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aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

alignn

Atomistic Line Graph Neural Network

atom2vec

Atom2Vec: a simple way to describe atoms for machine learning

autogluon

AutoGluon: AutoML for Image, Text, and Tabular Data

automatedexperiment_summer2023

The summer training course on the Bayesian Optimization

awesome-crystal-gnns

This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials

awesome-materials-informatics

Curated list of known efforts in materials informatics

ccdcgan-for-multicomponent-systems

cell2mol

cp2k

Quantum chemistry and solid state physics software package

crystens

deepfm4mof

This package provides implementation of MOF recommendation system.

dit

Official PyTorch Implementation of "Scalable Diffusion Models with Transformers"

dit-3d

🔥🔥🔥Official Codebase of "DiT-3D: Exploring Plain Diffusion Transformers for 3D Shape Generation"

gassm

GaSSM: GPU-accelerated Simplified String Method

generative-models

This project aim to share the knowledge and code concerning generative models.

graphinvent

Graph neural networks for molecular design.

graphtr

Graph Neural Network for Tag Ranking in Tag-enhanced Video Recommendation（CIKM20）

i-pi

i-PI: a universal force engine

ipcsp

Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings

latent-diffusion

High-Resolution Image Synthesis with Latent Diffusion Models

matdeeplearn

MatDeepLearn, package for graph neural networks in materials chemistry

materials_discovery

metisfl

MetisFL is a federated learning framework that allows developers to easily federate their machine learning workflows and train their models across distributed data silos without ever collecting the data in a centralized location. The core of the framework is written in C++ and focuses on scalability, speed and resiliency.

mof-net

mofchecker

Basic sanity checks for MOFs.

mofdb

Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.

mofdscribe

An ecosystem for digital reticular chemistry

mofid

A system for rapid identification and analysis of metal-organic frameworks

moformer

Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction