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Artificial Intelligence Research for Science (AIRS)
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Automated refinement procedure integrating multi-calculators for high-throughput molecular screening.
Automated Stepwise Addition Procedure for exohedral fullerene.
GNN models and Datasets for Halogen BDEs
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Combine 2 molecules in 3D by sample.
A deep learning package for many-body potential energy representation and molecular dynamics
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.
Dflow OP to properly integrate multiple calculators.
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
denoising diffusion models, as simple as possible
A library for graph deep learning research
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
The deep potential generator
test uni_electrolyte docs
repository and website for tutorials on 3d Euclidean equivariant neural networks
This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[arXiv'23] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
FAIR Chemistry's library of machine learning methods for chemistry
An online website project.
Guided Diffusion Model for Molecular Inverse Design
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
Geometric Latent Diffusion Models for 3D Molecule Generation
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
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.