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Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.
GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
The official implementation of the Molecule Attention Transformer.
Graph deep learning library for materials
Orbital transfer and automatic multi-reference calculation for quantum chemistry
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
NequIP is a code for building E(3)-equivariant interatomic potentials
new_test_read_the_docs
Python module for quantum chemistry
Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433
Quantum deep field for molecule
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
PyTorch implementation of RCG https://arxiv.org/abs/2312.03701
SchNetPack - Deep Neural Networks for Atomistic Systems
G-SchNet extension for SchNetPack
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
E(3) Steerable Graph Neural Network
Tutorial for TN algorithms
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
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.