ccr-cheng / InfGCN-pytorchLinks
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
☆15Updated last year
Alternatives and similar repositories for InfGCN-pytorch
Users that are interested in InfGCN-pytorch are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆24Updated 9 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆30Updated 4 months ago
- ☆34Updated 4 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆22Updated 8 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆37Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆49Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆51Updated 3 months ago
- Data and code for graph neural network accelerated molecular dynamics☆41Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆36Updated 3 weeks ago
- Higher order equivariant graph neural networks for 3D point clouds☆39Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- ☆10Updated last year
- ☆16Updated last year
- ☆19Updated 4 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆21Updated 10 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆16Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated 2 weeks ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆20Updated 9 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆23Updated 4 months ago
- AI for crystal materials☆58Updated this week
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆62Updated 7 months ago
- Official implementation of DeepDFT model☆79Updated 2 years ago