pofernandes

pofernandes's Stars

• enaqx/awesome-react

  A collection of awesome things regarding React ecosystem

  66.3k1.5k1087.2k

• khangich/machine-learning-interview

  Machine Learning Interviews from FAANG, Snapchat, LinkedIn. I have offers from Snapchat, Coupang, Stitchfix etc. Blog: mlengineer.io.

  10.1k22441.6k

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook8514710150

• AspirinCode/papers-for-molecular-design-using-DL

  List of Molecular and Material design using Generative AI and Deep Learning

  71227597

• gnina/gnina

  A deep learning framework for molecular docking

  Language:C++65031221149

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python4751610851

• MarcusOlivecrona/REINVENT

  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

  Language:Python3151918111

• ur-whitelab/exmol

  Explainer for black box models that predict molecule properties

  Language:Jupyter Notebook29087042

• rdkit/rdkit-tutorials

  Tutorials to learn how to work with the RDKit

  Language:Jupyter Notebook27016473

• molML/MoleculeACE

  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

  Language:Python17031020

• rxn4chemistry/rxnfp

  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

  Language:HTML16591641

• rxn4chemistry/rxn_yields

  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

  Language:Jupyter Notebook11381225

• pfnet-research/graph-nvp

  GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

  Language:Python926218

• stan-his/DeepFMPO

  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

  Language:Python673528

• dkoes/rdkit-scripts

  A collection of cheminformatics scripts that use rdkit

  Language:Python616033

• cimm-kzn/3D-MIL-QSAR

  Multi-instance ML for ligand bioactivity prediction

  Language:Python544919

• ncats/ncats-adme

  The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home

  Language:HTML32172215

• openkinome/kinodata

  Collection of scripts / notebooks to reliably select datasets

  Language:Jupyter Notebook2841218

• ncats/ld50-multitask

  Official repository for multitask deep learning models.

  Language:Python18625

• 3D-e-Chem/sygma

  A python library for prediction of drug metabolites

  Language:Python14384

• gkxiao/virtual-screening-validation

  A collection of virtual screening benchmarking

  Language:HTML10102

• haiping1010/DeepBindBC

  Language:Python2

• physicshinzui/DeepLearningExamples

  State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

  Language:Jupyter Notebook2000

• MolGenie/ontology

  MolGenie Organic Chemistry Ontology

  1