171 Open source projects that are alternatives of or similar to graphchem

Locally Private Graph Neural Networks (ACM CCS 2021)

Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022

Implementation of "GNNAutoScale: Scalable and Expressive Graph Neural Networks via Historical Embeddings" in PyTorch

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

AAAI 2020 - ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations

Code for "Distributed, Egocentric Representations of Graphs for Detecting Critical Structures" (ICML 2019)

Densely Connected Graph Convolutional Networks for Graph-to-Sequence Learning (authors' MXNet implementation for the TACL19 paper)

Official code for "InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization" (ICLR 2020, spotlight)

Distributed system emulation in Common Lisp

NequIP is a code for building E(3)-equivariant interatomic potentials

Collection of data sets of molecules for a validation of properties inference

Reimplementation of Graph Embedding methods by Pytorch.

Implementation of the paper "Certifiable Robustness and Robust Training for Graph Convolutional Networks".

Summary of social recommendation papers and codes

PyTorch code for CVIU paper "AC-VRNN: Attentive Conditional-VRNN for Multi-Future Trajectory Prediction"

Awesome Graph Self-Supervised Learning

Chemical Structure Handling for Pandas DataFrames

The PyTorch implementation of Directed Graph Contrastive Learning (DiGCL), NeurIPS-2021

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Implementation of the KDD 2020 paper "Graph Structure Learning for Robust Graph Neural Networks"

A Reproducible Workflow for Structural and Functional Connectome Ensemble Learning

Code and resources on scalable and efficient Graph Neural Networks

Python for chemoinformatics

QUICK: A GPU-enabled ab intio quantum chemistry software package

gr-eventstream is a set of GNU Radio blocks for creating precisely timed events and either inserting them into, or extracting them from normal data-streams precisely. It allows for the definition of high speed time-synchronous c++ burst event handlers, as well as bridging to standard GNU Radio Async PDU messages with precise timing easily.

Code snippets and solutions for the Introduction to Deep Learning and Neural Networks Course hosted in educative.io

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Code of the NeurIPS 2021 paper: Language and Visual Entity Relationship Graph for Agent Navigation

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Subgraph Neural Networks (NeurIPS 2020)

An index of recommendation algorithms that are based on Graph Neural Networks.

Quaternion Graph Neural Networks (ACML 2021) (Pytorch and Tensorflow)

GalaXC: Graph Neural Networks with Labelwise Attention for Extreme Classification

Context-Aware Visual Compatibility Prediction (https://arxiv.org/abs/1902.03646)

AAAI'21: Data Augmentation for Graph Neural Networks

Implementation of the WSDM 2021 paper "Node Similarity Preserving Graph Convolutional Networks"

🔨 🍇 💻 🚀 GraphScope: A One-Stop Large-Scale Graph Computing System from Alibaba 来自阿里巴巴的一站式大规模图计算系统 图分析 图查询 图机器学习

Code and data for ECML-PKDD paper "Social Influence Attentive Neural Network for Friend-Enhanced Recommendation"

A Tensorflow implementation of "Bayesian Graph Convolutional Neural Networks" (AAAI 2019).

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

An SQLite extension for chemoinformatics applications.

How fast are computers?

Pytorch differentiable molecular dynamics

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

Tutorials for Machine Learning on Graphs

This is a simple wallet REST api that is capable of acount deposits and withdrawals, checking for account balance and providing a ministatement. It follows domain driven design practices. The project uses the DDD architecture approach.

source code for signed graph attention networks (ICANN2019) & SDGNN (AAAI2021)

Message Passing Neural Networks for Simplicial and Cell Complexes

A PyMOL plugin for visualizing vibrations in molecules and solids

Material for the EPFL master course "A Network Tour of Data Science", edition 2019.

Code for the CHAMPS Predicting Molecular Properties Kaggle competition

Periodic table, physical constants, and molecule parsing for quantum chemistry.

A PyTorch implementation of "SelfGNN: Self-supervised Graph Neural Networks without explicit negative sampling" paper, which appeared in The International Workshop on Self-Supervised Learning for the Web (SSL'21) @ the Web Conference 2021 (WWW'21).

A spherical CNN for weather forecasting

Visualization tool for Graph Neural Networks

Showcase of Redis integration with Python FastAPI framework as API backend for RDKit: Open-Source Cheminformatics Software

Representation Learning on Graphs with Jumping Knowledge Networks

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

A curated list of awesome graph & self-supervised-learning-based recommendation.