seongsukim-ml / GPWNOLinks
Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the bases: Gaussian-type orbital and plane-wave.
☆23Updated last year
Alternatives and similar repositories for GPWNO
Users that are interested in GPWNO are comparing it to the libraries listed below
Sorting:
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆65Updated 10 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆34Updated last month
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 7 months ago
- Deep PXRD Crystallography with CDVAE.☆20Updated 2 months ago
- ☆59Updated 9 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆46Updated last month
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆31Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 4 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆44Updated 2 years ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆99Updated 3 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- Flow matching for accelerated simulation of atomic transport☆13Updated 7 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆26Updated 6 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆51Updated last year
- Official implementation of DeepDFT model☆82Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆125Updated 3 months ago
- ☆20Updated 2 months ago
- ☆46Updated 9 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆103Updated last year