atomicarchitects / DeNSLinks
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
☆35Updated 3 months ago
Alternatives and similar repositories for DeNS
Users that are interested in DeNS are comparing it to the libraries listed below
Sorting:
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆48Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆50Updated 2 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆57Updated 3 months ago
- ☆16Updated 2 weeks ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆61Updated 7 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆34Updated 5 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated 11 months ago
- ☆34Updated 3 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 7 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 3 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆33Updated this week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆18Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆39Updated last year
- Point Edge Transformer☆29Updated last week
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆21Updated 3 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last month
- Text-based modeling of materials.☆32Updated 6 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆52Updated 4 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated 4 months ago
- ☆56Updated 6 months ago
- Official implementation of DeepDFT model☆77Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆13Updated last month
- Build neural networks for machine learning force fields with JAX☆119Updated last month
- MESS: Modern Electronic Structure Simulations☆30Updated 2 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆53Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year