Pinned Repositories
active-learning
active_learning_cell_free
Scripts to perform active learning as described in the referenced article.
AdaBound
An optimizer that trains as fast as Adam and as good as SGD.
ALiPy
ALiPy: Active Learning in Python is an active learning python toolbox, which allows users to conveniently evaluate, compare and analyze the performance of active learning methods.
alvaDescPy
A Python wrapper for alvaDesc software
api_python_3decision
Small python wrapper for the 3decision REST API
Attention-Augmented-Conv2d
Implementing Attention Augmented Convolutional Networks using Pytorch
AttentiveFP
augmented-GCN
Retrosynthetic-Reaction-Prediction
2019"默克"杯逆合成反应预测大赛
highdxy's Repositories
highdxy/dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
highdxy/wc_utils
Utilities for whole-cell modeling such as logging, plotting, managing git repos, random number generation and others
highdxy/wc_kb
Tools for building databases of experimental data for constructing whole-cell models
highdxy/vue-element-admin
:tada: A magical vue admin https://panjiachen.github.io/vue-element-admin
highdxy/SAMPL6
Challenge inputs, details, and results for the SAMPL6 series of challenges
highdxy/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
highdxy/data_for_chem
Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"
highdxy/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
highdxy/mol_property
Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
highdxy/pka-calculations
pka calculations using quantum chemistry methods
highdxy/chembl_webresource_client
Official Python client for accessing ChEMBL API.
highdxy/GENTRL
Generative Tensorial Reinforcement Learning (GENTRL) model
highdxy/active_learning_cell_free
Scripts to perform active learning as described in the referenced article.
highdxy/DAGCN
Dual Attention Graph Convolutional Network
highdxy/chemprop
Message Passing Neural Networks for Molecule Property Prediction
highdxy/monte_carlo_dropout
Uncertainty estimation in deep learning using monte carlo dropout with keras
highdxy/networkx
Official NetworkX source code repository.
highdxy/DeepDTA
highdxy/word_cloud
A little word cloud generator in Python
highdxy/PaDELPy
A Python wrapper for PaDEL-Descriptor software
highdxy/OPERA
Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
highdxy/AttentiveFP
highdxy/Input_TI
highdxy/GraphDTA
Prediction of drug–target binding affinity using graph neural networks
highdxy/alvaDescPy
A Python wrapper for alvaDesc software
highdxy/GetBox-PyMOL-Plugin
A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
highdxy/STarFish
Tool for predicting the protein targets of bioactive small molecules
highdxy/py2cytoscape
Python utilities for Cytoscape and Cytoscape.js
highdxy/pygcn
Graph Convolutional Networks in PyTorch
highdxy/GAM
A PyTorch implementation of "Graph Classification Using Structural Attention" (KDD 2018).