dhw059 / DenseGNN
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
☆20Updated 4 months ago
Alternatives and similar repositories for DenseGNN:
Users that are interested in DenseGNN are comparing it to the libraries listed below
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆40Updated 4 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆103Updated last month
- A Large Language Model of the CIF format for Crystal Structure Generation☆99Updated 3 months ago
- ☆24Updated 8 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- AI for crystal materials☆41Updated last week
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 6 months ago
- ☆28Updated 5 months ago
- Scalable graph neural networks for materials property prediction☆58Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆52Updated last year
- ☆12Updated last year
- Crystal Edge Graph Attention Neural Network☆21Updated 10 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆80Updated 3 months ago
- FTCP code☆34Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated this week
- DeePMD-kit plugin for various graph neural network models☆43Updated this week
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆20Updated 8 months ago
- Graph neural network potential with charge transfer☆35Updated 3 years ago
- An object-aware diffusion model for generating chemical reactions☆125Updated 11 months ago
- ☆26Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆112Updated 3 weeks ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- ☆35Updated 3 years ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- ☆10Updated last year
- A repository for implementing graph network models based on atomic structures.☆77Updated 8 months ago
- MACE-OFF23 models☆31Updated 3 months ago
- Diffusion Probabilistic CDVAE☆23Updated last year
- Crystal graph attention neural networks for materials prediction☆27Updated last year