Tony-Y / cgnn
Crystal Graph Neural Networks
☆106Updated 10 months ago
Alternatives and similar repositories for cgnn:
Users that are interested in cgnn are comparing it to the libraries listed below
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆60Updated 10 months ago
- ☆33Updated 8 months ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆76Updated 2 months ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆106Updated last month
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆38Updated 5 years ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆80Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Predict materials properties using only the composition information!☆101Updated last year
- MatDeepLearn, package for graph neural networks in materials chemistry☆183Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆32Updated 2 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆94Updated last year
- Materials Transformers☆25Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆61Updated 5 years ago
- Scalable graph neural networks for materials property prediction☆56Updated last year
- FTCP code☆33Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆194Updated last year
- Crystal Edge Graph Attention Neural Network☆19Updated 8 months ago
- Matbench: Benchmarks for materials science property prediction☆143Updated 6 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆70Updated 2 years ago
- XenonPy is a Python Software for Materials Informatics☆140Updated 7 months ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- ☆26Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆134Updated last year
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆138Updated 3 weeks ago
- ☆28Updated 2 years ago