rcbraga
Co-founder and CTO at InsilicAll. Senior Data Scientist, Toxicology and Drug Discovery Specialist
InsilicAllSão Paulo, Brazil
Pinned Repositories
3d-prot-dta
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
ABNT
ABNT(Associação Brasileira de Normas Técnicas) - Most Brazilian Universities
ccgnet
machine-learning
🐣 Machine Learning awesome cheatsheet
modi
pred-skin
Pred-skin Fast, reliable, and user-friendly tool and an alternative method for assessing skin sensitization potential of chemical substances
QSARLit
rcbraga's Repositories
rcbraga/modi
rcbraga/machine-learning
🐣 Machine Learning awesome cheatsheet
rcbraga/QSARLit
rcbraga/3d-prot-dta
rcbraga/3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
rcbraga/ccgnet
rcbraga/cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
rcbraga/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
rcbraga/colab-kinase
rcbraga/crem
CReM: chemically reasonable mutations framework
rcbraga/cvpr2020-plant-pathology
rcbraga/DeepLearning_for_VIS-NIR_Spectra
Deep Learning models applied to the analysis of VIS-NIR spectral data
rcbraga/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
rcbraga/docker-rdkit
Lightweight RDKit images for production deployment
rcbraga/DP4-AI
Python workflow for DP4 analysis of organic molecules
rcbraga/e3fp
3D molecular fingerprints
rcbraga/ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
rcbraga/Img2Mol
rcbraga/ld50-multitask
Official repository for multitask deep learning models.
rcbraga/medical-data
rcbraga/Modof
The implementation of Modof for Molecule Optimization
rcbraga/MolFinder
rcbraga/MolGpKa
The graph-convolutional neural network for pka prediction
rcbraga/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.
rcbraga/QSARLit-main
rcbraga/rcbraga.github.io
rcbraga/rdkit
The official sources for the RDKit library
rcbraga/signaturizers-api
rcbraga/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
rcbraga/Vancomycin
Prediction of Vancomycin Dose