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Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
CANOPUS visualization for Jupyter notebook
Collision-induced dissociation (CID) in mass spectrometry
:mortar_board: Path to a free self-taught education in Computer Science!
Mass Spectrometry for Small Molecules using Deep Learning
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Python package for graph neural networks in chemistry and biology
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation
300 bit Infomax fingerprint from SMILEs code.
stable version of libgen
The MinHashed Atom Pair fingerprint of radius 2
Tandem Mass Spectrum Prediction with Graph Transformers
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
metabolite databases to standardized tautomers
Customizable and informative mass spectra with Bokeh
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
Spectral entropy for mass spectrometry data.
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.