Pinned Repositories
AutoGL
An autoML framework & toolkit for machine learning on graphs.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
coding-problems
Solutions for various coding/algorithmic problems and many useful resources for learning algorithms and data structures
CORE
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
DensityPlot
A electron density difference calculation and visualization by Python Matplot for computational chemistry
descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
dl4chem-mgm
DTNN_7ib
This is a deep learning model used to predict molecular energy
fancyss_history_package
科学上网插件的离线安装包储存在这里
Q20110911's Repositories
Q20110911/AutoGL
An autoML framework & toolkit for machine learning on graphs.
Q20110911/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Q20110911/coding-problems
Solutions for various coding/algorithmic problems and many useful resources for learning algorithms and data structures
Q20110911/Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Q20110911/descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
Q20110911/dl4chem-mgm
Q20110911/fancyss_history_package
科学上网插件的离线安装包储存在这里
Q20110911/fragment_based_retrosynthesis
Program and data for fragment-based retrosynthesis planning
Q20110911/geckodriver
WebDriver for Firefox
Q20110911/guacamol_baselines
Baselines models for GuacaMol benchmarks
Q20110911/knime-node-collection
KNIME feature for all 3D-e-Chem nodes
Q20110911/learn-python
📚 Playground and cheatsheet for learning Python. Collection of Python scripts that are split by topics and contain code examples with explanations.
Q20110911/learn-python3
Jupyter notebooks for teaching/learning Python 3
Q20110911/moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Q20110911/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Q20110911/patent-reaction-extraction
Text mining of chemical reactions
Q20110911/prop_gen
A novel hybrid method for generating molecules with desired property scores.
Q20110911/pychem
Various python script about cheminformatics.
Q20110911/Python
All Algorithms implemented in Python
Q20110911/Python-Knowledge-Handbook
Python Knowledge Handbook by Python数据之道， website： http://liyangbit.com/
Q20110911/Python-programming-exercises
100+ Python challenging programming exercises
Q20110911/python_reference
Useful functions, tutorials, and other Python-related things
Q20110911/rdkit_summary
rdkit总结与实践
Q20110911/Reinvent
Q20110911/retro_star
Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
Q20110911/rxn4chemistry
Python wrapper for the IBM RXN for Chemistry API
Q20110911/RxnScribe
A Sequence Generation Model for Reaction Diagram Parsing
Q20110911/SailVina
SailVina重构增强版
Q20110911/Smiles-GEN
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks
Q20110911/Verdvana.github.io
Verdvana‘s Blog