent model failure. NannyML estimates performance with an algorithm called Confidence-based Performance estimation (CBPE), developed by core contributors. It is the only open-source algorithm capable of fully capturing the impact of data drift on performance.
rdkit
The official sources for the RDKit library
SCFP
Substructural Connectivity FingerPrint
Vancomycin
Prediction of Vancomycin Dose