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A curated list of Cheminformatics libraries and software.
Awesome papers related to generative molecular modeling and design.
Message Passing Neural Networks for Molecule Property Prediction
Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
DeepDelta is a pairwise deep learning approach that processes two molecules simultaneously and learns to predict property differences between two molecules.
This is my assignment on Andrew Ng's special course "Deep Learning Specialization" This course consists of five courses: Neural Networks and Deep Learning Improving Deep Neural Networks: Hyperparameter tuning, Regularization and Optimization Structuring Machine Learning Projects Convolutional Neural Networks Sequence Models
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
Python package for graph neural networks in chemistry and biology
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Code consolidation for work done in summer@Complex Systems Lab (IIIT-Delhi)
Project for the prediction of drug side-effect occurrences in the general population with Graph Neural Networks.
Implementation of the EMUS algorithm for recombining multiple biased data sources in python
18 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/
Free hands-on course about Graph Neural Networks using PyTorch Geometric.
idse-HE: hybrid embedding graph neural network for drug side effects prediction
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
A unified framework for machine learning collective variables for enhanced sampling simulations
MultiGML
List of papers about Proteins Design using Deep Learning
Practical Cheminformatics Tutorials
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.