tummfm / relative-entropyLinks
Deep Coarse-grained Potentials via Relative Entropy Minimization
☆18Updated 2 years ago
Alternatives and similar repositories for relative-entropy
Users that are interested in relative-entropy are comparing it to the libraries listed below
Sorting:
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆25Updated 2 weeks ago
- Nomalizing flows for orbita-free DFT☆11Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆83Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆65Updated 9 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- ☆23Updated 2 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆64Updated last week
- A JAX library for Density Functional Theory.☆54Updated 2 months ago
- ☆22Updated 8 months ago
- ☆12Updated 2 years ago
- Pretrained model for molecular wavefunctions☆55Updated 2 weeks ago
- Steerable E(3) GNN in jax☆24Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆43Updated 4 months ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Updated 5 years ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Updated 11 months ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆32Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆110Updated 9 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆42Updated last week
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆86Updated last month
- CUDA implementations of MACE models☆20Updated 5 months ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Updated 3 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆69Updated 3 weeks ago
- ☆10Updated 2 years ago
- variational free-energy of dense hydrogen☆13Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated last week
- ☆33Updated last week