atomicarchitects / DeNSLinks
[TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
☆39Updated 10 months ago
Alternatives and similar repositories for DeNS
Users that are interested in DeNS are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 2 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆67Updated 9 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆57Updated 2 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Updated 9 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆59Updated 2 months ago
- ☆23Updated 3 weeks ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆109Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆58Updated last year
- Text-based modeling of materials.☆34Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆80Updated this week
- Build neural networks for machine learning force fields with JAX☆127Updated 6 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆53Updated this week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆21Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- ☆60Updated last year
- Official implementation of DeepDFT model☆85Updated 2 years ago
- ☆34Updated 9 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆33Updated 3 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆35Updated last week
- train and use graph-based ML models of potential energy surfaces☆116Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- ☆48Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months ago