kdmsit / Awesome-Crystal-GNNsLinks
This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
☆99Updated 3 months ago
Alternatives and similar repositories for Awesome-Crystal-GNNs
Users that are interested in Awesome-Crystal-GNNs are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆125Updated 5 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆103Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆51Updated 3 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- AI for crystal materials☆81Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆25Updated 11 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 7 months ago
- Scalable graph neural networks for materials property prediction☆62Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆54Updated 2 years ago
- ☆20Updated 2 months ago
- ☆46Updated 9 months ago
- An object-aware diffusion model for generating chemical reactions☆138Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆46Updated last month
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆24Updated last year
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆34Updated last month
- ☆19Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆124Updated 8 months ago
- ☆59Updated 9 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆212Updated 2 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆24Updated 8 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- FTCP code☆35Updated last year
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆117Updated 5 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year