tiger-tiger

STRUCTURAL BIOLOGIST， COMPUTATIONAL CHEMIST

SHANGHAI

Pinned Repositories

chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
Language:C++0 1 00
mc-dc
Demonstration code for Marching Cubes and Dual Contouring
Language:Python1 1 00
Molecular-Image-Recognition
Machine Learning Algorithm for Converting User-Drawn 2D Molecule Images into Graph Structures
Language:Python1 1 00
MoleculeLevelSetSurface
Language:CMake1 1 00
molmod
MolMod is a collection of molecular modelling tools for python.
Language:Python1 1 00
MolR
Chemical-Reaction-Aware Molecule Representation Learning
Language:Python1 1 00
nevae
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
Language:Python1 2 00
OpenGLWithQt-Best-Tutorial
A Qt and OpenGL tutorial showing how to use OpenGL within Qt Widgets applications (including input handling and render-on-demand)
Language:C++1 1 00
parallel-levelSet
parallel levelSet code using narrow band methods. GPU acceleration is also included
Language:C++2 1 00
pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
Language:Python0 1 00

tiger-tiger's Repositories

tiger-tiger/the-incredible-pytorch
The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.
1 1 0
tiger-tiger/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
Language:Python1 0
tiger-tiger/atom3d
ATOM3D: tasks on molecules in three dimensions
Language:Python1 0
tiger-tiger/awesome-drug-discovery-knowledge-graphs
A collection of research papers, datasets and software related to knowledge graphs suitable for drug discovery.
1 0
tiger-tiger/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Language:Python1 0
tiger-tiger/De-Novo-Caspase-6-Inhibitors-Design-by-GRU-Based-RNN-Combined-with-Transfer-Learning-Approach
In this demo, gated recurrent unit (GRU)-based recurrent neural network (RNN) combined with transfer learning was used to build the molecular generative model of caspase-6 inhibitors. Furthermore, machine learning (ML)-based predictors were also built for molecular activities prediction.
Language:Python1 0
tiger-tiger/Deep-Learning-in-Production
In this repository, I will share some useful notes and references about deploying deep learning-based models in production.
1 0
tiger-tiger/deep-learning-v2-pytorch
Projects and exercises for the latest Deep Learning ND program https://www.udacity.com/course/deep-learning-nanodegree--nd101
tiger-tiger/DeepDock
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
Language:Jupyter Notebook1 0
tiger-tiger/dMaSIF
Language:Jupyter Notebook1 0
tiger-tiger/DrugEx
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
Language:Python1 0
tiger-tiger/DySAT
Representation learning on dynamic graphs using self-attention networks
Language:Python1 0
tiger-tiger/fsnotes
Notes manager for macOS/iOS
Language:Swift1 0
tiger-tiger/GNN_PPI
Codes and models for the paper "Learning Unknown from Correlations: Graph Neural Network for Inter-novel-protein Interaction Prediction".
tiger-tiger/gproshan
geometry processing and shape analysis framework
Language:C++1 0
tiger-tiger/GraphEmbedding
Implementation and experiments of graph embedding algorithms.
Language:Python1 0
tiger-tiger/GraphGym
Platform for designing and evaluating Graph Neural Networks (GNN)
Language:Python1 0
tiger-tiger/GraphINVENT
Graph neural networks for molecular design.
Language:Python1 0
tiger-tiger/GraphSAGE
Representation learning on large graphs using stochastic graph convolutions.
Language:Python1 0
tiger-tiger/guacamol
Benchmarks for generative chemistry
Language:Python1 0
tiger-tiger/learnopencv
Learn OpenCV : C++ and Python Examples
Language:Jupyter Notebook1 0
tiger-tiger/Metapath2vec-1
A fast tensorflow implementation of Metapath2vec.
Language:Python1 0
tiger-tiger/moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Language:Python1 0
tiger-tiger/Peptide_docking_with_AF2_and_RosettAfold
Code and data used in https://doi.org/10.1101/2021.08.01.454656
Language:Jupyter Notebook1 01
tiger-tiger/PytorchGeometricTutorial
Pytorch Geometric Tutorials
tiger-tiger/Reinvent
tiger-tiger/rmsd-copied
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
tiger-tiger/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
tiger-tiger/Survey_AI_Drug_Discovery
1 0
tiger-tiger/tiger-tiger.github.io
2 0