icecream126 / HNeR-SLinks
☆11Updated last year
Alternatives and similar repositories for HNeR-S
Users that are interested in HNeR-S are comparing it to the libraries listed below
Sorting:
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆25Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Updated 2 years ago
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆41Updated last month
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆18Updated 4 months ago
- ☆42Updated 6 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆60Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆40Updated last year
- Code for the paper https://arxiv.org/abs/2402.04997☆101Updated last year
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Boltzmann Generators and Normalizing Flows in PyTorch☆184Updated last year
- ☆12Updated last year
- ☆60Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆172Updated last year
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Updated 2 years ago
- ☆20Updated 5 months ago
- E(3) Steerable Graph Neural Network☆124Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 2 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆283Updated 3 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆52Updated 5 months ago
- Deep PXRD Crystallography with CDVAE.☆25Updated 6 months ago
- Learning energy decompositions for partial inference in GFlowNets☆16Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆265Updated 2 years ago
- ☆34Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- ☆26Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- ☆59Updated 3 years ago