An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
☆26Oct 8, 2024Updated last year
Alternatives and similar repositories for cond-cdvae
Users that are interested in cond-cdvae are comparing it to the libraries listed below
Sorting:
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆28Aug 20, 2024Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆151Apr 14, 2025Updated 10 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆39Oct 22, 2025Updated 4 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆62Feb 5, 2026Updated 3 weeks ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- ☆27Oct 24, 2025Updated 4 months ago
- ☆22Jul 3, 2025Updated 7 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆151Sep 30, 2025Updated 5 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆361Aug 14, 2024Updated last year
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆42Nov 12, 2025Updated 3 months ago
- Flow matching for accelerated simulation of atomic transport☆58Oct 17, 2025Updated 4 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆139Jan 23, 2026Updated last month
- AI for crystal materials☆113Feb 13, 2026Updated 2 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Sep 3, 2024Updated last year
- FTCP code☆36Oct 11, 2023Updated 2 years ago
- ☆26Aug 19, 2024Updated last year
- ☆11Jan 17, 2025Updated last year
- ☆12Feb 14, 2024Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated 11 months ago
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆28Oct 2, 2025Updated 5 months ago
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆17Dec 26, 2024Updated last year
- ☆15Sep 14, 2023Updated 2 years ago
- ☆20Nov 19, 2025Updated 3 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆175Oct 29, 2024Updated last year
- Large language models to generate stable crystals.☆117Jun 18, 2024Updated last year
- Space Group Informed Transformer for Crystalline Materials Generation☆133Jul 19, 2025Updated 7 months ago
- ☆20Feb 16, 2024Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆30May 31, 2023Updated 2 years ago
- add the influence of external field to REANN model☆25Sep 20, 2024Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆43Feb 15, 2023Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆42Feb 28, 2022Updated 4 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 2 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- The largest KG for material science☆29Nov 14, 2024Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆60Sep 10, 2023Updated 2 years ago