superlouis / GATGNN
Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction
☆71Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for GATGNN
- Scalable graph neural networks for materials property prediction☆48Updated 10 months ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆58Updated 6 months ago
- ☆31Updated 4 months ago
- Representation Learning from Stoichiometry☆53Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆31Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Crystal Edge Graph Attention Neural Network☆20Updated 5 months ago
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- Crystal Graph Neural Networks☆104Updated 7 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 3 years ago
- FTCP code☆31Updated last year
- ☆24Updated 2 years ago
- Predict materials properties using only the composition information!☆93Updated last year
- ☆28Updated 2 years ago
- ☆30Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆81Updated 11 months ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆36Updated 5 years ago
- Zeolite GAN☆21Updated 4 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆175Updated last year
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆9Updated 2 years ago
- Source code for generating materials with 20 space groups using PGCGM☆31Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆236Updated this week
- ☆22Updated 3 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆32Updated 2 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆81Updated 4 months ago