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Atomistic Line Graph Neural Network
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Things that you should (and should not) do in your Materials Informatics research.
Everything about database,business.(Most for PostgreSQL).
Crystal graph attention neural networks for materials prediction
Crystal graph convolutional neural networks for predicting material properties.
Message Passing Neural Networks for Molecule Property Prediction
Global optimization of Ruddlesden-Popper perovskites using a classical potential.
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
Metadynamics code on the G-space.
Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction
ab-initio nonadiabatic molecular dynamics program
Hierarchical Generation of Molecular Graphs using Structural Motifs
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Fit interpretable models. Explain blackbox machine learning.
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python version of magpie attribute generators.
MatDeepLearn, package for graph neural networks in materials chemistry
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
🎨 ML Visuals contains figures and templates which you can reuse and customize to improve your scientific writing.
Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction
Our own implementation of Neural Message Passing for Computer Vision paper
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
band plot using python matplotlib
SchNet - a deep learning architecture for quantum chemistry
Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures
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.